USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 388 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 LYS NZ :NH3+ -168:sc= 0.527 (180deg=0.126) USER MOD Set 1.2: A 37 GLN : amide:sc= -1.84! C(o=-1.3!,f=-4!) USER MOD Single : A 2 ASN : amide:sc= 1.13 K(o=1.1,f=-0.24) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.836 K(o=0.84,f=-0.84) USER MOD Single : A 13 MET CE :methyl 144:sc= -1.68 (180deg=-3.93!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -70:sc= 1.29 USER MOD Single : A 20 SER OG : rot 48:sc= 1.32 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 138:sc= -0.876 (180deg=-2.4) USER MOD Single : A 38 GLN : amide:sc= -0.002 X(o=-0.002,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.035) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -3.118 -5.946 -3.340 1.00 0.00 N ATOM 32 CA ASN A 2 -2.474 -4.812 -3.945 1.00 0.00 C ATOM 33 C ASN A 2 -3.271 -3.555 -3.790 1.00 0.00 C ATOM 34 O ASN A 2 -4.451 -3.500 -4.145 1.00 0.00 O ATOM 35 CB ASN A 2 -2.173 -5.049 -5.418 1.00 0.00 C ATOM 36 CG ASN A 2 -0.934 -5.864 -5.623 1.00 0.00 C ATOM 37 OD1 ASN A 2 -0.992 -7.077 -5.806 1.00 0.00 O ATOM 38 ND2 ASN A 2 0.187 -5.226 -5.598 1.00 0.00 N ATOM 0 HA ASN A 2 -1.532 -4.686 -3.411 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.019 -5.556 -5.882 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.061 -4.089 -5.922 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.064 -5.730 -5.733 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.197 -4.218 -5.443 1.00 0.00 H new ATOM 45 N ARG A 3 -2.626 -2.557 -3.278 1.00 0.00 N ATOM 46 CA ARG A 3 -3.207 -1.260 -3.107 1.00 0.00 C ATOM 47 C ARG A 3 -2.435 -0.301 -4.003 1.00 0.00 C ATOM 48 O ARG A 3 -1.263 -0.569 -4.339 1.00 0.00 O ATOM 49 CB ARG A 3 -3.095 -0.822 -1.641 1.00 0.00 C ATOM 50 CG ARG A 3 -4.212 0.099 -1.171 1.00 0.00 C ATOM 51 CD ARG A 3 -5.465 -0.697 -0.841 1.00 0.00 C ATOM 52 NE ARG A 3 -6.641 0.155 -0.596 1.00 0.00 N ATOM 53 CZ ARG A 3 -7.313 0.246 0.573 1.00 0.00 C ATOM 54 NH1 ARG A 3 -6.829 -0.329 1.668 1.00 0.00 N ATOM 55 NH2 ARG A 3 -8.459 0.938 0.638 1.00 0.00 N ATOM 0 H ARG A 3 -1.659 -2.620 -2.959 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.264 -1.270 -3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.084 -1.710 -1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.140 -0.317 -1.498 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.886 0.654 -0.291 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.435 0.832 -1.946 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.682 -1.379 -1.663 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.278 -1.310 0.041 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.976 0.724 -1.373 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.948 -0.841 1.628 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.339 -0.259 2.549 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.825 1.397 -0.196 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.965 1.005 1.521 1.00 0.00 H new ATOM 69 N LEU A 4 -3.063 0.767 -4.406 1.00 0.00 N ATOM 70 CA LEU A 4 -2.446 1.742 -5.281 1.00 0.00 C ATOM 71 C LEU A 4 -2.179 3.025 -4.520 1.00 0.00 C ATOM 72 O LEU A 4 -3.049 3.513 -3.772 1.00 0.00 O ATOM 73 CB LEU A 4 -3.367 2.037 -6.469 1.00 0.00 C ATOM 74 CG LEU A 4 -3.831 0.828 -7.293 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.824 1.260 -8.354 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.649 0.111 -7.929 1.00 0.00 C ATOM 0 H LEU A 4 -4.021 0.993 -4.140 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.503 1.337 -5.648 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.251 2.554 -6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.852 2.727 -7.137 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.324 0.129 -6.618 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.143 0.391 -8.929 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.691 1.717 -7.877 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.353 1.983 -9.020 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.008 -0.741 -8.506 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.118 0.798 -8.588 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.973 -0.239 -7.149 1.00 0.00 H new ATOM 88 N GLY A 5 -0.997 3.559 -4.675 1.00 0.00 N ATOM 89 CA GLY A 5 -0.676 4.795 -4.032 1.00 0.00 C ATOM 90 C GLY A 5 0.386 5.537 -4.754 1.00 0.00 C ATOM 91 O GLY A 5 1.177 4.949 -5.473 1.00 0.00 O ATOM 0 H GLY A 5 -0.248 3.157 -5.238 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.571 5.414 -3.968 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.351 4.599 -3.010 1.00 0.00 H new ATOM 95 N ILE A 6 0.405 6.814 -4.556 1.00 0.00 N ATOM 96 CA ILE A 6 1.348 7.699 -5.182 1.00 0.00 C ATOM 97 C ILE A 6 2.476 7.952 -4.223 1.00 0.00 C ATOM 98 O ILE A 6 2.231 8.274 -3.064 1.00 0.00 O ATOM 99 CB ILE A 6 0.668 9.047 -5.541 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.591 8.796 -6.382 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.636 9.968 -6.285 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.518 9.986 -6.474 1.00 0.00 C ATOM 0 H ILE A 6 -0.252 7.290 -3.937 1.00 0.00 H new ATOM 0 HA ILE A 6 1.721 7.241 -6.098 1.00 0.00 H new ATOM 0 HB ILE A 6 0.379 9.543 -4.614 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.291 8.504 -7.388 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.138 7.955 -5.956 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.134 10.906 -6.525 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.502 10.171 -5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.962 9.485 -7.206 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.383 9.727 -7.085 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.851 10.266 -5.475 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.990 10.824 -6.929 1.00 0.00 H new ATOM 114 N ILE A 7 3.696 7.769 -4.678 1.00 0.00 N ATOM 115 CA ILE A 7 4.849 8.033 -3.850 1.00 0.00 C ATOM 116 C ILE A 7 4.900 9.520 -3.550 1.00 0.00 C ATOM 117 O ILE A 7 5.214 10.341 -4.421 1.00 0.00 O ATOM 118 CB ILE A 7 6.175 7.582 -4.513 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.128 6.087 -4.878 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.360 7.865 -3.585 1.00 0.00 C ATOM 121 CD1 ILE A 7 6.100 5.161 -3.679 1.00 0.00 C ATOM 0 H ILE A 7 3.914 7.438 -5.618 1.00 0.00 H new ATOM 0 HA ILE A 7 4.745 7.455 -2.932 1.00 0.00 H new ATOM 0 HB ILE A 7 6.305 8.153 -5.432 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.245 5.900 -5.489 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.997 5.845 -5.491 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.284 7.542 -4.066 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.413 8.934 -3.378 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.228 7.320 -2.650 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.067 4.126 -4.019 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.996 5.317 -3.078 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.217 5.373 -3.076 1.00 0.00 H new ATOM 133 N TYR A 8 4.546 9.846 -2.353 1.00 0.00 N ATOM 134 CA TYR A 8 4.466 11.200 -1.907 1.00 0.00 C ATOM 135 C TYR A 8 5.804 11.628 -1.354 1.00 0.00 C ATOM 136 O TYR A 8 6.227 12.764 -1.539 1.00 0.00 O ATOM 137 CB TYR A 8 3.383 11.299 -0.824 1.00 0.00 C ATOM 138 CG TYR A 8 2.978 12.705 -0.438 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.541 13.338 0.665 1.00 0.00 C ATOM 140 CD2 TYR A 8 2.005 13.385 -1.159 1.00 0.00 C ATOM 141 CE1 TYR A 8 3.149 14.610 1.036 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.610 14.659 -0.798 1.00 0.00 C ATOM 143 CZ TYR A 8 2.183 15.266 0.302 1.00 0.00 C ATOM 144 OH TYR A 8 1.784 16.537 0.674 1.00 0.00 O ATOM 0 H TYR A 8 4.298 9.163 -1.638 1.00 0.00 H new ATOM 0 HA TYR A 8 4.207 11.857 -2.738 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.497 10.766 -1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.737 10.783 0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.298 12.827 1.241 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.550 12.910 -2.016 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.596 15.088 1.895 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.857 15.177 -1.373 1.00 0.00 H new ATOM 0 HH TYR A 8 1.097 16.859 0.053 1.00 0.00 H new ATOM 154 N GLU A 9 6.482 10.697 -0.720 1.00 0.00 N ATOM 155 CA GLU A 9 7.723 10.981 -0.048 1.00 0.00 C ATOM 156 C GLU A 9 8.441 9.662 0.245 1.00 0.00 C ATOM 157 O GLU A 9 7.851 8.586 0.099 1.00 0.00 O ATOM 158 CB GLU A 9 7.400 11.724 1.249 1.00 0.00 C ATOM 159 CG GLU A 9 8.577 12.317 1.978 1.00 0.00 C ATOM 160 CD GLU A 9 8.170 12.803 3.311 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.231 14.025 3.564 1.00 0.00 O ATOM 162 OE2 GLU A 9 7.791 11.987 4.136 1.00 0.00 O ATOM 0 H GLU A 9 6.186 9.723 -0.658 1.00 0.00 H new ATOM 0 HA GLU A 9 8.374 11.599 -0.666 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.697 12.525 1.021 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.890 11.035 1.922 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.362 11.568 2.082 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.995 13.139 1.397 1.00 0.00 H new ATOM 169 N ILE A 10 9.692 9.750 0.634 1.00 0.00 N ATOM 170 CA ILE A 10 10.511 8.598 0.940 1.00 0.00 C ATOM 171 C ILE A 10 11.063 8.743 2.348 1.00 0.00 C ATOM 172 O ILE A 10 11.422 9.852 2.762 1.00 0.00 O ATOM 173 CB ILE A 10 11.692 8.506 -0.059 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.165 8.420 -1.493 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.617 7.336 0.264 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.477 7.109 -1.841 1.00 0.00 C ATOM 0 H ILE A 10 10.178 10.639 0.749 1.00 0.00 H new ATOM 0 HA ILE A 10 9.905 7.695 0.864 1.00 0.00 H new ATOM 0 HB ILE A 10 12.287 9.414 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.463 9.237 -1.657 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.997 8.572 -2.181 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.432 7.306 -0.459 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.026 7.462 1.267 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.055 6.404 0.216 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.137 7.140 -2.876 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.179 6.285 -1.714 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.621 6.961 -1.182 1.00 0.00 H new ATOM 188 N GLN A 11 11.121 7.648 3.073 1.00 0.00 N ATOM 189 CA GLN A 11 11.645 7.618 4.419 1.00 0.00 C ATOM 190 C GLN A 11 12.666 6.496 4.550 1.00 0.00 C ATOM 191 O GLN A 11 12.373 5.440 5.117 1.00 0.00 O ATOM 192 CB GLN A 11 10.510 7.426 5.442 1.00 0.00 C ATOM 193 CG GLN A 11 9.595 8.599 5.544 1.00 0.00 C ATOM 194 CD GLN A 11 10.337 9.866 5.904 1.00 0.00 C ATOM 195 OE1 GLN A 11 11.307 9.848 6.674 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.937 10.951 5.330 1.00 0.00 N ATOM 0 H GLN A 11 10.800 6.740 2.738 1.00 0.00 H new ATOM 0 HA GLN A 11 12.132 8.571 4.625 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.929 6.545 5.167 1.00 0.00 H new ATOM 0 HB3 GLN A 11 10.945 7.228 6.422 1.00 0.00 H new ATOM 0 HG2 GLN A 11 9.078 8.739 4.595 1.00 0.00 H new ATOM 0 HG3 GLN A 11 8.832 8.399 6.296 1.00 0.00 H new ATOM 0 HE21 GLN A 11 9.134 10.929 4.701 1.00 0.00 H new ATOM 0 HE22 GLN A 11 10.424 11.830 5.505 1.00 0.00 H new ATOM 205 N GLY A 12 13.841 6.709 3.995 1.00 0.00 N ATOM 206 CA GLY A 12 14.886 5.711 4.039 1.00 0.00 C ATOM 207 C GLY A 12 14.539 4.527 3.177 1.00 0.00 C ATOM 208 O GLY A 12 14.469 4.636 1.948 1.00 0.00 O ATOM 0 H GLY A 12 14.096 7.568 3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.826 6.148 3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.038 5.384 5.068 1.00 0.00 H new ATOM 212 N MET A 13 14.281 3.407 3.804 1.00 0.00 N ATOM 213 CA MET A 13 13.894 2.212 3.081 1.00 0.00 C ATOM 214 C MET A 13 12.394 2.045 3.097 1.00 0.00 C ATOM 215 O MET A 13 11.855 1.010 2.704 1.00 0.00 O ATOM 216 CB MET A 13 14.603 0.972 3.612 1.00 0.00 C ATOM 217 CG MET A 13 16.027 0.795 3.084 1.00 0.00 C ATOM 218 SD MET A 13 16.108 0.099 1.396 1.00 0.00 S ATOM 219 CE MET A 13 15.792 1.532 0.354 1.00 0.00 C ATOM 0 H MET A 13 14.331 3.293 4.816 1.00 0.00 H new ATOM 0 HA MET A 13 14.210 2.333 2.045 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.634 1.022 4.700 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.017 0.091 3.350 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.530 1.762 3.093 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.577 0.143 3.762 1.00 0.00 H new ATOM 0 HE1 MET A 13 16.392 1.461 -0.553 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.735 1.563 0.089 1.00 0.00 H new ATOM 0 HE3 MET A 13 16.058 2.441 0.895 1.00 0.00 H new ATOM 229 N LYS A 14 11.728 3.076 3.540 1.00 0.00 N ATOM 230 CA LYS A 14 10.295 3.137 3.569 1.00 0.00 C ATOM 231 C LYS A 14 9.848 4.228 2.614 1.00 0.00 C ATOM 232 O LYS A 14 10.638 5.109 2.256 1.00 0.00 O ATOM 233 CB LYS A 14 9.801 3.449 4.985 1.00 0.00 C ATOM 234 CG LYS A 14 10.340 2.509 6.041 1.00 0.00 C ATOM 235 CD LYS A 14 9.850 2.873 7.428 1.00 0.00 C ATOM 236 CE LYS A 14 10.349 1.869 8.449 1.00 0.00 C ATOM 237 NZ LYS A 14 9.974 2.229 9.824 1.00 0.00 N ATOM 0 H LYS A 14 12.179 3.917 3.899 1.00 0.00 H new ATOM 0 HA LYS A 14 9.878 2.176 3.269 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.084 4.470 5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.712 3.408 4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.038 1.488 5.806 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.430 2.531 6.024 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.197 3.872 7.692 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.760 2.901 7.439 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.946 0.884 8.212 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.434 1.794 8.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.339 1.511 10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.380 3.156 10.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.938 2.274 9.901 1.00 0.00 H new ATOM 251 N ALA A 15 8.633 4.166 2.188 1.00 0.00 N ATOM 252 CA ALA A 15 8.076 5.142 1.296 1.00 0.00 C ATOM 253 C ALA A 15 6.710 5.549 1.786 1.00 0.00 C ATOM 254 O ALA A 15 6.016 4.758 2.426 1.00 0.00 O ATOM 255 CB ALA A 15 7.986 4.585 -0.118 1.00 0.00 C ATOM 0 H ALA A 15 7.982 3.426 2.450 1.00 0.00 H new ATOM 0 HA ALA A 15 8.726 6.016 1.276 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.561 5.340 -0.780 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.983 4.316 -0.467 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.349 3.700 -0.121 1.00 0.00 H new ATOM 261 N VAL A 16 6.348 6.771 1.511 1.00 0.00 N ATOM 262 CA VAL A 16 5.051 7.303 1.876 1.00 0.00 C ATOM 263 C VAL A 16 4.195 7.313 0.636 1.00 0.00 C ATOM 264 O VAL A 16 4.516 8.009 -0.336 1.00 0.00 O ATOM 265 CB VAL A 16 5.134 8.766 2.407 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.761 9.260 2.855 1.00 0.00 C ATOM 267 CG2 VAL A 16 6.126 8.891 3.541 1.00 0.00 C ATOM 0 H VAL A 16 6.946 7.438 1.023 1.00 0.00 H new ATOM 0 HA VAL A 16 4.640 6.679 2.669 1.00 0.00 H new ATOM 0 HB VAL A 16 5.482 9.390 1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.844 10.283 3.222 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.071 9.232 2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.386 8.618 3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.157 9.925 3.885 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.822 8.244 4.363 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.116 8.595 3.193 1.00 0.00 H new ATOM 277 N VAL A 17 3.154 6.542 0.640 1.00 0.00 N ATOM 278 CA VAL A 17 2.262 6.503 -0.479 1.00 0.00 C ATOM 279 C VAL A 17 0.946 7.153 -0.155 1.00 0.00 C ATOM 280 O VAL A 17 0.326 6.856 0.861 1.00 0.00 O ATOM 281 CB VAL A 17 2.001 5.073 -1.025 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.194 4.555 -1.782 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.597 4.103 0.078 1.00 0.00 C ATOM 0 H VAL A 17 2.898 5.926 1.411 1.00 0.00 H new ATOM 0 HA VAL A 17 2.772 7.063 -1.263 1.00 0.00 H new ATOM 0 HB VAL A 17 1.161 5.145 -1.716 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.982 3.552 -2.153 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.406 5.215 -2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.059 4.522 -1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.425 3.116 -0.351 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.394 4.043 0.819 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.683 4.456 0.556 1.00 0.00 H new ATOM 293 N LEU A 18 0.546 8.049 -0.989 1.00 0.00 N ATOM 294 CA LEU A 18 -0.737 8.641 -0.897 1.00 0.00 C ATOM 295 C LEU A 18 -1.623 7.783 -1.753 1.00 0.00 C ATOM 296 O LEU A 18 -1.556 7.835 -2.981 1.00 0.00 O ATOM 297 CB LEU A 18 -0.699 10.086 -1.402 1.00 0.00 C ATOM 298 CG LEU A 18 -2.040 10.823 -1.485 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.670 10.975 -0.110 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.854 12.182 -2.135 1.00 0.00 C ATOM 0 H LEU A 18 1.112 8.394 -1.765 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.100 8.690 0.130 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.037 10.657 -0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.248 10.088 -2.394 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.715 10.227 -2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.620 11.502 -0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.842 9.989 0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.001 11.543 0.536 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.814 12.695 -2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.157 12.776 -1.543 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.456 12.053 -3.142 1.00 0.00 H new ATOM 312 N THR A 19 -2.379 6.953 -1.110 1.00 0.00 N ATOM 313 CA THR A 19 -3.192 5.967 -1.773 1.00 0.00 C ATOM 314 C THR A 19 -4.304 6.596 -2.596 1.00 0.00 C ATOM 315 O THR A 19 -4.628 7.783 -2.428 1.00 0.00 O ATOM 316 CB THR A 19 -3.807 5.009 -0.741 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.394 5.772 0.318 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.753 4.088 -0.166 1.00 0.00 C ATOM 0 H THR A 19 -2.455 6.935 -0.093 1.00 0.00 H new ATOM 0 HA THR A 19 -2.539 5.420 -2.453 1.00 0.00 H new ATOM 0 HB THR A 19 -4.566 4.403 -1.236 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.686 6.194 0.848 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.212 3.419 0.562 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.307 3.500 -0.968 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.980 4.680 0.323 1.00 0.00 H new ATOM 326 N SER A 20 -4.922 5.798 -3.445 1.00 0.00 N ATOM 327 CA SER A 20 -6.060 6.224 -4.239 1.00 0.00 C ATOM 328 C SER A 20 -7.289 6.438 -3.335 1.00 0.00 C ATOM 329 O SER A 20 -8.337 6.894 -3.769 1.00 0.00 O ATOM 330 CB SER A 20 -6.331 5.151 -5.282 1.00 0.00 C ATOM 331 OG SER A 20 -6.203 3.863 -4.686 1.00 0.00 O ATOM 0 H SER A 20 -4.647 4.829 -3.605 1.00 0.00 H new ATOM 0 HA SER A 20 -5.848 7.172 -4.733 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.333 5.274 -5.694 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.631 5.250 -6.111 1.00 0.00 H new ATOM 0 HG SER A 20 -6.705 3.841 -3.845 1.00 0.00 H new ATOM 337 N GLU A 21 -7.121 6.096 -2.067 1.00 0.00 N ATOM 338 CA GLU A 21 -8.142 6.217 -1.061 1.00 0.00 C ATOM 339 C GLU A 21 -7.908 7.503 -0.260 1.00 0.00 C ATOM 340 O GLU A 21 -8.658 7.818 0.666 1.00 0.00 O ATOM 341 CB GLU A 21 -8.086 5.005 -0.119 1.00 0.00 C ATOM 342 CG GLU A 21 -7.512 3.732 -0.746 1.00 0.00 C ATOM 343 CD GLU A 21 -8.386 3.128 -1.826 1.00 0.00 C ATOM 344 OE1 GLU A 21 -9.290 2.343 -1.501 1.00 0.00 O ATOM 345 OE2 GLU A 21 -8.150 3.368 -3.016 1.00 0.00 O ATOM 0 H GLU A 21 -6.244 5.717 -1.709 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.122 6.254 -1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.486 5.267 0.752 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.093 4.794 0.240 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.533 3.957 -1.169 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.357 2.991 0.038 1.00 0.00 H new ATOM 352 N GLY A 22 -6.835 8.219 -0.607 1.00 0.00 N ATOM 353 CA GLY A 22 -6.535 9.489 0.024 1.00 0.00 C ATOM 354 C GLY A 22 -5.814 9.370 1.358 1.00 0.00 C ATOM 355 O GLY A 22 -5.843 10.296 2.155 1.00 0.00 O ATOM 0 H GLY A 22 -6.165 7.934 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.923 10.083 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.466 10.035 0.175 1.00 0.00 H new ATOM 359 N GLU A 23 -5.179 8.248 1.616 1.00 0.00 N ATOM 360 CA GLU A 23 -4.463 8.052 2.882 1.00 0.00 C ATOM 361 C GLU A 23 -2.971 7.898 2.641 1.00 0.00 C ATOM 362 O GLU A 23 -2.565 7.316 1.628 1.00 0.00 O ATOM 363 CB GLU A 23 -4.988 6.813 3.601 1.00 0.00 C ATOM 364 CG GLU A 23 -6.413 6.939 4.087 1.00 0.00 C ATOM 365 CD GLU A 23 -6.577 8.036 5.113 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.502 8.864 4.983 1.00 0.00 O ATOM 367 OE2 GLU A 23 -5.780 8.092 6.067 1.00 0.00 O ATOM 0 H GLU A 23 -5.137 7.454 0.977 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.632 8.932 3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.919 5.959 2.927 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.342 6.600 4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.067 7.138 3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.732 5.990 4.519 1.00 0.00 H new ATOM 374 N PHE A 24 -2.168 8.395 3.560 1.00 0.00 N ATOM 375 CA PHE A 24 -0.722 8.280 3.462 1.00 0.00 C ATOM 376 C PHE A 24 -0.273 7.045 4.203 1.00 0.00 C ATOM 377 O PHE A 24 -0.398 6.966 5.423 1.00 0.00 O ATOM 378 CB PHE A 24 -0.004 9.499 4.058 1.00 0.00 C ATOM 379 CG PHE A 24 -0.311 10.808 3.397 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.532 11.315 2.429 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.433 11.536 3.751 1.00 0.00 C ATOM 382 CE1 PHE A 24 0.260 12.518 1.827 1.00 0.00 C ATOM 383 CE2 PHE A 24 -1.707 12.744 3.147 1.00 0.00 C ATOM 384 CZ PHE A 24 -0.857 13.234 2.184 1.00 0.00 C ATOM 0 H PHE A 24 -2.494 8.887 4.392 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.466 8.219 2.404 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.265 9.574 5.114 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.071 9.328 4.007 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.413 10.760 2.143 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.101 11.154 4.509 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.927 12.903 1.070 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.586 13.304 3.429 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.067 14.181 1.709 1.00 0.00 H new ATOM 394 N LEU A 25 0.220 6.095 3.490 1.00 0.00 N ATOM 395 CA LEU A 25 0.675 4.869 4.088 1.00 0.00 C ATOM 396 C LEU A 25 2.171 4.766 3.989 1.00 0.00 C ATOM 397 O LEU A 25 2.766 5.161 2.987 1.00 0.00 O ATOM 398 CB LEU A 25 0.046 3.642 3.418 1.00 0.00 C ATOM 399 CG LEU A 25 -1.329 3.166 3.922 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.418 4.188 3.649 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.673 1.841 3.275 1.00 0.00 C ATOM 0 H LEU A 25 0.324 6.136 2.476 1.00 0.00 H new ATOM 0 HA LEU A 25 0.369 4.888 5.134 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.044 3.853 2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.744 2.811 3.520 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.269 3.042 5.003 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.371 3.812 4.020 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.175 5.123 4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.491 4.364 2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.646 1.504 3.632 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.705 1.962 2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.915 1.102 3.535 1.00 0.00 H new ATOM 413 N ILE A 26 2.768 4.264 5.021 1.00 0.00 N ATOM 414 CA ILE A 26 4.177 4.006 5.042 1.00 0.00 C ATOM 415 C ILE A 26 4.370 2.567 4.601 1.00 0.00 C ATOM 416 O ILE A 26 3.844 1.637 5.232 1.00 0.00 O ATOM 417 CB ILE A 26 4.789 4.203 6.463 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.474 5.609 7.025 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.301 3.966 6.444 1.00 0.00 C ATOM 420 CD1 ILE A 26 5.126 6.761 6.271 1.00 0.00 C ATOM 0 H ILE A 26 2.287 4.017 5.886 1.00 0.00 H new ATOM 0 HA ILE A 26 4.684 4.708 4.380 1.00 0.00 H new ATOM 0 HB ILE A 26 4.329 3.466 7.121 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.394 5.754 7.017 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.794 5.648 8.066 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.704 4.109 7.446 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.506 2.948 6.113 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.771 4.672 5.759 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.847 7.706 6.738 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.210 6.648 6.300 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.788 6.755 5.235 1.00 0.00 H new ATOM 432 N ILE A 27 5.043 2.387 3.509 1.00 0.00 N ATOM 433 CA ILE A 27 5.289 1.073 2.964 1.00 0.00 C ATOM 434 C ILE A 27 6.777 0.873 2.748 1.00 0.00 C ATOM 435 O ILE A 27 7.556 1.807 2.905 1.00 0.00 O ATOM 436 CB ILE A 27 4.566 0.863 1.599 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.082 1.866 0.552 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.053 0.983 1.758 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.824 1.450 -0.878 1.00 0.00 C ATOM 0 H ILE A 27 5.444 3.148 2.960 1.00 0.00 H new ATOM 0 HA ILE A 27 4.900 0.351 3.682 1.00 0.00 H new ATOM 0 HB ILE A 27 4.790 -0.145 1.250 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.612 2.834 0.728 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.154 2.002 0.692 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.572 0.832 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.700 0.228 2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.804 1.975 2.136 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.217 2.209 -1.554 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.317 0.498 -1.075 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.751 1.342 -1.038 1.00 0.00 H new ATOM 451 N ARG A 28 7.155 -0.343 2.449 1.00 0.00 N ATOM 452 CA ARG A 28 8.521 -0.679 2.073 1.00 0.00 C ATOM 453 C ARG A 28 8.863 -0.021 0.752 1.00 0.00 C ATOM 454 O ARG A 28 8.113 -0.136 -0.228 1.00 0.00 O ATOM 455 CB ARG A 28 8.690 -2.193 1.913 1.00 0.00 C ATOM 456 CG ARG A 28 8.474 -3.004 3.167 1.00 0.00 C ATOM 457 CD ARG A 28 8.678 -4.486 2.903 1.00 0.00 C ATOM 458 NE ARG A 28 8.340 -5.295 4.074 1.00 0.00 N ATOM 459 CZ ARG A 28 7.871 -6.549 4.049 1.00 0.00 C ATOM 460 NH1 ARG A 28 7.740 -7.199 2.897 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.557 -7.152 5.180 1.00 0.00 N ATOM 0 H ARG A 28 6.522 -1.143 2.457 1.00 0.00 H new ATOM 0 HA ARG A 28 9.183 -0.324 2.863 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.993 -2.541 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.695 -2.392 1.540 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.164 -2.671 3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.466 -2.834 3.544 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.062 -4.793 2.058 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.716 -4.666 2.623 1.00 0.00 H new ATOM 0 HE ARG A 28 8.473 -4.866 4.990 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.998 -6.743 2.022 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.382 -8.154 2.888 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.672 -6.663 6.068 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.199 -8.107 5.167 1.00 0.00 H new ATOM 475 N ARG A 29 9.963 0.670 0.715 1.00 0.00 N ATOM 476 CA ARG A 29 10.393 1.291 -0.501 1.00 0.00 C ATOM 477 C ARG A 29 11.147 0.282 -1.334 1.00 0.00 C ATOM 478 O ARG A 29 12.083 -0.351 -0.850 1.00 0.00 O ATOM 479 CB ARG A 29 11.305 2.498 -0.241 1.00 0.00 C ATOM 480 CG ARG A 29 11.580 3.290 -1.503 1.00 0.00 C ATOM 481 CD ARG A 29 12.943 3.954 -1.528 1.00 0.00 C ATOM 482 NE ARG A 29 13.086 4.764 -2.755 1.00 0.00 N ATOM 483 CZ ARG A 29 13.845 5.860 -2.900 1.00 0.00 C ATOM 484 NH1 ARG A 29 14.732 6.203 -1.979 1.00 0.00 N ATOM 485 NH2 ARG A 29 13.732 6.585 -4.001 1.00 0.00 N ATOM 0 H ARG A 29 10.579 0.818 1.514 1.00 0.00 H new ATOM 0 HA ARG A 29 9.505 1.645 -1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.841 3.149 0.500 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.248 2.154 0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.495 2.626 -2.363 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.812 4.055 -1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.065 4.586 -0.648 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.726 3.197 -1.488 1.00 0.00 H new ATOM 0 HE ARG A 29 12.556 4.460 -3.572 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.846 5.630 -1.143 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.301 7.040 -2.106 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.073 6.308 -4.728 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.304 7.421 -4.122 1.00 0.00 H new ATOM 499 N ARG A 30 10.723 0.105 -2.551 1.00 0.00 N ATOM 500 CA ARG A 30 11.445 -0.727 -3.473 1.00 0.00 C ATOM 501 C ARG A 30 12.412 0.182 -4.235 1.00 0.00 C ATOM 502 O ARG A 30 12.251 1.411 -4.199 1.00 0.00 O ATOM 503 CB ARG A 30 10.497 -1.496 -4.427 1.00 0.00 C ATOM 504 CG ARG A 30 9.731 -2.669 -3.786 1.00 0.00 C ATOM 505 CD ARG A 30 8.458 -2.211 -3.077 1.00 0.00 C ATOM 506 NE ARG A 30 7.581 -3.332 -2.674 1.00 0.00 N ATOM 507 CZ ARG A 30 6.634 -3.907 -3.452 1.00 0.00 C ATOM 508 NH1 ARG A 30 6.475 -3.534 -4.722 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.852 -4.846 -2.949 1.00 0.00 N ATOM 0 H ARG A 30 9.876 0.528 -2.931 1.00 0.00 H new ATOM 0 HA ARG A 30 11.995 -1.499 -2.935 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.774 -0.793 -4.839 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.082 -1.879 -5.264 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.474 -3.396 -4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.379 -3.177 -3.072 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.730 -1.634 -2.193 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.903 -1.543 -3.735 1.00 0.00 H new ATOM 0 HE ARG A 30 7.700 -3.703 -1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.071 -2.807 -5.118 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.758 -3.975 -5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.963 -5.136 -1.977 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.137 -5.281 -3.532 1.00 0.00 H new ATOM 523 N LYS A 31 13.381 -0.388 -4.915 1.00 0.00 N ATOM 524 CA LYS A 31 14.455 0.387 -5.566 1.00 0.00 C ATOM 525 C LYS A 31 13.942 1.324 -6.663 1.00 0.00 C ATOM 526 O LYS A 31 14.497 2.408 -6.886 1.00 0.00 O ATOM 527 CB LYS A 31 15.518 -0.555 -6.130 1.00 0.00 C ATOM 528 CG LYS A 31 16.219 -1.387 -5.069 1.00 0.00 C ATOM 529 CD LYS A 31 16.973 -2.544 -5.689 1.00 0.00 C ATOM 530 CE LYS A 31 17.341 -3.589 -4.647 1.00 0.00 C ATOM 531 NZ LYS A 31 17.891 -4.815 -5.263 1.00 0.00 N ATOM 0 H LYS A 31 13.462 -1.397 -5.042 1.00 0.00 H new ATOM 0 HA LYS A 31 14.894 1.020 -4.795 1.00 0.00 H new ATOM 0 HB2 LYS A 31 15.052 -1.223 -6.854 1.00 0.00 H new ATOM 0 HB3 LYS A 31 16.262 0.031 -6.670 1.00 0.00 H new ATOM 0 HG2 LYS A 31 16.910 -0.758 -4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 31 15.485 -1.767 -4.358 1.00 0.00 H new ATOM 0 HD2 LYS A 31 16.363 -3.003 -6.467 1.00 0.00 H new ATOM 0 HD3 LYS A 31 17.878 -2.174 -6.171 1.00 0.00 H new ATOM 0 HE2 LYS A 31 18.073 -3.170 -3.956 1.00 0.00 H new ATOM 0 HE3 LYS A 31 16.458 -3.843 -4.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 18.129 -5.501 -4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 17.184 -5.230 -5.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 18.748 -4.578 -5.802 1.00 0.00 H new ATOM 545 N ASP A 32 12.877 0.929 -7.324 1.00 0.00 N ATOM 546 CA ASP A 32 12.331 1.707 -8.436 1.00 0.00 C ATOM 547 C ASP A 32 11.359 2.802 -7.958 1.00 0.00 C ATOM 548 O ASP A 32 10.818 3.573 -8.768 1.00 0.00 O ATOM 549 CB ASP A 32 11.657 0.781 -9.463 1.00 0.00 C ATOM 550 CG ASP A 32 11.373 1.474 -10.778 1.00 0.00 C ATOM 551 OD1 ASP A 32 10.198 1.742 -11.091 1.00 0.00 O ATOM 552 OD2 ASP A 32 12.325 1.793 -11.517 1.00 0.00 O ATOM 0 H ASP A 32 12.364 0.072 -7.117 1.00 0.00 H new ATOM 0 HA ASP A 32 13.166 2.214 -8.919 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.298 -0.082 -9.643 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.723 0.403 -9.047 1.00 0.00 H new ATOM 557 N MET A 33 11.160 2.890 -6.650 1.00 0.00 N ATOM 558 CA MET A 33 10.247 3.877 -6.062 1.00 0.00 C ATOM 559 C MET A 33 10.722 5.298 -6.304 1.00 0.00 C ATOM 560 O MET A 33 11.695 5.757 -5.692 1.00 0.00 O ATOM 561 CB MET A 33 10.087 3.669 -4.566 1.00 0.00 C ATOM 562 CG MET A 33 8.785 3.030 -4.150 1.00 0.00 C ATOM 563 SD MET A 33 8.649 1.322 -4.675 1.00 0.00 S ATOM 564 CE MET A 33 6.994 0.934 -4.130 1.00 0.00 C ATOM 0 H MET A 33 11.619 2.288 -5.967 1.00 0.00 H new ATOM 0 HA MET A 33 9.286 3.730 -6.554 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.910 3.049 -4.210 1.00 0.00 H new ATOM 0 HB3 MET A 33 10.177 4.634 -4.068 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.692 3.080 -3.065 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.956 3.601 -4.568 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.485 0.352 -4.898 1.00 0.00 H new ATOM 0 HE2 MET A 33 7.041 0.355 -3.208 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.444 1.858 -3.951 1.00 0.00 H new ATOM 574 N LYS A 34 10.030 5.978 -7.176 1.00 0.00 N ATOM 575 CA LYS A 34 10.315 7.332 -7.514 1.00 0.00 C ATOM 576 C LYS A 34 9.170 8.179 -7.035 1.00 0.00 C ATOM 577 O LYS A 34 8.013 7.759 -7.122 1.00 0.00 O ATOM 578 CB LYS A 34 10.447 7.454 -9.016 1.00 0.00 C ATOM 579 CG LYS A 34 11.622 6.688 -9.589 1.00 0.00 C ATOM 580 CD LYS A 34 11.638 6.726 -11.103 1.00 0.00 C ATOM 581 CE LYS A 34 10.549 5.860 -11.710 1.00 0.00 C ATOM 582 NZ LYS A 34 10.722 4.441 -11.374 1.00 0.00 N ATOM 0 H LYS A 34 9.233 5.589 -7.680 1.00 0.00 H new ATOM 0 HA LYS A 34 11.246 7.658 -7.049 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.529 7.096 -9.483 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.548 8.507 -9.278 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.551 7.109 -9.206 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.579 5.652 -9.252 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.512 7.755 -11.440 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.610 6.390 -11.463 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.576 6.200 -11.356 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.553 5.979 -12.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.089 3.865 -11.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 11.708 4.161 -11.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.492 4.291 -10.371 1.00 0.00 H new ATOM 596 N VAL A 35 9.473 9.339 -6.537 1.00 0.00 N ATOM 597 CA VAL A 35 8.470 10.213 -5.974 1.00 0.00 C ATOM 598 C VAL A 35 7.610 10.831 -7.080 1.00 0.00 C ATOM 599 O VAL A 35 8.134 11.328 -8.086 1.00 0.00 O ATOM 600 CB VAL A 35 9.114 11.334 -5.109 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.065 12.068 -4.299 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.187 10.769 -4.186 1.00 0.00 C ATOM 0 H VAL A 35 10.421 9.713 -6.506 1.00 0.00 H new ATOM 0 HA VAL A 35 7.834 9.609 -5.327 1.00 0.00 H new ATOM 0 HB VAL A 35 9.584 12.043 -5.791 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.543 12.846 -3.704 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.337 12.522 -4.972 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.558 11.365 -3.638 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.619 11.576 -3.594 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.742 10.029 -3.521 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.968 10.298 -4.782 1.00 0.00 H new ATOM 612 N GLY A 36 6.307 10.748 -6.916 1.00 0.00 N ATOM 613 CA GLY A 36 5.395 11.356 -7.849 1.00 0.00 C ATOM 614 C GLY A 36 4.559 10.358 -8.619 1.00 0.00 C ATOM 615 O GLY A 36 3.488 10.690 -9.111 1.00 0.00 O ATOM 0 H GLY A 36 5.858 10.262 -6.140 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.732 12.031 -7.308 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.962 11.963 -8.555 1.00 0.00 H new ATOM 619 N GLN A 37 5.037 9.148 -8.738 1.00 0.00 N ATOM 620 CA GLN A 37 4.315 8.140 -9.499 1.00 0.00 C ATOM 621 C GLN A 37 3.412 7.285 -8.616 1.00 0.00 C ATOM 622 O GLN A 37 3.671 7.124 -7.410 1.00 0.00 O ATOM 623 CB GLN A 37 5.274 7.260 -10.300 1.00 0.00 C ATOM 624 CG GLN A 37 6.273 6.498 -9.452 1.00 0.00 C ATOM 625 CD GLN A 37 7.202 5.647 -10.277 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.485 5.949 -11.425 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.672 4.577 -9.713 1.00 0.00 N ATOM 0 H GLN A 37 5.914 8.830 -8.326 1.00 0.00 H new ATOM 0 HA GLN A 37 3.672 8.676 -10.197 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.693 6.547 -10.885 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.818 7.885 -11.008 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.859 7.205 -8.864 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.736 5.864 -8.746 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.416 4.353 -8.751 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.298 3.960 -10.231 1.00 0.00 H new ATOM 636 N GLN A 38 2.357 6.755 -9.213 1.00 0.00 N ATOM 637 CA GLN A 38 1.473 5.830 -8.544 1.00 0.00 C ATOM 638 C GLN A 38 2.003 4.423 -8.745 1.00 0.00 C ATOM 639 O GLN A 38 2.267 3.997 -9.882 1.00 0.00 O ATOM 640 CB GLN A 38 0.031 5.954 -9.054 1.00 0.00 C ATOM 641 CG GLN A 38 -0.981 5.163 -8.234 1.00 0.00 C ATOM 642 CD GLN A 38 -2.411 5.450 -8.631 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.982 4.778 -9.488 1.00 0.00 O ATOM 644 NE2 GLN A 38 -2.997 6.447 -8.018 1.00 0.00 N ATOM 0 H GLN A 38 2.094 6.958 -10.177 1.00 0.00 H new ATOM 0 HA GLN A 38 1.448 6.066 -7.480 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.256 7.006 -9.052 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.009 5.615 -10.089 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.783 4.098 -8.351 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.848 5.397 -7.178 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.490 6.981 -7.312 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.961 6.690 -8.246 1.00 0.00 H new ATOM 653 N VAL A 39 2.181 3.729 -7.663 1.00 0.00 N ATOM 654 CA VAL A 39 2.753 2.409 -7.666 1.00 0.00 C ATOM 655 C VAL A 39 1.748 1.407 -7.115 1.00 0.00 C ATOM 656 O VAL A 39 0.759 1.788 -6.463 1.00 0.00 O ATOM 657 CB VAL A 39 4.050 2.362 -6.797 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.140 3.250 -7.386 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.750 2.772 -5.355 1.00 0.00 C ATOM 0 H VAL A 39 1.930 4.066 -6.734 1.00 0.00 H new ATOM 0 HA VAL A 39 3.007 2.153 -8.695 1.00 0.00 H new ATOM 0 HB VAL A 39 4.413 1.334 -6.797 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.031 3.197 -6.760 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.383 2.909 -8.392 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.787 4.280 -7.428 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.667 2.732 -4.767 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.353 3.787 -5.340 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.015 2.089 -4.928 1.00 0.00 H new ATOM 669 N SER A 40 1.988 0.152 -7.383 1.00 0.00 N ATOM 670 CA SER A 40 1.178 -0.914 -6.863 1.00 0.00 C ATOM 671 C SER A 40 2.002 -1.664 -5.830 1.00 0.00 C ATOM 672 O SER A 40 3.124 -2.097 -6.121 1.00 0.00 O ATOM 673 CB SER A 40 0.779 -1.865 -7.985 1.00 0.00 C ATOM 674 OG SER A 40 0.331 -1.155 -9.139 1.00 0.00 O ATOM 0 H SER A 40 2.758 -0.161 -7.974 1.00 0.00 H new ATOM 0 HA SER A 40 0.271 -0.511 -6.413 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.629 -2.493 -8.251 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.011 -2.530 -7.636 1.00 0.00 H new ATOM 0 HG SER A 40 0.084 -1.793 -9.841 1.00 0.00 H new ATOM 680 N PHE A 41 1.478 -1.795 -4.647 1.00 0.00 N ATOM 681 CA PHE A 41 2.180 -2.467 -3.586 1.00 0.00 C ATOM 682 C PHE A 41 1.262 -3.439 -2.944 1.00 0.00 C ATOM 683 O PHE A 41 0.049 -3.366 -3.138 1.00 0.00 O ATOM 684 CB PHE A 41 2.722 -1.477 -2.537 1.00 0.00 C ATOM 685 CG PHE A 41 1.689 -0.523 -1.980 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.406 0.674 -2.620 1.00 0.00 C ATOM 687 CD2 PHE A 41 0.998 -0.832 -0.817 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.459 1.537 -2.114 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.054 0.029 -0.307 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.219 1.213 -0.956 1.00 0.00 C ATOM 0 H PHE A 41 0.557 -1.442 -4.388 1.00 0.00 H new ATOM 0 HA PHE A 41 3.039 -2.984 -4.014 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.157 -2.043 -1.713 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.528 -0.897 -2.986 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.934 0.933 -3.526 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.204 -1.761 -0.305 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.247 2.466 -2.623 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.473 -0.223 0.602 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.963 1.888 -0.559 1.00 0.00 H new ATOM 700 N GLU A 42 1.812 -4.322 -2.195 1.00 0.00 N ATOM 701 CA GLU A 42 1.040 -5.325 -1.526 1.00 0.00 C ATOM 702 C GLU A 42 0.891 -4.968 -0.061 1.00 0.00 C ATOM 703 O GLU A 42 1.578 -4.077 0.437 1.00 0.00 O ATOM 704 CB GLU A 42 1.678 -6.699 -1.659 1.00 0.00 C ATOM 705 CG GLU A 42 1.692 -7.283 -3.064 1.00 0.00 C ATOM 706 CD GLU A 42 2.713 -6.677 -4.001 1.00 0.00 C ATOM 707 OE1 GLU A 42 3.802 -6.323 -3.567 1.00 0.00 O ATOM 708 OE2 GLU A 42 2.439 -6.562 -5.211 1.00 0.00 O ATOM 0 H GLU A 42 2.816 -4.377 -2.022 1.00 0.00 H new ATOM 0 HA GLU A 42 0.058 -5.362 -1.997 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.705 -6.639 -1.299 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.150 -7.390 -1.002 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.878 -8.355 -2.993 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.702 -7.159 -3.502 1.00 0.00 H new ATOM 715 N ASN A 43 0.022 -5.684 0.637 1.00 0.00 N ATOM 716 CA ASN A 43 -0.238 -5.409 2.054 1.00 0.00 C ATOM 717 C ASN A 43 0.913 -5.856 2.927 1.00 0.00 C ATOM 718 O ASN A 43 1.087 -5.366 4.046 1.00 0.00 O ATOM 719 CB ASN A 43 -1.555 -6.032 2.528 1.00 0.00 C ATOM 720 CG ASN A 43 -2.752 -5.094 2.392 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.648 -5.094 3.228 1.00 0.00 O ATOM 722 ND2 ASN A 43 -2.808 -4.327 1.322 1.00 0.00 N ATOM 0 H ASN A 43 -0.517 -6.460 0.252 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.334 -4.328 2.151 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.746 -6.939 1.955 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.453 -6.330 3.571 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.610 -3.715 1.175 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.049 -4.346 0.641 1.00 0.00 H new ATOM 729 N GLU A 44 1.721 -6.767 2.395 1.00 0.00 N ATOM 730 CA GLU A 44 2.910 -7.258 3.085 1.00 0.00 C ATOM 731 C GLU A 44 3.897 -6.130 3.277 1.00 0.00 C ATOM 732 O GLU A 44 4.580 -6.050 4.285 1.00 0.00 O ATOM 733 CB GLU A 44 3.598 -8.325 2.260 1.00 0.00 C ATOM 734 CG GLU A 44 2.761 -9.534 1.950 1.00 0.00 C ATOM 735 CD GLU A 44 3.376 -10.348 0.859 1.00 0.00 C ATOM 736 OE1 GLU A 44 3.772 -11.504 1.096 1.00 0.00 O ATOM 737 OE2 GLU A 44 3.485 -9.838 -0.275 1.00 0.00 O ATOM 0 H GLU A 44 1.572 -7.185 1.477 1.00 0.00 H new ATOM 0 HA GLU A 44 2.594 -7.666 4.045 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.926 -7.880 1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.494 -8.649 2.789 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.652 -10.145 2.846 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.760 -9.221 1.654 1.00 0.00 H new ATOM 744 N ASP A 45 3.945 -5.247 2.302 1.00 0.00 N ATOM 745 CA ASP A 45 4.901 -4.149 2.304 1.00 0.00 C ATOM 746 C ASP A 45 4.431 -2.988 3.136 1.00 0.00 C ATOM 747 O ASP A 45 5.181 -2.044 3.360 1.00 0.00 O ATOM 748 CB ASP A 45 5.205 -3.672 0.885 1.00 0.00 C ATOM 749 CG ASP A 45 5.987 -4.674 0.090 1.00 0.00 C ATOM 750 OD1 ASP A 45 7.217 -4.516 -0.084 1.00 0.00 O ATOM 751 OD2 ASP A 45 5.391 -5.634 -0.415 1.00 0.00 O ATOM 0 H ASP A 45 3.329 -5.265 1.489 1.00 0.00 H new ATOM 0 HA ASP A 45 5.815 -4.541 2.751 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.268 -3.458 0.370 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.764 -2.737 0.933 1.00 0.00 H new ATOM 756 N ILE A 46 3.206 -3.044 3.595 1.00 0.00 N ATOM 757 CA ILE A 46 2.667 -1.974 4.386 1.00 0.00 C ATOM 758 C ILE A 46 3.233 -2.031 5.792 1.00 0.00 C ATOM 759 O ILE A 46 3.078 -3.018 6.507 1.00 0.00 O ATOM 760 CB ILE A 46 1.113 -1.974 4.411 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.564 -1.873 2.982 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.586 -0.814 5.258 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.946 -1.919 2.896 1.00 0.00 C ATOM 0 H ILE A 46 2.565 -3.821 3.433 1.00 0.00 H new ATOM 0 HA ILE A 46 2.968 -1.037 3.917 1.00 0.00 H new ATOM 0 HB ILE A 46 0.775 -2.909 4.858 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.915 -0.943 2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.976 -2.688 2.387 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.504 -0.832 5.262 1.00 0.00 H new ATOM 0 HG22 ILE A 46 0.955 -0.912 6.279 1.00 0.00 H new ATOM 0 HG23 ILE A 46 0.931 0.130 4.837 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.254 -1.842 1.853 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.306 -2.860 3.312 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.368 -1.088 3.461 1.00 0.00 H new ATOM 775 N TYR A 47 3.906 -0.978 6.165 1.00 0.00 N ATOM 776 CA TYR A 47 4.508 -0.859 7.471 1.00 0.00 C ATOM 777 C TYR A 47 3.480 -0.348 8.468 1.00 0.00 C ATOM 778 O TYR A 47 3.654 -0.455 9.673 1.00 0.00 O ATOM 779 CB TYR A 47 5.698 0.103 7.410 1.00 0.00 C ATOM 780 CG TYR A 47 7.021 -0.528 7.058 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.559 -1.547 7.825 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.744 -0.083 5.967 1.00 0.00 C ATOM 783 CE1 TYR A 47 8.778 -2.102 7.506 1.00 0.00 C ATOM 784 CE2 TYR A 47 8.962 -0.635 5.644 1.00 0.00 C ATOM 785 CZ TYR A 47 9.477 -1.642 6.416 1.00 0.00 C ATOM 786 OH TYR A 47 10.697 -2.200 6.090 1.00 0.00 O ATOM 0 H TYR A 47 4.056 -0.166 5.566 1.00 0.00 H new ATOM 0 HA TYR A 47 4.860 -1.839 7.793 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.479 0.880 6.677 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.795 0.596 8.377 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.016 -1.911 8.684 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.345 0.713 5.356 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.184 -2.898 8.112 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.510 -0.276 4.785 1.00 0.00 H new ATOM 0 HH TYR A 47 11.055 -1.759 5.292 1.00 0.00 H new