USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=7 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 Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 1.27 K(o=1.3,f=-0.1) USER MOD Single : A 13 MET CE :methyl 155:sc= -0.8 (180deg=-2.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 168:sc= 0.0807 USER MOD Single : A 20 SER OG : rot 77:sc= 1.32 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 156:sc= 0 (180deg=-0.544) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.84 K(o=-0.84,f=-2.8!) USER MOD Single : A 38 GLN : amide:sc= -0.0404 K(o=-0.04,f=-1.1) USER MOD Single : A 40 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 43 ASN : amide:sc= -0.158 X(o=-0.16,f=-0.0039) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -3.299 -5.854 -3.083 1.00 0.00 N ATOM 32 CA ASN A 2 -2.588 -4.863 -3.895 1.00 0.00 C ATOM 33 C ASN A 2 -3.247 -3.508 -3.765 1.00 0.00 C ATOM 34 O ASN A 2 -4.454 -3.347 -4.034 1.00 0.00 O ATOM 35 CB ASN A 2 -2.525 -5.236 -5.382 1.00 0.00 C ATOM 36 CG ASN A 2 -1.629 -6.414 -5.679 1.00 0.00 C ATOM 37 OD1 ASN A 2 -2.093 -7.550 -5.776 1.00 0.00 O ATOM 38 ND2 ASN A 2 -0.344 -6.171 -5.818 1.00 0.00 N ATOM 0 HA ASN A 2 -1.567 -4.836 -3.513 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.532 -5.460 -5.733 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.174 -4.373 -5.949 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.302 -6.936 -6.012 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.007 -5.217 -5.731 1.00 0.00 H new ATOM 45 N ARG A 3 -2.486 -2.558 -3.351 1.00 0.00 N ATOM 46 CA ARG A 3 -2.963 -1.231 -3.157 1.00 0.00 C ATOM 47 C ARG A 3 -2.225 -0.316 -4.096 1.00 0.00 C ATOM 48 O ARG A 3 -1.090 -0.614 -4.495 1.00 0.00 O ATOM 49 CB ARG A 3 -2.746 -0.805 -1.710 1.00 0.00 C ATOM 50 CG ARG A 3 -3.622 0.356 -1.244 1.00 0.00 C ATOM 51 CD ARG A 3 -5.083 -0.052 -1.134 1.00 0.00 C ATOM 52 NE ARG A 3 -5.948 0.736 -2.029 1.00 0.00 N ATOM 53 CZ ARG A 3 -6.448 0.314 -3.209 1.00 0.00 C ATOM 54 NH1 ARG A 3 -6.231 -0.930 -3.632 1.00 0.00 N ATOM 55 NH2 ARG A 3 -7.194 1.125 -3.934 1.00 0.00 N ATOM 0 H ARG A 3 -1.497 -2.681 -3.133 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.032 -1.182 -3.366 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.930 -1.662 -1.063 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.700 -0.527 -1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.270 0.712 -0.276 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.528 1.187 -1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.182 -1.111 -1.374 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.417 0.074 -0.104 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.190 1.681 -1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.682 -1.574 -3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.614 -1.239 -4.526 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.392 2.069 -3.602 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.573 0.808 -4.826 1.00 0.00 H new ATOM 69 N LEU A 4 -2.858 0.757 -4.465 1.00 0.00 N ATOM 70 CA LEU A 4 -2.283 1.712 -5.366 1.00 0.00 C ATOM 71 C LEU A 4 -2.090 3.013 -4.628 1.00 0.00 C ATOM 72 O LEU A 4 -3.011 3.483 -3.942 1.00 0.00 O ATOM 73 CB LEU A 4 -3.211 1.939 -6.570 1.00 0.00 C ATOM 74 CG LEU A 4 -3.498 0.721 -7.460 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.465 1.095 -8.571 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.211 0.156 -8.045 1.00 0.00 C ATOM 0 H LEU A 4 -3.797 0.997 -4.147 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.327 1.337 -5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.162 2.321 -6.199 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.775 2.720 -7.193 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.955 -0.051 -6.841 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.659 0.222 -9.194 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.401 1.446 -8.136 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.030 1.886 -9.181 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.443 -0.706 -8.671 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.719 0.920 -8.647 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.548 -0.151 -7.236 1.00 0.00 H new ATOM 88 N GLY A 5 -0.924 3.578 -4.723 1.00 0.00 N ATOM 89 CA GLY A 5 -0.683 4.827 -4.072 1.00 0.00 C ATOM 90 C GLY A 5 0.390 5.598 -4.740 1.00 0.00 C ATOM 91 O GLY A 5 1.243 5.025 -5.400 1.00 0.00 O ATOM 0 H GLY A 5 -0.132 3.197 -5.241 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.601 5.415 -4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.408 4.648 -3.032 1.00 0.00 H new ATOM 95 N ILE A 6 0.360 6.875 -4.559 1.00 0.00 N ATOM 96 CA ILE A 6 1.315 7.764 -5.156 1.00 0.00 C ATOM 97 C ILE A 6 2.417 8.004 -4.164 1.00 0.00 C ATOM 98 O ILE A 6 2.139 8.327 -3.009 1.00 0.00 O ATOM 99 CB ILE A 6 0.653 9.121 -5.532 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.575 8.890 -6.425 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.657 10.042 -6.227 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.461 10.112 -6.582 1.00 0.00 C ATOM 0 H ILE A 6 -0.339 7.345 -3.983 1.00 0.00 H new ATOM 0 HA ILE A 6 1.706 7.313 -6.068 1.00 0.00 H new ATOM 0 HB ILE A 6 0.326 9.607 -4.613 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.239 8.568 -7.411 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.167 8.075 -6.008 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.171 10.984 -6.480 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.497 10.234 -5.559 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.019 9.564 -7.137 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.306 9.868 -7.226 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.828 10.423 -5.604 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.886 10.923 -7.029 1.00 0.00 H new ATOM 114 N ILE A 7 3.651 7.807 -4.583 1.00 0.00 N ATOM 115 CA ILE A 7 4.784 8.058 -3.722 1.00 0.00 C ATOM 116 C ILE A 7 4.847 9.528 -3.421 1.00 0.00 C ATOM 117 O ILE A 7 5.174 10.356 -4.285 1.00 0.00 O ATOM 118 CB ILE A 7 6.118 7.585 -4.331 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.053 6.093 -4.646 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.280 7.877 -3.377 1.00 0.00 C ATOM 121 CD1 ILE A 7 5.954 5.214 -3.424 1.00 0.00 C ATOM 0 H ILE A 7 3.893 7.473 -5.516 1.00 0.00 H new ATOM 0 HA ILE A 7 4.641 7.482 -2.808 1.00 0.00 H new ATOM 0 HB ILE A 7 6.289 8.133 -5.258 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.192 5.904 -5.288 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.941 5.812 -5.213 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.213 7.536 -3.825 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.338 8.950 -3.191 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.117 7.354 -2.435 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.912 4.169 -3.730 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.827 5.372 -2.791 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.051 5.465 -2.867 1.00 0.00 H new ATOM 133 N TYR A 8 4.491 9.834 -2.229 1.00 0.00 N ATOM 134 CA TYR A 8 4.419 11.159 -1.762 1.00 0.00 C ATOM 135 C TYR A 8 5.791 11.616 -1.324 1.00 0.00 C ATOM 136 O TYR A 8 6.199 12.733 -1.619 1.00 0.00 O ATOM 137 CB TYR A 8 3.432 11.219 -0.611 1.00 0.00 C ATOM 138 CG TYR A 8 2.867 12.577 -0.356 1.00 0.00 C ATOM 139 CD1 TYR A 8 1.848 13.082 -1.147 1.00 0.00 C ATOM 140 CD2 TYR A 8 3.338 13.352 0.681 1.00 0.00 C ATOM 141 CE1 TYR A 8 1.313 14.325 -0.903 1.00 0.00 C ATOM 142 CE2 TYR A 8 2.816 14.596 0.933 1.00 0.00 C ATOM 143 CZ TYR A 8 1.802 15.080 0.136 1.00 0.00 C ATOM 144 OH TYR A 8 1.260 16.315 0.386 1.00 0.00 O ATOM 0 H TYR A 8 4.233 9.139 -1.529 1.00 0.00 H new ATOM 0 HA TYR A 8 4.077 11.823 -2.556 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.612 10.530 -0.814 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.926 10.868 0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.468 12.491 -1.967 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.133 12.974 1.307 1.00 0.00 H new ATOM 0 HE1 TYR A 8 0.515 14.705 -1.523 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.197 15.191 1.750 1.00 0.00 H new ATOM 0 HH TYR A 8 1.714 16.722 1.153 1.00 0.00 H new ATOM 154 N GLU A 9 6.514 10.726 -0.674 1.00 0.00 N ATOM 155 CA GLU A 9 7.827 11.027 -0.138 1.00 0.00 C ATOM 156 C GLU A 9 8.516 9.718 0.220 1.00 0.00 C ATOM 157 O GLU A 9 7.851 8.684 0.353 1.00 0.00 O ATOM 158 CB GLU A 9 7.691 11.933 1.104 1.00 0.00 C ATOM 159 CG GLU A 9 8.989 12.591 1.546 1.00 0.00 C ATOM 160 CD GLU A 9 8.820 13.454 2.760 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.961 12.951 3.876 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.547 14.665 2.618 1.00 0.00 O ATOM 0 H GLU A 9 6.206 9.769 -0.502 1.00 0.00 H new ATOM 0 HA GLU A 9 8.425 11.558 -0.879 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.957 12.711 0.893 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.299 11.340 1.930 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.729 11.819 1.755 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.381 13.195 0.728 1.00 0.00 H new ATOM 169 N ILE A 10 9.820 9.750 0.339 1.00 0.00 N ATOM 170 CA ILE A 10 10.604 8.576 0.676 1.00 0.00 C ATOM 171 C ILE A 10 11.249 8.762 2.048 1.00 0.00 C ATOM 172 O ILE A 10 11.724 9.855 2.379 1.00 0.00 O ATOM 173 CB ILE A 10 11.713 8.332 -0.392 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.093 8.091 -1.768 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.633 7.173 -0.010 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.353 6.771 -1.914 1.00 0.00 C ATOM 0 H ILE A 10 10.376 10.595 0.205 1.00 0.00 H new ATOM 0 HA ILE A 10 9.941 7.711 0.697 1.00 0.00 H new ATOM 0 HB ILE A 10 12.324 9.233 -0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.401 8.905 -1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.882 8.133 -2.519 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.390 7.039 -0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.119 7.393 0.940 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.047 6.259 0.085 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.948 6.690 -2.923 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.042 5.946 -1.732 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.538 6.729 -1.192 1.00 0.00 H new ATOM 188 N GLN A 11 11.262 7.719 2.832 1.00 0.00 N ATOM 189 CA GLN A 11 11.870 7.736 4.133 1.00 0.00 C ATOM 190 C GLN A 11 12.896 6.619 4.206 1.00 0.00 C ATOM 191 O GLN A 11 12.644 5.567 4.795 1.00 0.00 O ATOM 192 CB GLN A 11 10.820 7.573 5.242 1.00 0.00 C ATOM 193 CG GLN A 11 10.668 8.798 6.125 1.00 0.00 C ATOM 194 CD GLN A 11 9.678 9.812 5.584 1.00 0.00 C ATOM 195 OE1 GLN A 11 8.501 9.809 5.952 1.00 0.00 O ATOM 196 NE2 GLN A 11 10.120 10.650 4.682 1.00 0.00 N ATOM 0 H GLN A 11 10.845 6.822 2.582 1.00 0.00 H new ATOM 0 HA GLN A 11 12.357 8.699 4.286 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.857 7.343 4.787 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.091 6.720 5.864 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.348 8.483 7.118 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.641 9.277 6.240 1.00 0.00 H new ATOM 0 HE21 GLN A 11 11.100 10.626 4.400 1.00 0.00 H new ATOM 0 HE22 GLN A 11 9.485 11.328 4.261 1.00 0.00 H new ATOM 205 N GLY A 12 14.026 6.825 3.554 1.00 0.00 N ATOM 206 CA GLY A 12 15.073 5.827 3.533 1.00 0.00 C ATOM 207 C GLY A 12 14.669 4.627 2.710 1.00 0.00 C ATOM 208 O GLY A 12 14.629 4.691 1.474 1.00 0.00 O ATOM 0 H GLY A 12 14.240 7.675 3.033 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.985 6.262 3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.300 5.513 4.552 1.00 0.00 H new ATOM 212 N MET A 13 14.336 3.553 3.383 1.00 0.00 N ATOM 213 CA MET A 13 13.882 2.341 2.727 1.00 0.00 C ATOM 214 C MET A 13 12.381 2.205 2.864 1.00 0.00 C ATOM 215 O MET A 13 11.803 1.178 2.538 1.00 0.00 O ATOM 216 CB MET A 13 14.588 1.094 3.273 1.00 0.00 C ATOM 217 CG MET A 13 16.034 0.927 2.810 1.00 0.00 C ATOM 218 SD MET A 13 16.215 -0.005 1.252 1.00 0.00 S ATOM 219 CE MET A 13 15.699 1.195 0.014 1.00 0.00 C ATOM 0 H MET A 13 14.370 3.490 4.400 1.00 0.00 H new ATOM 0 HA MET A 13 14.139 2.421 1.671 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.571 1.131 4.362 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.021 0.212 2.975 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.480 1.914 2.685 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.598 0.419 3.592 1.00 0.00 H new ATOM 0 HE1 MET A 13 16.159 0.951 -0.944 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.614 1.170 -0.087 1.00 0.00 H new ATOM 0 HE3 MET A 13 16.011 2.193 0.322 1.00 0.00 H new ATOM 229 N LYS A 14 11.758 3.236 3.360 1.00 0.00 N ATOM 230 CA LYS A 14 10.329 3.291 3.454 1.00 0.00 C ATOM 231 C LYS A 14 9.822 4.309 2.470 1.00 0.00 C ATOM 232 O LYS A 14 10.571 5.189 2.031 1.00 0.00 O ATOM 233 CB LYS A 14 9.881 3.679 4.859 1.00 0.00 C ATOM 234 CG LYS A 14 10.284 2.689 5.930 1.00 0.00 C ATOM 235 CD LYS A 14 9.780 3.108 7.298 1.00 0.00 C ATOM 236 CE LYS A 14 10.668 4.160 7.917 1.00 0.00 C ATOM 237 NZ LYS A 14 10.153 4.619 9.217 1.00 0.00 N ATOM 0 H LYS A 14 12.232 4.067 3.713 1.00 0.00 H new ATOM 0 HA LYS A 14 9.924 2.304 3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.299 4.655 5.106 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.796 3.785 4.867 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.889 1.704 5.682 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.370 2.600 5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.764 3.494 7.210 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.735 2.238 7.952 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.672 3.757 8.047 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.751 5.010 7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.792 5.341 9.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.205 5.028 9.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.098 3.814 9.873 1.00 0.00 H new ATOM 251 N ALA A 15 8.595 4.201 2.122 1.00 0.00 N ATOM 252 CA ALA A 15 7.980 5.116 1.215 1.00 0.00 C ATOM 253 C ALA A 15 6.625 5.512 1.733 1.00 0.00 C ATOM 254 O ALA A 15 5.915 4.696 2.320 1.00 0.00 O ATOM 255 CB ALA A 15 7.864 4.507 -0.172 1.00 0.00 C ATOM 0 H ALA A 15 7.973 3.466 2.460 1.00 0.00 H new ATOM 0 HA ALA A 15 8.605 6.006 1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.392 5.223 -0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.858 4.259 -0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.258 3.602 -0.123 1.00 0.00 H new ATOM 261 N VAL A 16 6.295 6.753 1.557 1.00 0.00 N ATOM 262 CA VAL A 16 5.010 7.272 1.938 1.00 0.00 C ATOM 263 C VAL A 16 4.129 7.259 0.716 1.00 0.00 C ATOM 264 O VAL A 16 4.424 7.946 -0.267 1.00 0.00 O ATOM 265 CB VAL A 16 5.106 8.736 2.464 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.732 9.291 2.821 1.00 0.00 C ATOM 267 CG2 VAL A 16 6.022 8.825 3.664 1.00 0.00 C ATOM 0 H VAL A 16 6.915 7.447 1.140 1.00 0.00 H new ATOM 0 HA VAL A 16 4.607 6.654 2.740 1.00 0.00 H new ATOM 0 HB VAL A 16 5.523 9.339 1.658 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.836 10.313 3.184 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.095 9.283 1.936 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.281 8.674 3.598 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.070 9.858 4.009 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.637 8.192 4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.021 8.489 3.385 1.00 0.00 H new ATOM 277 N VAL A 17 3.101 6.472 0.742 1.00 0.00 N ATOM 278 CA VAL A 17 2.190 6.428 -0.363 1.00 0.00 C ATOM 279 C VAL A 17 0.906 7.100 -0.018 1.00 0.00 C ATOM 280 O VAL A 17 0.337 6.870 1.044 1.00 0.00 O ATOM 281 CB VAL A 17 1.884 4.997 -0.885 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.026 4.459 -1.695 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.526 4.042 0.239 1.00 0.00 C ATOM 0 H VAL A 17 2.869 5.849 1.516 1.00 0.00 H new ATOM 0 HA VAL A 17 2.700 6.958 -1.167 1.00 0.00 H new ATOM 0 HB VAL A 17 1.011 5.078 -1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.782 3.456 -2.046 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.204 5.110 -2.551 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.923 4.419 -1.077 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.320 3.055 -0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.359 3.976 0.939 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.642 4.409 0.760 1.00 0.00 H new ATOM 293 N LEU A 18 0.486 7.949 -0.879 1.00 0.00 N ATOM 294 CA LEU A 18 -0.783 8.554 -0.784 1.00 0.00 C ATOM 295 C LEU A 18 -1.670 7.734 -1.674 1.00 0.00 C ATOM 296 O LEU A 18 -1.580 7.820 -2.905 1.00 0.00 O ATOM 297 CB LEU A 18 -0.707 10.010 -1.257 1.00 0.00 C ATOM 298 CG LEU A 18 -2.032 10.773 -1.335 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.663 10.914 0.036 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.829 12.135 -1.972 1.00 0.00 C ATOM 0 H LEU A 18 1.030 8.248 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.162 8.581 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.040 10.552 -0.587 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.246 10.024 -2.245 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.714 10.197 -1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.602 11.460 -0.050 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.855 9.925 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.986 11.459 0.694 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.783 12.661 -2.018 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.124 12.714 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.435 12.010 -2.980 1.00 0.00 H new ATOM 312 N THR A 19 -2.459 6.888 -1.070 1.00 0.00 N ATOM 313 CA THR A 19 -3.281 5.967 -1.797 1.00 0.00 C ATOM 314 C THR A 19 -4.343 6.686 -2.598 1.00 0.00 C ATOM 315 O THR A 19 -4.591 7.890 -2.392 1.00 0.00 O ATOM 316 CB THR A 19 -3.938 4.948 -0.846 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.591 5.630 0.245 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.893 3.995 -0.295 1.00 0.00 C ATOM 0 H THR A 19 -2.548 6.820 -0.056 1.00 0.00 H new ATOM 0 HA THR A 19 -2.633 5.433 -2.492 1.00 0.00 H new ATOM 0 HB THR A 19 -4.680 4.381 -1.408 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.162 4.999 0.731 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.370 3.280 0.375 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.419 3.460 -1.118 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.139 4.559 0.254 1.00 0.00 H new ATOM 326 N SER A 20 -4.991 5.968 -3.481 1.00 0.00 N ATOM 327 CA SER A 20 -6.067 6.508 -4.270 1.00 0.00 C ATOM 328 C SER A 20 -7.267 6.889 -3.378 1.00 0.00 C ATOM 329 O SER A 20 -8.163 7.634 -3.785 1.00 0.00 O ATOM 330 CB SER A 20 -6.428 5.490 -5.343 1.00 0.00 C ATOM 331 OG SER A 20 -6.402 4.171 -4.799 1.00 0.00 O ATOM 0 H SER A 20 -4.785 4.988 -3.673 1.00 0.00 H new ATOM 0 HA SER A 20 -5.757 7.432 -4.759 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.419 5.707 -5.742 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.727 5.562 -6.174 1.00 0.00 H new ATOM 0 HG SER A 20 -7.208 4.023 -4.262 1.00 0.00 H new ATOM 337 N GLU A 21 -7.226 6.403 -2.145 1.00 0.00 N ATOM 338 CA GLU A 21 -8.222 6.661 -1.142 1.00 0.00 C ATOM 339 C GLU A 21 -7.917 7.957 -0.397 1.00 0.00 C ATOM 340 O GLU A 21 -8.734 8.435 0.392 1.00 0.00 O ATOM 341 CB GLU A 21 -8.275 5.506 -0.158 1.00 0.00 C ATOM 342 CG GLU A 21 -8.780 4.218 -0.775 1.00 0.00 C ATOM 343 CD GLU A 21 -7.764 3.555 -1.684 1.00 0.00 C ATOM 344 OE1 GLU A 21 -8.049 3.397 -2.890 1.00 0.00 O ATOM 345 OE2 GLU A 21 -6.655 3.230 -1.231 1.00 0.00 O ATOM 0 H GLU A 21 -6.471 5.801 -1.816 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.188 6.763 -1.636 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.278 5.339 0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.920 5.778 0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.054 3.525 0.020 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.686 4.426 -1.344 1.00 0.00 H new ATOM 352 N GLY A 22 -6.736 8.515 -0.644 1.00 0.00 N ATOM 353 CA GLY A 22 -6.341 9.761 -0.015 1.00 0.00 C ATOM 354 C GLY A 22 -5.702 9.557 1.345 1.00 0.00 C ATOM 355 O GLY A 22 -5.686 10.468 2.177 1.00 0.00 O ATOM 0 H GLY A 22 -6.039 8.121 -1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.640 10.285 -0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.216 10.402 0.092 1.00 0.00 H new ATOM 359 N GLU A 23 -5.158 8.384 1.569 1.00 0.00 N ATOM 360 CA GLU A 23 -4.551 8.065 2.841 1.00 0.00 C ATOM 361 C GLU A 23 -3.052 7.921 2.676 1.00 0.00 C ATOM 362 O GLU A 23 -2.589 7.446 1.644 1.00 0.00 O ATOM 363 CB GLU A 23 -5.137 6.765 3.387 1.00 0.00 C ATOM 364 CG GLU A 23 -6.620 6.831 3.705 1.00 0.00 C ATOM 365 CD GLU A 23 -6.948 7.857 4.765 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.893 8.640 4.579 1.00 0.00 O ATOM 367 OE2 GLU A 23 -6.288 7.880 5.824 1.00 0.00 O ATOM 0 H GLU A 23 -5.123 7.630 0.883 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.758 8.872 3.544 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.969 5.971 2.659 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.596 6.488 4.292 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.172 7.067 2.795 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.959 5.850 4.038 1.00 0.00 H new ATOM 374 N PHE A 24 -2.299 8.334 3.673 1.00 0.00 N ATOM 375 CA PHE A 24 -0.853 8.213 3.622 1.00 0.00 C ATOM 376 C PHE A 24 -0.434 6.972 4.371 1.00 0.00 C ATOM 377 O PHE A 24 -0.585 6.888 5.599 1.00 0.00 O ATOM 378 CB PHE A 24 -0.138 9.432 4.232 1.00 0.00 C ATOM 379 CG PHE A 24 -0.441 10.744 3.576 1.00 0.00 C ATOM 380 CD1 PHE A 24 -1.566 11.470 3.929 1.00 0.00 C ATOM 381 CD2 PHE A 24 0.408 11.262 2.617 1.00 0.00 C ATOM 382 CE1 PHE A 24 -1.836 12.683 3.334 1.00 0.00 C ATOM 383 CE2 PHE A 24 0.139 12.469 2.022 1.00 0.00 C ATOM 384 CZ PHE A 24 -0.980 13.182 2.378 1.00 0.00 C ATOM 0 H PHE A 24 -2.661 8.756 4.528 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.566 8.153 2.572 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.407 9.501 5.286 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.938 9.262 4.188 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.239 11.081 4.679 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.292 10.711 2.333 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.717 13.241 3.617 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.810 12.860 1.271 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.188 14.132 1.909 1.00 0.00 H new ATOM 394 N LEU A 25 0.077 6.030 3.658 1.00 0.00 N ATOM 395 CA LEU A 25 0.521 4.786 4.229 1.00 0.00 C ATOM 396 C LEU A 25 2.024 4.735 4.166 1.00 0.00 C ATOM 397 O LEU A 25 2.626 5.277 3.233 1.00 0.00 O ATOM 398 CB LEU A 25 -0.038 3.592 3.441 1.00 0.00 C ATOM 399 CG LEU A 25 -1.466 3.102 3.745 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.507 4.190 3.539 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.781 1.916 2.862 1.00 0.00 C ATOM 0 H LEU A 25 0.204 6.093 2.648 1.00 0.00 H new ATOM 0 HA LEU A 25 0.168 4.728 5.259 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.004 3.847 2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.638 2.751 3.593 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.505 2.816 4.796 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.497 3.794 3.766 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.291 5.030 4.200 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.480 4.528 2.503 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.791 1.564 3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.711 2.213 1.816 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.069 1.115 3.061 1.00 0.00 H new ATOM 413 N ILE A 26 2.629 4.121 5.140 1.00 0.00 N ATOM 414 CA ILE A 26 4.052 3.930 5.131 1.00 0.00 C ATOM 415 C ILE A 26 4.301 2.528 4.629 1.00 0.00 C ATOM 416 O ILE A 26 3.781 1.565 5.192 1.00 0.00 O ATOM 417 CB ILE A 26 4.670 4.096 6.552 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.302 5.466 7.158 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.190 3.918 6.518 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.813 6.657 6.375 1.00 0.00 C ATOM 0 H ILE A 26 2.155 3.740 5.959 1.00 0.00 H new ATOM 0 HA ILE A 26 4.520 4.680 4.493 1.00 0.00 H new ATOM 0 HB ILE A 26 4.250 3.316 7.187 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.217 5.536 7.234 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.697 5.518 8.173 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.593 4.039 7.523 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.431 2.922 6.148 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.629 4.666 5.858 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.508 7.578 6.873 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.901 6.617 6.320 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.398 6.635 5.367 1.00 0.00 H new ATOM 432 N ILE A 27 5.013 2.404 3.556 1.00 0.00 N ATOM 433 CA ILE A 27 5.285 1.107 2.988 1.00 0.00 C ATOM 434 C ILE A 27 6.777 0.898 2.836 1.00 0.00 C ATOM 435 O ILE A 27 7.570 1.819 3.054 1.00 0.00 O ATOM 436 CB ILE A 27 4.601 0.908 1.597 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.208 1.851 0.553 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.095 1.122 1.694 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.845 1.506 -0.868 1.00 0.00 C ATOM 0 H ILE A 27 5.423 3.186 3.046 1.00 0.00 H new ATOM 0 HA ILE A 27 4.869 0.373 3.678 1.00 0.00 H new ATOM 0 HB ILE A 27 4.780 -0.119 1.280 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.881 2.869 0.764 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.293 1.838 0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.643 0.978 0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.670 0.406 2.398 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.893 2.135 2.041 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.313 2.219 -1.546 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.197 0.501 -1.100 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.762 1.548 -0.987 1.00 0.00 H new ATOM 451 N ARG A 28 7.139 -0.303 2.503 1.00 0.00 N ATOM 452 CA ARG A 28 8.493 -0.673 2.204 1.00 0.00 C ATOM 453 C ARG A 28 8.810 -0.164 0.816 1.00 0.00 C ATOM 454 O ARG A 28 8.011 -0.330 -0.113 1.00 0.00 O ATOM 455 CB ARG A 28 8.641 -2.202 2.244 1.00 0.00 C ATOM 456 CG ARG A 28 8.276 -2.828 3.579 1.00 0.00 C ATOM 457 CD ARG A 28 8.435 -4.336 3.554 1.00 0.00 C ATOM 458 NE ARG A 28 7.782 -4.973 4.710 1.00 0.00 N ATOM 459 CZ ARG A 28 8.197 -6.098 5.313 1.00 0.00 C ATOM 460 NH1 ARG A 28 9.312 -6.694 4.925 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.495 -6.609 6.315 1.00 0.00 N ATOM 0 H ARG A 28 6.481 -1.079 2.429 1.00 0.00 H new ATOM 0 HA ARG A 28 9.176 -0.244 2.937 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.012 -2.637 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.672 -2.463 2.003 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.907 -2.409 4.362 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.246 -2.575 3.830 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.009 -4.731 2.632 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.495 -4.590 3.550 1.00 0.00 H new ATOM 0 HE ARG A 28 6.946 -4.523 5.083 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.863 -6.299 4.163 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.621 -7.549 5.388 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.641 -6.147 6.627 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.809 -7.464 6.774 1.00 0.00 H new ATOM 475 N ARG A 29 9.928 0.466 0.666 1.00 0.00 N ATOM 476 CA ARG A 29 10.291 1.010 -0.600 1.00 0.00 C ATOM 477 C ARG A 29 11.064 -0.005 -1.413 1.00 0.00 C ATOM 478 O ARG A 29 12.053 -0.576 -0.944 1.00 0.00 O ATOM 479 CB ARG A 29 11.112 2.292 -0.448 1.00 0.00 C ATOM 480 CG ARG A 29 11.366 2.973 -1.769 1.00 0.00 C ATOM 481 CD ARG A 29 12.674 3.716 -1.806 1.00 0.00 C ATOM 482 NE ARG A 29 12.916 4.254 -3.156 1.00 0.00 N ATOM 483 CZ ARG A 29 13.805 5.202 -3.484 1.00 0.00 C ATOM 484 NH1 ARG A 29 14.578 5.758 -2.559 1.00 0.00 N ATOM 485 NH2 ARG A 29 13.913 5.581 -4.748 1.00 0.00 N ATOM 0 H ARG A 29 10.610 0.617 1.410 1.00 0.00 H new ATOM 0 HA ARG A 29 9.368 1.260 -1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.588 2.979 0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.065 2.056 0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.356 2.227 -2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.553 3.669 -1.975 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.659 4.529 -1.080 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.488 3.049 -1.521 1.00 0.00 H new ATOM 0 HE ARG A 29 12.353 3.868 -3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.499 5.465 -1.585 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.250 6.478 -2.822 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.323 5.152 -5.461 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.586 6.302 -5.009 1.00 0.00 H new ATOM 499 N ARG A 30 10.594 -0.244 -2.602 1.00 0.00 N ATOM 500 CA ARG A 30 11.271 -1.098 -3.548 1.00 0.00 C ATOM 501 C ARG A 30 11.910 -0.192 -4.594 1.00 0.00 C ATOM 502 O ARG A 30 11.806 1.047 -4.503 1.00 0.00 O ATOM 503 CB ARG A 30 10.285 -2.033 -4.266 1.00 0.00 C ATOM 504 CG ARG A 30 9.363 -2.870 -3.393 1.00 0.00 C ATOM 505 CD ARG A 30 8.405 -3.635 -4.290 1.00 0.00 C ATOM 506 NE ARG A 30 7.408 -4.424 -3.564 1.00 0.00 N ATOM 507 CZ ARG A 30 6.795 -5.503 -4.065 1.00 0.00 C ATOM 508 NH1 ARG A 30 7.134 -5.982 -5.258 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.831 -6.090 -3.378 1.00 0.00 N ATOM 0 H ARG A 30 9.721 0.150 -2.951 1.00 0.00 H new ATOM 0 HA ARG A 30 12.003 -1.710 -3.021 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.666 -1.428 -4.928 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.860 -2.710 -4.897 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.945 -3.562 -2.784 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.809 -2.230 -2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.890 -2.928 -4.940 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.980 -4.300 -4.934 1.00 0.00 H new ATOM 0 HE ARG A 30 7.165 -4.133 -2.617 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.868 -5.526 -5.801 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.660 -6.805 -5.630 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.556 -5.721 -2.468 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.362 -6.912 -3.758 1.00 0.00 H new ATOM 523 N LYS A 31 12.510 -0.783 -5.615 1.00 0.00 N ATOM 524 CA LYS A 31 13.126 -0.017 -6.698 1.00 0.00 C ATOM 525 C LYS A 31 12.046 0.584 -7.609 1.00 0.00 C ATOM 526 O LYS A 31 12.325 1.446 -8.446 1.00 0.00 O ATOM 527 CB LYS A 31 14.087 -0.896 -7.511 1.00 0.00 C ATOM 528 CG LYS A 31 15.361 -1.264 -6.765 1.00 0.00 C ATOM 529 CD LYS A 31 16.191 -2.303 -7.508 1.00 0.00 C ATOM 530 CE LYS A 31 15.572 -3.689 -7.417 1.00 0.00 C ATOM 531 NZ LYS A 31 16.498 -4.748 -7.866 1.00 0.00 N ATOM 0 H LYS A 31 12.586 -1.795 -5.721 1.00 0.00 H new ATOM 0 HA LYS A 31 13.702 0.797 -6.257 1.00 0.00 H new ATOM 0 HB2 LYS A 31 13.570 -1.811 -7.802 1.00 0.00 H new ATOM 0 HB3 LYS A 31 14.353 -0.374 -8.430 1.00 0.00 H new ATOM 0 HG2 LYS A 31 15.960 -0.367 -6.611 1.00 0.00 H new ATOM 0 HG3 LYS A 31 15.103 -1.648 -5.778 1.00 0.00 H new ATOM 0 HD2 LYS A 31 16.283 -2.014 -8.555 1.00 0.00 H new ATOM 0 HD3 LYS A 31 17.199 -2.327 -7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 31 15.273 -3.884 -6.387 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.667 -3.720 -8.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 16.032 -5.674 -7.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 16.764 -4.579 -8.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 17.352 -4.738 -7.272 1.00 0.00 H new ATOM 545 N ASP A 32 10.818 0.131 -7.412 1.00 0.00 N ATOM 546 CA ASP A 32 9.638 0.599 -8.161 1.00 0.00 C ATOM 547 C ASP A 32 9.138 1.922 -7.614 1.00 0.00 C ATOM 548 O ASP A 32 8.307 2.577 -8.220 1.00 0.00 O ATOM 549 CB ASP A 32 8.482 -0.410 -8.037 1.00 0.00 C ATOM 550 CG ASP A 32 8.635 -1.640 -8.885 1.00 0.00 C ATOM 551 OD1 ASP A 32 7.948 -1.754 -9.932 1.00 0.00 O ATOM 552 OD2 ASP A 32 9.447 -2.526 -8.527 1.00 0.00 O ATOM 0 H ASP A 32 10.598 -0.584 -6.718 1.00 0.00 H new ATOM 0 HA ASP A 32 9.945 0.709 -9.201 1.00 0.00 H new ATOM 0 HB2 ASP A 32 8.391 -0.712 -6.994 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.551 0.088 -8.307 1.00 0.00 H new ATOM 557 N MET A 33 9.624 2.297 -6.462 1.00 0.00 N ATOM 558 CA MET A 33 9.144 3.468 -5.796 1.00 0.00 C ATOM 559 C MET A 33 10.001 4.676 -6.087 1.00 0.00 C ATOM 560 O MET A 33 11.176 4.730 -5.705 1.00 0.00 O ATOM 561 CB MET A 33 9.048 3.232 -4.293 1.00 0.00 C ATOM 562 CG MET A 33 7.889 2.343 -3.843 1.00 0.00 C ATOM 563 SD MET A 33 8.084 0.614 -4.320 1.00 0.00 S ATOM 564 CE MET A 33 6.649 -0.122 -3.541 1.00 0.00 C ATOM 0 H MET A 33 10.361 1.799 -5.963 1.00 0.00 H new ATOM 0 HA MET A 33 8.147 3.674 -6.185 1.00 0.00 H new ATOM 0 HB2 MET A 33 9.981 2.784 -3.952 1.00 0.00 H new ATOM 0 HB3 MET A 33 8.958 4.198 -3.795 1.00 0.00 H new ATOM 0 HG2 MET A 33 7.794 2.404 -2.759 1.00 0.00 H new ATOM 0 HG3 MET A 33 6.961 2.727 -4.267 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.384 -1.042 -4.062 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.876 -0.347 -2.499 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.812 0.575 -3.588 1.00 0.00 H new ATOM 574 N LYS A 34 9.416 5.613 -6.788 1.00 0.00 N ATOM 575 CA LYS A 34 10.006 6.864 -7.113 1.00 0.00 C ATOM 576 C LYS A 34 8.965 7.915 -6.798 1.00 0.00 C ATOM 577 O LYS A 34 7.774 7.667 -6.996 1.00 0.00 O ATOM 578 CB LYS A 34 10.339 6.898 -8.589 1.00 0.00 C ATOM 579 CG LYS A 34 11.448 5.943 -9.012 1.00 0.00 C ATOM 580 CD LYS A 34 11.688 5.991 -10.511 1.00 0.00 C ATOM 581 CE LYS A 34 12.231 7.340 -10.940 1.00 0.00 C ATOM 582 NZ LYS A 34 12.594 7.362 -12.365 1.00 0.00 N ATOM 0 H LYS A 34 8.472 5.509 -7.160 1.00 0.00 H new ATOM 0 HA LYS A 34 10.926 7.034 -6.553 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.439 6.662 -9.156 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.629 7.913 -8.859 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.369 6.199 -8.488 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.185 4.927 -8.718 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.391 5.207 -10.794 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.755 5.788 -11.037 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.484 8.110 -10.745 1.00 0.00 H new ATOM 0 HE3 LYS A 34 13.107 7.586 -10.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.960 8.303 -12.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.325 6.646 -12.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.753 7.154 -12.941 1.00 0.00 H new ATOM 596 N VAL A 35 9.381 9.063 -6.329 1.00 0.00 N ATOM 597 CA VAL A 35 8.444 10.083 -5.868 1.00 0.00 C ATOM 598 C VAL A 35 7.639 10.678 -7.015 1.00 0.00 C ATOM 599 O VAL A 35 8.194 11.061 -8.050 1.00 0.00 O ATOM 600 CB VAL A 35 9.152 11.209 -5.071 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.139 12.156 -4.448 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.018 10.616 -3.993 1.00 0.00 C ATOM 0 H VAL A 35 10.364 9.326 -6.252 1.00 0.00 H new ATOM 0 HA VAL A 35 7.753 9.576 -5.195 1.00 0.00 H new ATOM 0 HB VAL A 35 9.773 11.774 -5.766 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.662 12.936 -3.895 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.535 12.611 -5.233 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.492 11.601 -3.768 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.510 11.416 -3.440 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.401 10.030 -3.312 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.771 9.971 -4.445 1.00 0.00 H new ATOM 612 N GLY A 36 6.332 10.693 -6.846 1.00 0.00 N ATOM 613 CA GLY A 36 5.462 11.287 -7.820 1.00 0.00 C ATOM 614 C GLY A 36 4.623 10.276 -8.552 1.00 0.00 C ATOM 615 O GLY A 36 3.511 10.581 -8.980 1.00 0.00 O ATOM 0 H GLY A 36 5.855 10.296 -6.036 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.807 12.004 -7.325 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.060 11.845 -8.541 1.00 0.00 H new ATOM 619 N GLN A 37 5.124 9.072 -8.689 1.00 0.00 N ATOM 620 CA GLN A 37 4.401 8.064 -9.437 1.00 0.00 C ATOM 621 C GLN A 37 3.528 7.209 -8.536 1.00 0.00 C ATOM 622 O GLN A 37 3.771 7.106 -7.318 1.00 0.00 O ATOM 623 CB GLN A 37 5.348 7.195 -10.283 1.00 0.00 C ATOM 624 CG GLN A 37 6.285 6.287 -9.493 1.00 0.00 C ATOM 625 CD GLN A 37 7.420 5.768 -10.347 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.862 6.434 -11.275 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.908 4.599 -10.055 1.00 0.00 N ATOM 0 H GLN A 37 6.016 8.766 -8.300 1.00 0.00 H new ATOM 0 HA GLN A 37 3.740 8.593 -10.123 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.747 6.577 -10.950 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.950 7.851 -10.912 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.691 6.836 -8.643 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.721 5.446 -9.089 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.521 4.065 -9.277 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.678 4.216 -10.604 1.00 0.00 H new ATOM 636 N GLN A 38 2.518 6.622 -9.129 1.00 0.00 N ATOM 637 CA GLN A 38 1.626 5.725 -8.451 1.00 0.00 C ATOM 638 C GLN A 38 2.211 4.342 -8.563 1.00 0.00 C ATOM 639 O GLN A 38 2.557 3.904 -9.655 1.00 0.00 O ATOM 640 CB GLN A 38 0.241 5.763 -9.097 1.00 0.00 C ATOM 641 CG GLN A 38 -0.877 5.185 -8.234 1.00 0.00 C ATOM 642 CD GLN A 38 -2.150 4.936 -9.019 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.109 4.615 -10.205 1.00 0.00 O ATOM 644 NE2 GLN A 38 -3.284 5.088 -8.381 1.00 0.00 N ATOM 0 H GLN A 38 2.292 6.759 -10.114 1.00 0.00 H new ATOM 0 HA GLN A 38 1.514 6.015 -7.406 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.004 6.797 -9.341 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.278 5.213 -10.038 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.540 4.249 -7.789 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.089 5.870 -7.413 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.284 5.355 -7.397 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.167 4.939 -8.869 1.00 0.00 H new ATOM 653 N VAL A 39 2.372 3.689 -7.461 1.00 0.00 N ATOM 654 CA VAL A 39 2.960 2.374 -7.441 1.00 0.00 C ATOM 655 C VAL A 39 1.953 1.344 -6.983 1.00 0.00 C ATOM 656 O VAL A 39 0.918 1.688 -6.380 1.00 0.00 O ATOM 657 CB VAL A 39 4.214 2.311 -6.526 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.316 3.207 -7.063 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.866 2.695 -5.091 1.00 0.00 C ATOM 0 H VAL A 39 2.102 4.044 -6.544 1.00 0.00 H new ATOM 0 HA VAL A 39 3.271 2.152 -8.462 1.00 0.00 H new ATOM 0 HB VAL A 39 4.575 1.282 -6.524 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.185 3.148 -6.407 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.595 2.880 -8.065 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.961 4.237 -7.103 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.762 2.642 -4.473 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.471 3.711 -5.072 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.116 2.007 -4.702 1.00 0.00 H new ATOM 669 N SER A 40 2.256 0.111 -7.265 1.00 0.00 N ATOM 670 CA SER A 40 1.449 -0.994 -6.871 1.00 0.00 C ATOM 671 C SER A 40 2.222 -1.806 -5.846 1.00 0.00 C ATOM 672 O SER A 40 3.353 -2.236 -6.100 1.00 0.00 O ATOM 673 CB SER A 40 1.112 -1.830 -8.103 1.00 0.00 C ATOM 674 OG SER A 40 2.011 -1.516 -9.174 1.00 0.00 O ATOM 0 H SER A 40 3.091 -0.155 -7.787 1.00 0.00 H new ATOM 0 HA SER A 40 0.513 -0.659 -6.423 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.179 -2.891 -7.861 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.085 -1.638 -8.412 1.00 0.00 H new ATOM 0 HG SER A 40 1.787 -2.059 -9.959 1.00 0.00 H new ATOM 680 N PHE A 41 1.651 -1.970 -4.698 1.00 0.00 N ATOM 681 CA PHE A 41 2.291 -2.687 -3.631 1.00 0.00 C ATOM 682 C PHE A 41 1.297 -3.595 -2.991 1.00 0.00 C ATOM 683 O PHE A 41 0.095 -3.491 -3.258 1.00 0.00 O ATOM 684 CB PHE A 41 2.875 -1.718 -2.583 1.00 0.00 C ATOM 685 CG PHE A 41 1.893 -0.684 -2.062 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.207 -0.894 -0.877 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.654 0.487 -2.767 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.308 0.040 -0.408 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.756 1.421 -2.301 1.00 0.00 C ATOM 690 CZ PHE A 41 0.082 1.195 -1.119 1.00 0.00 C ATOM 0 H PHE A 41 0.724 -1.611 -4.467 1.00 0.00 H new ATOM 0 HA PHE A 41 3.115 -3.270 -4.042 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.252 -2.298 -1.741 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.729 -1.201 -3.021 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.378 -1.800 -0.314 1.00 0.00 H new ATOM 0 HD2 PHE A 41 2.179 0.668 -3.693 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.219 -0.136 0.518 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.580 2.328 -2.860 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.624 1.926 -0.752 1.00 0.00 H new ATOM 700 N GLU A 42 1.767 -4.461 -2.161 1.00 0.00 N ATOM 701 CA GLU A 42 0.900 -5.350 -1.462 1.00 0.00 C ATOM 702 C GLU A 42 0.717 -4.892 -0.053 1.00 0.00 C ATOM 703 O GLU A 42 1.361 -3.948 0.395 1.00 0.00 O ATOM 704 CB GLU A 42 1.434 -6.763 -1.464 1.00 0.00 C ATOM 705 CG GLU A 42 0.782 -7.643 -2.476 1.00 0.00 C ATOM 706 CD GLU A 42 -0.559 -8.111 -1.980 1.00 0.00 C ATOM 707 OE1 GLU A 42 -1.262 -8.864 -2.701 1.00 0.00 O ATOM 708 OE2 GLU A 42 -0.942 -7.738 -0.830 1.00 0.00 O ATOM 0 H GLU A 42 2.758 -4.574 -1.947 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.060 -5.345 -1.979 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.507 -6.737 -1.654 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.296 -7.197 -0.474 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.661 -7.101 -3.414 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.420 -8.502 -2.684 1.00 0.00 H new ATOM 715 N ASN A 43 -0.123 -5.584 0.659 1.00 0.00 N ATOM 716 CA ASN A 43 -0.375 -5.262 2.054 1.00 0.00 C ATOM 717 C ASN A 43 0.810 -5.623 2.910 1.00 0.00 C ATOM 718 O ASN A 43 1.065 -4.996 3.928 1.00 0.00 O ATOM 719 CB ASN A 43 -1.664 -5.885 2.590 1.00 0.00 C ATOM 720 CG ASN A 43 -2.853 -4.932 2.590 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.660 -4.950 3.507 1.00 0.00 O ATOM 722 ND2 ASN A 43 -2.997 -4.135 1.568 1.00 0.00 N ATOM 0 H ASN A 43 -0.653 -6.380 0.305 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.520 -4.183 2.104 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.911 -6.760 1.989 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.491 -6.236 3.607 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.799 -3.506 1.521 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.308 -4.140 0.816 1.00 0.00 H new ATOM 729 N GLU A 44 1.563 -6.620 2.473 1.00 0.00 N ATOM 730 CA GLU A 44 2.768 -7.021 3.137 1.00 0.00 C ATOM 731 C GLU A 44 3.866 -5.979 2.964 1.00 0.00 C ATOM 732 O GLU A 44 4.870 -5.987 3.686 1.00 0.00 O ATOM 733 CB GLU A 44 3.230 -8.325 2.574 1.00 0.00 C ATOM 734 CG GLU A 44 2.353 -9.490 2.948 1.00 0.00 C ATOM 735 CD GLU A 44 1.003 -9.481 2.294 1.00 0.00 C ATOM 736 OE1 GLU A 44 -0.012 -9.711 2.975 1.00 0.00 O ATOM 737 OE2 GLU A 44 0.926 -9.209 1.086 1.00 0.00 O ATOM 0 H GLU A 44 1.344 -7.169 1.642 1.00 0.00 H new ATOM 0 HA GLU A 44 2.557 -7.122 4.202 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.272 -8.247 1.488 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.245 -8.520 2.919 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.866 -10.415 2.684 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.220 -9.497 4.030 1.00 0.00 H new ATOM 744 N ASP A 45 3.698 -5.103 1.975 1.00 0.00 N ATOM 745 CA ASP A 45 4.651 -4.022 1.760 1.00 0.00 C ATOM 746 C ASP A 45 4.352 -2.898 2.692 1.00 0.00 C ATOM 747 O ASP A 45 5.202 -2.079 2.959 1.00 0.00 O ATOM 748 CB ASP A 45 4.632 -3.482 0.329 1.00 0.00 C ATOM 749 CG ASP A 45 5.180 -4.442 -0.685 1.00 0.00 C ATOM 750 OD1 ASP A 45 4.438 -5.329 -1.151 1.00 0.00 O ATOM 751 OD2 ASP A 45 6.358 -4.340 -1.049 1.00 0.00 O ATOM 0 H ASP A 45 2.919 -5.121 1.317 1.00 0.00 H new ATOM 0 HA ASP A 45 5.641 -4.439 1.946 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.607 -3.228 0.059 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.209 -2.558 0.291 1.00 0.00 H new ATOM 756 N ILE A 46 3.146 -2.852 3.200 1.00 0.00 N ATOM 757 CA ILE A 46 2.771 -1.806 4.091 1.00 0.00 C ATOM 758 C ILE A 46 3.423 -2.050 5.432 1.00 0.00 C ATOM 759 O ILE A 46 3.365 -3.148 5.971 1.00 0.00 O ATOM 760 CB ILE A 46 1.227 -1.679 4.255 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.539 -1.718 2.892 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.878 -0.369 4.961 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.969 -1.801 2.972 1.00 0.00 C ATOM 0 H ILE A 46 2.412 -3.533 3.005 1.00 0.00 H new ATOM 0 HA ILE A 46 3.114 -0.863 3.666 1.00 0.00 H new ATOM 0 HB ILE A 46 0.877 -2.519 4.855 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.815 -0.826 2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.912 -2.575 2.332 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.204 -0.291 5.070 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.344 -0.351 5.946 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.244 0.471 4.371 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.386 -1.825 1.965 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.256 -2.708 3.505 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.354 -0.931 3.504 1.00 0.00 H new ATOM 775 N TYR A 47 4.067 -1.040 5.928 1.00 0.00 N ATOM 776 CA TYR A 47 4.742 -1.082 7.199 1.00 0.00 C ATOM 777 C TYR A 47 3.711 -1.095 8.301 1.00 0.00 C ATOM 778 O TYR A 47 3.885 -1.734 9.327 1.00 0.00 O ATOM 779 CB TYR A 47 5.620 0.159 7.339 1.00 0.00 C ATOM 780 CG TYR A 47 7.097 -0.105 7.402 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.757 -0.103 8.613 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.839 -0.343 6.250 1.00 0.00 C ATOM 783 CE1 TYR A 47 9.107 -0.328 8.686 1.00 0.00 C ATOM 784 CE2 TYR A 47 9.197 -0.576 6.317 1.00 0.00 C ATOM 785 CZ TYR A 47 9.825 -0.569 7.540 1.00 0.00 C ATOM 786 OH TYR A 47 11.183 -0.794 7.621 1.00 0.00 O ATOM 0 H TYR A 47 4.143 -0.140 5.454 1.00 0.00 H new ATOM 0 HA TYR A 47 5.361 -1.977 7.264 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.421 0.822 6.497 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.324 0.694 8.242 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.200 0.079 9.520 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.345 -0.345 5.290 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.606 -0.316 9.644 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.762 -0.762 5.416 1.00 0.00 H new ATOM 0 HH TYR A 47 11.543 -0.949 6.723 1.00 0.00 H new