USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=11 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 :FLIP amide:sc= -0.44 F(o=-1.7,f=-0.44) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= -2.68! C(o=-3.4!,f=-2.7!) USER MOD Single : A 13 MET CE :methyl -129:sc=-0.00371 (180deg=-0.193) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 80:sc= 0.435 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0366 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 148:sc= -0.2 (180deg=-0.361) USER MOD Single : A 34 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00997) USER MOD Single : A 37 GLN : amide:sc= -1.44 K(o=-1.4,f=-2.2) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -2.633 -6.242 -3.642 1.00 0.00 N ATOM 32 CA ASN A 2 -2.123 -4.992 -4.204 1.00 0.00 C ATOM 33 C ASN A 2 -3.014 -3.815 -3.850 1.00 0.00 C ATOM 34 O ASN A 2 -4.238 -3.938 -3.795 1.00 0.00 O ATOM 35 CB ASN A 2 -1.957 -5.057 -5.734 1.00 0.00 C ATOM 36 CG ASN A 2 -0.708 -5.782 -6.213 1.00 0.00 C ATOM 37 OD1 ASN A 2 0.409 -5.576 -5.560 1.00 0.00 O flip ATOM 38 ND2 ASN A 2 -0.752 -6.493 -7.218 1.00 0.00 N flip ATOM 0 HA ASN A 2 -1.139 -4.847 -3.757 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.831 -5.550 -6.159 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.942 -4.040 -6.127 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.637 -6.634 -7.705 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.097 -6.941 -7.564 1.00 0.00 H new ATOM 45 N ARG A 3 -2.384 -2.703 -3.594 1.00 0.00 N ATOM 46 CA ARG A 3 -3.012 -1.444 -3.303 1.00 0.00 C ATOM 47 C ARG A 3 -2.354 -0.403 -4.218 1.00 0.00 C ATOM 48 O ARG A 3 -1.219 -0.621 -4.674 1.00 0.00 O ATOM 49 CB ARG A 3 -2.745 -1.084 -1.844 1.00 0.00 C ATOM 50 CG ARG A 3 -3.586 0.050 -1.298 1.00 0.00 C ATOM 51 CD ARG A 3 -4.982 -0.405 -0.978 1.00 0.00 C ATOM 52 NE ARG A 3 -5.841 0.723 -0.625 1.00 0.00 N ATOM 53 CZ ARG A 3 -5.906 1.304 0.581 1.00 0.00 C ATOM 54 NH1 ARG A 3 -5.246 0.790 1.617 1.00 0.00 N ATOM 55 NH2 ARG A 3 -6.664 2.376 0.750 1.00 0.00 N ATOM 0 H ARG A 3 -1.366 -2.647 -3.582 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.089 -1.483 -3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.914 -1.969 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.693 -0.819 -1.738 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.118 0.452 -0.399 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.624 0.860 -2.027 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.401 -0.929 -1.837 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.955 -1.116 -0.152 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.442 1.100 -1.358 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.685 -0.053 1.497 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.302 1.239 2.531 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.194 2.755 -0.035 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.718 2.823 1.665 1.00 0.00 H new ATOM 69 N LEU A 4 -3.024 0.700 -4.473 1.00 0.00 N ATOM 70 CA LEU A 4 -2.499 1.727 -5.370 1.00 0.00 C ATOM 71 C LEU A 4 -2.262 3.019 -4.621 1.00 0.00 C ATOM 72 O LEU A 4 -3.185 3.569 -4.003 1.00 0.00 O ATOM 73 CB LEU A 4 -3.475 1.982 -6.530 1.00 0.00 C ATOM 74 CG LEU A 4 -3.707 0.819 -7.501 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.742 1.201 -8.547 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.406 0.401 -8.171 1.00 0.00 C ATOM 0 H LEU A 4 -3.937 0.916 -4.074 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.551 1.368 -5.771 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.438 2.270 -6.108 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.109 2.835 -7.102 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.083 -0.030 -6.930 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.896 0.365 -9.229 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.683 1.446 -8.055 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.390 2.067 -9.108 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.598 -0.426 -8.855 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.996 1.244 -8.727 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.691 0.085 -7.412 1.00 0.00 H new ATOM 88 N GLY A 5 -1.047 3.498 -4.658 1.00 0.00 N ATOM 89 CA GLY A 5 -0.737 4.730 -4.003 1.00 0.00 C ATOM 90 C GLY A 5 0.355 5.470 -4.698 1.00 0.00 C ATOM 91 O GLY A 5 1.155 4.878 -5.411 1.00 0.00 O ATOM 0 H GLY A 5 -0.262 3.053 -5.134 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.630 5.354 -3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.441 4.529 -2.973 1.00 0.00 H new ATOM 95 N ILE A 6 0.380 6.744 -4.491 1.00 0.00 N ATOM 96 CA ILE A 6 1.351 7.625 -5.082 1.00 0.00 C ATOM 97 C ILE A 6 2.477 7.832 -4.102 1.00 0.00 C ATOM 98 O ILE A 6 2.224 8.110 -2.928 1.00 0.00 O ATOM 99 CB ILE A 6 0.715 9.005 -5.414 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.502 8.833 -6.328 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.737 9.943 -6.059 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.347 10.083 -6.453 1.00 0.00 C ATOM 0 H ILE A 6 -0.291 7.222 -3.890 1.00 0.00 H new ATOM 0 HA ILE A 6 1.718 7.176 -6.005 1.00 0.00 H new ATOM 0 HB ILE A 6 0.386 9.455 -4.477 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.162 8.534 -7.319 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.122 8.022 -5.945 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.264 10.900 -6.280 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.570 10.100 -5.374 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.106 9.499 -6.983 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.191 9.887 -7.115 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.717 10.372 -5.469 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.743 10.891 -6.865 1.00 0.00 H new ATOM 114 N ILE A 7 3.698 7.666 -4.557 1.00 0.00 N ATOM 115 CA ILE A 7 4.848 7.896 -3.713 1.00 0.00 C ATOM 116 C ILE A 7 4.966 9.368 -3.414 1.00 0.00 C ATOM 117 O ILE A 7 5.373 10.177 -4.262 1.00 0.00 O ATOM 118 CB ILE A 7 6.155 7.377 -4.333 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.035 5.883 -4.638 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.335 7.636 -3.391 1.00 0.00 C ATOM 121 CD1 ILE A 7 5.959 5.009 -3.411 1.00 0.00 C ATOM 0 H ILE A 7 3.920 7.372 -5.508 1.00 0.00 H new ATOM 0 HA ILE A 7 4.693 7.335 -2.791 1.00 0.00 H new ATOM 0 HB ILE A 7 6.336 7.912 -5.265 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.145 5.717 -5.245 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.892 5.575 -5.238 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.252 7.262 -3.846 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.429 8.707 -3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.164 7.123 -2.444 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.875 3.965 -3.713 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.860 5.143 -2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.086 5.287 -2.820 1.00 0.00 H new ATOM 133 N TYR A 8 4.567 9.696 -2.234 1.00 0.00 N ATOM 134 CA TYR A 8 4.558 11.029 -1.750 1.00 0.00 C ATOM 135 C TYR A 8 5.955 11.397 -1.284 1.00 0.00 C ATOM 136 O TYR A 8 6.451 12.477 -1.569 1.00 0.00 O ATOM 137 CB TYR A 8 3.560 11.110 -0.588 1.00 0.00 C ATOM 138 CG TYR A 8 3.193 12.500 -0.152 1.00 0.00 C ATOM 139 CD1 TYR A 8 2.165 13.184 -0.774 1.00 0.00 C ATOM 140 CD2 TYR A 8 3.865 13.123 0.886 1.00 0.00 C ATOM 141 CE1 TYR A 8 1.816 14.457 -0.380 1.00 0.00 C ATOM 142 CE2 TYR A 8 3.524 14.392 1.289 1.00 0.00 C ATOM 143 CZ TYR A 8 2.500 15.058 0.655 1.00 0.00 C ATOM 144 OH TYR A 8 2.162 16.338 1.057 1.00 0.00 O ATOM 0 H TYR A 8 4.225 9.015 -1.555 1.00 0.00 H new ATOM 0 HA TYR A 8 4.259 11.727 -2.533 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.649 10.585 -0.876 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.978 10.578 0.266 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.626 12.712 -1.583 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.669 12.604 1.386 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.013 14.980 -0.878 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.058 14.865 2.100 1.00 0.00 H new ATOM 0 HH TYR A 8 2.741 16.612 1.799 1.00 0.00 H new ATOM 154 N GLU A 9 6.604 10.472 -0.606 1.00 0.00 N ATOM 155 CA GLU A 9 7.904 10.745 -0.051 1.00 0.00 C ATOM 156 C GLU A 9 8.630 9.443 0.253 1.00 0.00 C ATOM 157 O GLU A 9 7.997 8.446 0.592 1.00 0.00 O ATOM 158 CB GLU A 9 7.732 11.580 1.225 1.00 0.00 C ATOM 159 CG GLU A 9 9.007 12.199 1.759 1.00 0.00 C ATOM 160 CD GLU A 9 8.749 13.101 2.927 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.457 12.598 4.029 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.844 14.335 2.780 1.00 0.00 O ATOM 0 H GLU A 9 6.251 9.531 -0.429 1.00 0.00 H new ATOM 0 HA GLU A 9 8.503 11.303 -0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.014 12.376 1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.300 10.947 2.000 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.696 11.409 2.057 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.495 12.765 0.965 1.00 0.00 H new ATOM 169 N ILE A 10 9.933 9.455 0.122 1.00 0.00 N ATOM 170 CA ILE A 10 10.773 8.313 0.420 1.00 0.00 C ATOM 171 C ILE A 10 11.617 8.634 1.649 1.00 0.00 C ATOM 172 O ILE A 10 12.151 9.731 1.762 1.00 0.00 O ATOM 173 CB ILE A 10 11.719 7.990 -0.781 1.00 0.00 C ATOM 174 CG1 ILE A 10 10.917 7.561 -2.018 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.755 6.924 -0.419 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.248 6.211 -1.901 1.00 0.00 C ATOM 0 H ILE A 10 10.453 10.271 -0.200 1.00 0.00 H new ATOM 0 HA ILE A 10 10.139 7.446 0.604 1.00 0.00 H new ATOM 0 HB ILE A 10 12.257 8.908 -1.019 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.154 8.313 -2.218 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.584 7.547 -2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.393 6.729 -1.281 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.366 7.278 0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.245 6.005 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.706 5.993 -2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.004 5.444 -1.735 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.551 6.222 -1.063 1.00 0.00 H new ATOM 188 N GLN A 11 11.677 7.714 2.582 1.00 0.00 N ATOM 189 CA GLN A 11 12.496 7.866 3.773 1.00 0.00 C ATOM 190 C GLN A 11 13.475 6.722 3.795 1.00 0.00 C ATOM 191 O GLN A 11 13.274 5.745 4.526 1.00 0.00 O ATOM 192 CB GLN A 11 11.680 7.815 5.090 1.00 0.00 C ATOM 193 CG GLN A 11 10.587 8.854 5.281 1.00 0.00 C ATOM 194 CD GLN A 11 9.327 8.516 4.532 1.00 0.00 C ATOM 195 OE1 GLN A 11 9.099 9.190 3.456 1.00 0.00 O flip ATOM 196 NE2 GLN A 11 8.537 7.687 4.965 1.00 0.00 N flip ATOM 0 H GLN A 11 11.160 6.835 2.542 1.00 0.00 H new ATOM 0 HA GLN A 11 12.975 8.844 3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 11 11.222 6.828 5.164 1.00 0.00 H new ATOM 0 HB3 GLN A 11 12.379 7.905 5.922 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.360 8.945 6.343 1.00 0.00 H new ATOM 0 HG3 GLN A 11 10.953 9.825 4.949 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.753 7.174 5.820 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.662 7.509 4.471 1.00 0.00 H new ATOM 205 N GLY A 12 14.481 6.788 2.959 1.00 0.00 N ATOM 206 CA GLY A 12 15.453 5.726 2.902 1.00 0.00 C ATOM 207 C GLY A 12 14.868 4.490 2.266 1.00 0.00 C ATOM 208 O GLY A 12 14.745 4.412 1.040 1.00 0.00 O ATOM 0 H GLY A 12 14.647 7.560 2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.323 6.055 2.333 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.800 5.492 3.908 1.00 0.00 H new ATOM 212 N MET A 13 14.489 3.533 3.091 1.00 0.00 N ATOM 213 CA MET A 13 13.881 2.304 2.615 1.00 0.00 C ATOM 214 C MET A 13 12.398 2.248 2.965 1.00 0.00 C ATOM 215 O MET A 13 11.759 1.198 2.834 1.00 0.00 O ATOM 216 CB MET A 13 14.595 1.059 3.150 1.00 0.00 C ATOM 217 CG MET A 13 16.019 0.888 2.655 1.00 0.00 C ATOM 218 SD MET A 13 16.628 -0.799 2.860 1.00 0.00 S ATOM 219 CE MET A 13 15.758 -1.625 1.519 1.00 0.00 C ATOM 0 H MET A 13 14.593 3.584 4.104 1.00 0.00 H new ATOM 0 HA MET A 13 13.986 2.307 1.530 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.605 1.102 4.239 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.018 0.177 2.871 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.069 1.163 1.601 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.672 1.574 3.194 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.254 -2.511 1.904 1.00 0.00 H new ATOM 0 HE2 MET A 13 15.021 -0.946 1.090 1.00 0.00 H new ATOM 0 HE3 MET A 13 16.471 -1.919 0.749 1.00 0.00 H new ATOM 229 N LYS A 14 11.854 3.359 3.415 1.00 0.00 N ATOM 230 CA LYS A 14 10.421 3.461 3.666 1.00 0.00 C ATOM 231 C LYS A 14 9.837 4.422 2.657 1.00 0.00 C ATOM 232 O LYS A 14 10.559 5.274 2.124 1.00 0.00 O ATOM 233 CB LYS A 14 10.111 3.992 5.069 1.00 0.00 C ATOM 234 CG LYS A 14 10.747 3.237 6.220 1.00 0.00 C ATOM 235 CD LYS A 14 10.321 3.856 7.541 1.00 0.00 C ATOM 236 CE LYS A 14 11.109 3.305 8.715 1.00 0.00 C ATOM 237 NZ LYS A 14 10.759 3.990 9.974 1.00 0.00 N ATOM 0 H LYS A 14 12.379 4.210 3.617 1.00 0.00 H new ATOM 0 HA LYS A 14 9.991 2.463 3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.432 5.032 5.121 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.030 3.984 5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.451 2.189 6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.833 3.264 6.129 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.453 4.937 7.493 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.259 3.671 7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.915 2.237 8.815 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.176 3.418 8.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.316 3.588 10.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.968 5.005 9.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.746 3.861 10.170 1.00 0.00 H new ATOM 251 N ALA A 15 8.575 4.298 2.389 1.00 0.00 N ATOM 252 CA ALA A 15 7.908 5.171 1.467 1.00 0.00 C ATOM 253 C ALA A 15 6.550 5.574 2.001 1.00 0.00 C ATOM 254 O ALA A 15 5.880 4.793 2.673 1.00 0.00 O ATOM 255 CB ALA A 15 7.758 4.504 0.109 1.00 0.00 C ATOM 0 H ALA A 15 7.973 3.586 2.804 1.00 0.00 H new ATOM 0 HA ALA A 15 8.517 6.067 1.350 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.250 5.183 -0.576 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.744 4.260 -0.287 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.173 3.590 0.215 1.00 0.00 H new ATOM 261 N VAL A 16 6.177 6.791 1.724 1.00 0.00 N ATOM 262 CA VAL A 16 4.878 7.315 2.072 1.00 0.00 C ATOM 263 C VAL A 16 4.035 7.255 0.826 1.00 0.00 C ATOM 264 O VAL A 16 4.350 7.925 -0.167 1.00 0.00 O ATOM 265 CB VAL A 16 4.953 8.807 2.542 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.564 9.384 2.788 1.00 0.00 C ATOM 267 CG2 VAL A 16 5.783 8.949 3.794 1.00 0.00 C ATOM 0 H VAL A 16 6.775 7.462 1.242 1.00 0.00 H new ATOM 0 HA VAL A 16 4.464 6.728 2.892 1.00 0.00 H new ATOM 0 HB VAL A 16 5.430 9.366 1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.653 10.421 3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.984 9.341 1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.061 8.803 3.561 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.814 9.997 4.093 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.339 8.357 4.594 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.796 8.596 3.601 1.00 0.00 H new ATOM 277 N VAL A 17 3.030 6.445 0.833 1.00 0.00 N ATOM 278 CA VAL A 17 2.153 6.357 -0.299 1.00 0.00 C ATOM 279 C VAL A 17 0.832 6.997 -0.005 1.00 0.00 C ATOM 280 O VAL A 17 0.201 6.716 1.016 1.00 0.00 O ATOM 281 CB VAL A 17 1.924 4.913 -0.816 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.069 4.463 -1.692 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.720 3.941 0.328 1.00 0.00 C ATOM 0 H VAL A 17 2.790 5.830 1.610 1.00 0.00 H new ATOM 0 HA VAL A 17 2.665 6.897 -1.096 1.00 0.00 H new ATOM 0 HB VAL A 17 1.014 4.923 -1.416 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.883 3.447 -2.041 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.156 5.131 -2.549 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.996 4.486 -1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.562 2.939 -0.070 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.602 3.943 0.968 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.849 4.242 0.910 1.00 0.00 H new ATOM 293 N LEU A 18 0.447 7.876 -0.865 1.00 0.00 N ATOM 294 CA LEU A 18 -0.828 8.501 -0.805 1.00 0.00 C ATOM 295 C LEU A 18 -1.734 7.696 -1.702 1.00 0.00 C ATOM 296 O LEU A 18 -1.583 7.729 -2.924 1.00 0.00 O ATOM 297 CB LEU A 18 -0.718 9.953 -1.284 1.00 0.00 C ATOM 298 CG LEU A 18 -2.023 10.741 -1.396 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.688 10.864 -0.042 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.758 12.115 -1.990 1.00 0.00 C ATOM 0 H LEU A 18 1.023 8.187 -1.647 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.222 8.529 0.211 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.056 10.487 -0.602 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.236 9.953 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.699 10.202 -2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.615 11.428 -0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.908 9.870 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.020 11.383 0.646 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.695 12.666 -2.064 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.066 12.661 -1.349 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.322 12.004 -2.983 1.00 0.00 H new ATOM 312 N THR A 19 -2.614 6.931 -1.114 1.00 0.00 N ATOM 313 CA THR A 19 -3.465 6.044 -1.867 1.00 0.00 C ATOM 314 C THR A 19 -4.425 6.799 -2.765 1.00 0.00 C ATOM 315 O THR A 19 -4.656 8.015 -2.584 1.00 0.00 O ATOM 316 CB THR A 19 -4.247 5.095 -0.946 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.950 5.850 0.063 1.00 0.00 O ATOM 318 CG2 THR A 19 -3.305 4.100 -0.292 1.00 0.00 C ATOM 0 H THR A 19 -2.762 6.903 -0.105 1.00 0.00 H new ATOM 0 HA THR A 19 -2.805 5.451 -2.500 1.00 0.00 H new ATOM 0 HB THR A 19 -4.973 4.546 -1.546 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.773 6.221 -0.320 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.873 3.434 0.358 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.803 3.514 -1.062 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.562 4.636 0.298 1.00 0.00 H new ATOM 326 N SER A 20 -5.008 6.086 -3.701 1.00 0.00 N ATOM 327 CA SER A 20 -5.961 6.641 -4.635 1.00 0.00 C ATOM 328 C SER A 20 -7.205 7.215 -3.918 1.00 0.00 C ATOM 329 O SER A 20 -7.941 8.013 -4.482 1.00 0.00 O ATOM 330 CB SER A 20 -6.327 5.563 -5.651 1.00 0.00 C ATOM 331 OG SER A 20 -6.503 4.306 -4.994 1.00 0.00 O ATOM 0 H SER A 20 -4.831 5.091 -3.837 1.00 0.00 H new ATOM 0 HA SER A 20 -5.509 7.485 -5.156 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.243 5.840 -6.173 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.543 5.482 -6.404 1.00 0.00 H new ATOM 0 HG SER A 20 -6.739 3.622 -5.655 1.00 0.00 H new ATOM 337 N GLU A 21 -7.408 6.819 -2.668 1.00 0.00 N ATOM 338 CA GLU A 21 -8.515 7.329 -1.878 1.00 0.00 C ATOM 339 C GLU A 21 -8.099 8.554 -1.075 1.00 0.00 C ATOM 340 O GLU A 21 -8.944 9.337 -0.655 1.00 0.00 O ATOM 341 CB GLU A 21 -9.024 6.263 -0.934 1.00 0.00 C ATOM 342 CG GLU A 21 -9.586 5.058 -1.632 1.00 0.00 C ATOM 343 CD GLU A 21 -9.207 3.805 -0.938 1.00 0.00 C ATOM 344 OE1 GLU A 21 -8.136 3.259 -1.240 1.00 0.00 O ATOM 345 OE2 GLU A 21 -9.966 3.336 -0.066 1.00 0.00 O ATOM 0 H GLU A 21 -6.818 6.145 -2.181 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.309 7.615 -2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.209 5.948 -0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.794 6.694 -0.295 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.672 5.136 -1.678 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.225 5.030 -2.660 1.00 0.00 H new ATOM 352 N GLY A 22 -6.808 8.724 -0.873 1.00 0.00 N ATOM 353 CA GLY A 22 -6.340 9.868 -0.117 1.00 0.00 C ATOM 354 C GLY A 22 -5.877 9.529 1.294 1.00 0.00 C ATOM 355 O GLY A 22 -6.075 10.313 2.216 1.00 0.00 O ATOM 0 H GLY A 22 -6.077 8.099 -1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.516 10.335 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.141 10.605 -0.059 1.00 0.00 H new ATOM 359 N GLU A 23 -5.299 8.364 1.475 1.00 0.00 N ATOM 360 CA GLU A 23 -4.744 7.982 2.771 1.00 0.00 C ATOM 361 C GLU A 23 -3.234 7.935 2.637 1.00 0.00 C ATOM 362 O GLU A 23 -2.732 7.603 1.565 1.00 0.00 O ATOM 363 CB GLU A 23 -5.222 6.592 3.191 1.00 0.00 C ATOM 364 CG GLU A 23 -6.721 6.389 3.235 1.00 0.00 C ATOM 365 CD GLU A 23 -7.063 4.954 3.549 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.235 4.154 2.620 1.00 0.00 O ATOM 367 OE2 GLU A 23 -7.118 4.579 4.740 1.00 0.00 O ATOM 0 H GLU A 23 -5.196 7.658 0.746 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.067 8.706 3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.797 5.861 2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.817 6.374 4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.158 7.044 3.988 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.158 6.669 2.277 1.00 0.00 H new ATOM 374 N PHE A 24 -2.517 8.261 3.683 1.00 0.00 N ATOM 375 CA PHE A 24 -1.073 8.174 3.642 1.00 0.00 C ATOM 376 C PHE A 24 -0.629 6.941 4.410 1.00 0.00 C ATOM 377 O PHE A 24 -0.888 6.817 5.618 1.00 0.00 O ATOM 378 CB PHE A 24 -0.395 9.419 4.240 1.00 0.00 C ATOM 379 CG PHE A 24 -0.712 10.732 3.566 1.00 0.00 C ATOM 380 CD1 PHE A 24 -1.877 11.421 3.868 1.00 0.00 C ATOM 381 CD2 PHE A 24 0.169 11.289 2.649 1.00 0.00 C ATOM 382 CE1 PHE A 24 -2.158 12.629 3.272 1.00 0.00 C ATOM 383 CE2 PHE A 24 -0.110 12.495 2.049 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.273 13.166 2.361 1.00 0.00 C ATOM 0 H PHE A 24 -2.903 8.587 4.569 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.773 8.109 2.596 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.679 9.494 5.290 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.684 9.270 4.211 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.573 11.004 4.581 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.084 10.770 2.404 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.069 13.155 3.517 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.582 12.916 1.334 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.491 14.114 1.891 1.00 0.00 H new ATOM 394 N LEU A 25 -0.020 6.023 3.725 1.00 0.00 N ATOM 395 CA LEU A 25 0.452 4.802 4.340 1.00 0.00 C ATOM 396 C LEU A 25 1.953 4.724 4.236 1.00 0.00 C ATOM 397 O LEU A 25 2.531 5.165 3.244 1.00 0.00 O ATOM 398 CB LEU A 25 -0.163 3.554 3.673 1.00 0.00 C ATOM 399 CG LEU A 25 -1.593 3.157 4.079 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.625 4.103 3.496 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.883 1.735 3.644 1.00 0.00 C ATOM 0 H LEU A 25 0.168 6.090 2.725 1.00 0.00 H new ATOM 0 HA LEU A 25 0.146 4.821 5.386 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.152 3.711 2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.491 2.707 3.879 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.660 3.223 5.165 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.622 3.789 3.805 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.435 5.115 3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.561 4.086 2.408 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.898 1.465 3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.785 1.659 2.561 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.175 1.057 4.121 1.00 0.00 H new ATOM 413 N ILE A 26 2.582 4.194 5.249 1.00 0.00 N ATOM 414 CA ILE A 26 4.013 3.992 5.221 1.00 0.00 C ATOM 415 C ILE A 26 4.263 2.570 4.784 1.00 0.00 C ATOM 416 O ILE A 26 3.771 1.622 5.413 1.00 0.00 O ATOM 417 CB ILE A 26 4.687 4.220 6.604 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.251 5.564 7.226 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.217 4.155 6.476 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.661 6.788 6.431 1.00 0.00 C ATOM 0 H ILE A 26 2.127 3.891 6.110 1.00 0.00 H new ATOM 0 HA ILE A 26 4.446 4.720 4.535 1.00 0.00 H new ATOM 0 HB ILE A 26 4.359 3.422 7.271 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.167 5.564 7.335 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.673 5.640 8.228 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.671 4.317 7.454 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.509 3.175 6.098 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.557 4.927 5.786 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.314 7.686 6.941 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.747 6.818 6.343 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.218 6.741 5.436 1.00 0.00 H new ATOM 432 N ILE A 27 4.960 2.412 3.714 1.00 0.00 N ATOM 433 CA ILE A 27 5.253 1.109 3.191 1.00 0.00 C ATOM 434 C ILE A 27 6.742 0.936 3.045 1.00 0.00 C ATOM 435 O ILE A 27 7.511 1.888 3.236 1.00 0.00 O ATOM 436 CB ILE A 27 4.578 0.856 1.808 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.096 1.843 0.750 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.063 0.938 1.926 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.745 1.461 -0.669 1.00 0.00 C ATOM 0 H ILE A 27 5.348 3.182 3.169 1.00 0.00 H new ATOM 0 HA ILE A 27 4.850 0.386 3.900 1.00 0.00 H new ATOM 0 HB ILE A 27 4.843 -0.151 1.484 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.689 2.832 0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.180 1.919 0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.612 0.759 0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.712 0.186 2.632 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.779 1.929 2.280 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.145 2.206 -1.356 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.175 0.486 -0.900 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.661 1.414 -0.776 1.00 0.00 H new ATOM 451 N ARG A 28 7.141 -0.262 2.756 1.00 0.00 N ATOM 452 CA ARG A 28 8.506 -0.569 2.459 1.00 0.00 C ATOM 453 C ARG A 28 8.798 -0.057 1.075 1.00 0.00 C ATOM 454 O ARG A 28 8.056 -0.350 0.133 1.00 0.00 O ATOM 455 CB ARG A 28 8.740 -2.074 2.438 1.00 0.00 C ATOM 456 CG ARG A 28 8.353 -2.839 3.687 1.00 0.00 C ATOM 457 CD ARG A 28 8.641 -4.320 3.494 1.00 0.00 C ATOM 458 NE ARG A 28 8.231 -4.782 2.153 1.00 0.00 N ATOM 459 CZ ARG A 28 8.798 -5.774 1.458 1.00 0.00 C ATOM 460 NH1 ARG A 28 9.791 -6.496 1.981 1.00 0.00 N ATOM 461 NH2 ARG A 28 8.364 -6.027 0.237 1.00 0.00 N ATOM 0 H ARG A 28 6.518 -1.069 2.719 1.00 0.00 H new ATOM 0 HA ARG A 28 9.141 -0.115 3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.187 -2.493 1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.798 -2.251 2.244 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.910 -2.460 4.544 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.295 -2.690 3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.706 -4.506 3.634 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.114 -4.896 4.255 1.00 0.00 H new ATOM 0 HE ARG A 28 7.444 -4.301 1.717 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.127 -6.294 2.923 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.214 -7.250 1.439 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.608 -5.470 -0.161 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.785 -6.780 -0.308 1.00 0.00 H new ATOM 475 N ARG A 29 9.836 0.694 0.942 1.00 0.00 N ATOM 476 CA ARG A 29 10.229 1.160 -0.342 1.00 0.00 C ATOM 477 C ARG A 29 10.943 0.048 -1.052 1.00 0.00 C ATOM 478 O ARG A 29 11.897 -0.543 -0.515 1.00 0.00 O ATOM 479 CB ARG A 29 11.142 2.370 -0.242 1.00 0.00 C ATOM 480 CG ARG A 29 11.696 2.819 -1.581 1.00 0.00 C ATOM 481 CD ARG A 29 13.111 3.302 -1.439 1.00 0.00 C ATOM 482 NE ARG A 29 13.681 3.752 -2.714 1.00 0.00 N ATOM 483 CZ ARG A 29 14.780 4.514 -2.826 1.00 0.00 C ATOM 484 NH1 ARG A 29 15.430 4.915 -1.734 1.00 0.00 N ATOM 485 NH2 ARG A 29 15.232 4.861 -4.029 1.00 0.00 N ATOM 0 H ARG A 29 10.431 1.000 1.712 1.00 0.00 H new ATOM 0 HA ARG A 29 9.339 1.463 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.591 3.195 0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.971 2.136 0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.659 1.992 -2.290 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.074 3.616 -1.988 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.141 4.122 -0.721 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.727 2.500 -1.032 1.00 0.00 H new ATOM 0 HE ARG A 29 13.210 3.467 -3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.092 4.643 -0.811 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.265 5.494 -1.821 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.743 4.548 -4.867 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.067 5.440 -4.112 1.00 0.00 H new ATOM 499 N ARG A 30 10.474 -0.258 -2.214 1.00 0.00 N ATOM 500 CA ARG A 30 11.105 -1.242 -3.034 1.00 0.00 C ATOM 501 C ARG A 30 12.213 -0.553 -3.821 1.00 0.00 C ATOM 502 O ARG A 30 12.220 0.678 -3.944 1.00 0.00 O ATOM 503 CB ARG A 30 10.090 -1.937 -3.945 1.00 0.00 C ATOM 504 CG ARG A 30 9.030 -2.731 -3.175 1.00 0.00 C ATOM 505 CD ARG A 30 8.081 -3.465 -4.109 1.00 0.00 C ATOM 506 NE ARG A 30 7.062 -4.237 -3.372 1.00 0.00 N ATOM 507 CZ ARG A 30 6.519 -5.400 -3.768 1.00 0.00 C ATOM 508 NH1 ARG A 30 6.928 -6.001 -4.882 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.561 -5.944 -3.042 1.00 0.00 N ATOM 0 H ARG A 30 9.642 0.166 -2.625 1.00 0.00 H new ATOM 0 HA ARG A 30 11.538 -2.030 -2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.595 -1.188 -4.564 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.619 -2.610 -4.620 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.521 -3.449 -2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.461 -2.054 -2.538 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.587 -2.745 -4.762 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.652 -4.138 -4.749 1.00 0.00 H new ATOM 0 HE ARG A 30 6.742 -3.853 -2.483 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.664 -5.579 -5.449 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.506 -6.884 -5.170 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.241 -5.482 -2.191 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.140 -6.827 -3.332 1.00 0.00 H new ATOM 523 N LYS A 31 13.118 -1.309 -4.366 1.00 0.00 N ATOM 524 CA LYS A 31 14.310 -0.738 -4.988 1.00 0.00 C ATOM 525 C LYS A 31 14.023 -0.040 -6.330 1.00 0.00 C ATOM 526 O LYS A 31 14.849 0.727 -6.819 1.00 0.00 O ATOM 527 CB LYS A 31 15.399 -1.809 -5.105 1.00 0.00 C ATOM 528 CG LYS A 31 15.649 -2.525 -3.774 1.00 0.00 C ATOM 529 CD LYS A 31 16.626 -3.684 -3.896 1.00 0.00 C ATOM 530 CE LYS A 31 18.064 -3.210 -3.828 1.00 0.00 C ATOM 531 NZ LYS A 31 19.003 -4.338 -3.715 1.00 0.00 N ATOM 0 H LYS A 31 13.068 -2.327 -4.401 1.00 0.00 H new ATOM 0 HA LYS A 31 14.674 0.056 -4.336 1.00 0.00 H new ATOM 0 HB2 LYS A 31 15.109 -2.540 -5.860 1.00 0.00 H new ATOM 0 HB3 LYS A 31 16.325 -1.348 -5.447 1.00 0.00 H new ATOM 0 HG2 LYS A 31 16.034 -1.808 -3.049 1.00 0.00 H new ATOM 0 HG3 LYS A 31 14.701 -2.896 -3.384 1.00 0.00 H new ATOM 0 HD2 LYS A 31 16.441 -4.402 -3.098 1.00 0.00 H new ATOM 0 HD3 LYS A 31 16.458 -4.205 -4.839 1.00 0.00 H new ATOM 0 HE2 LYS A 31 18.298 -2.629 -4.720 1.00 0.00 H new ATOM 0 HE3 LYS A 31 18.188 -2.546 -2.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 19.977 -3.976 -3.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 18.795 -4.878 -2.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 18.902 -4.958 -4.543 1.00 0.00 H new ATOM 545 N ASP A 32 12.850 -0.282 -6.894 1.00 0.00 N ATOM 546 CA ASP A 32 12.457 0.351 -8.163 1.00 0.00 C ATOM 547 C ASP A 32 11.330 1.369 -7.916 1.00 0.00 C ATOM 548 O ASP A 32 10.744 1.922 -8.834 1.00 0.00 O ATOM 549 CB ASP A 32 12.022 -0.730 -9.169 1.00 0.00 C ATOM 550 CG ASP A 32 11.969 -0.255 -10.615 1.00 0.00 C ATOM 551 OD1 ASP A 32 10.852 -0.086 -11.160 1.00 0.00 O ATOM 552 OD2 ASP A 32 13.054 -0.099 -11.247 1.00 0.00 O ATOM 0 H ASP A 32 12.148 -0.909 -6.501 1.00 0.00 H new ATOM 0 HA ASP A 32 13.308 0.887 -8.583 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.711 -1.572 -9.100 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.037 -1.100 -8.884 1.00 0.00 H new ATOM 557 N MET A 33 11.075 1.627 -6.649 1.00 0.00 N ATOM 558 CA MET A 33 10.024 2.544 -6.213 1.00 0.00 C ATOM 559 C MET A 33 10.501 3.989 -6.353 1.00 0.00 C ATOM 560 O MET A 33 11.496 4.384 -5.740 1.00 0.00 O ATOM 561 CB MET A 33 9.694 2.214 -4.770 1.00 0.00 C ATOM 562 CG MET A 33 8.462 2.866 -4.226 1.00 0.00 C ATOM 563 SD MET A 33 7.893 2.047 -2.728 1.00 0.00 S ATOM 564 CE MET A 33 7.069 0.610 -3.416 1.00 0.00 C ATOM 0 H MET A 33 11.594 1.204 -5.879 1.00 0.00 H new ATOM 0 HA MET A 33 9.131 2.434 -6.829 1.00 0.00 H new ATOM 0 HB2 MET A 33 9.583 1.134 -4.679 1.00 0.00 H new ATOM 0 HB3 MET A 33 10.541 2.501 -4.147 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.667 3.915 -4.013 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.673 2.842 -4.978 1.00 0.00 H new ATOM 0 HE1 MET A 33 7.166 -0.229 -2.727 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.013 0.834 -3.569 1.00 0.00 H new ATOM 0 HE3 MET A 33 7.527 0.350 -4.371 1.00 0.00 H new ATOM 574 N LYS A 34 9.818 4.752 -7.184 1.00 0.00 N ATOM 575 CA LYS A 34 10.190 6.116 -7.489 1.00 0.00 C ATOM 576 C LYS A 34 9.141 7.095 -6.967 1.00 0.00 C ATOM 577 O LYS A 34 7.972 6.759 -6.891 1.00 0.00 O ATOM 578 CB LYS A 34 10.298 6.249 -8.990 1.00 0.00 C ATOM 579 CG LYS A 34 11.348 5.358 -9.611 1.00 0.00 C ATOM 580 CD LYS A 34 11.288 5.409 -11.118 1.00 0.00 C ATOM 581 CE LYS A 34 12.171 4.342 -11.731 1.00 0.00 C ATOM 582 NZ LYS A 34 13.612 4.563 -11.437 1.00 0.00 N ATOM 0 H LYS A 34 8.979 4.436 -7.671 1.00 0.00 H new ATOM 0 HA LYS A 34 11.140 6.349 -7.009 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.330 6.018 -9.436 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.524 7.286 -9.237 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.337 5.668 -9.274 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.203 4.332 -9.274 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.259 5.270 -11.450 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.605 6.392 -11.465 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.871 3.365 -11.353 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.021 4.326 -12.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.180 3.837 -11.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.895 5.505 -11.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.770 4.501 -10.411 1.00 0.00 H new ATOM 596 N VAL A 35 9.574 8.306 -6.647 1.00 0.00 N ATOM 597 CA VAL A 35 8.705 9.350 -6.076 1.00 0.00 C ATOM 598 C VAL A 35 7.803 9.966 -7.145 1.00 0.00 C ATOM 599 O VAL A 35 8.207 10.108 -8.294 1.00 0.00 O ATOM 600 CB VAL A 35 9.545 10.492 -5.424 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.678 11.398 -4.555 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.679 9.926 -4.604 1.00 0.00 C ATOM 0 H VAL A 35 10.542 8.603 -6.773 1.00 0.00 H new ATOM 0 HA VAL A 35 8.093 8.865 -5.315 1.00 0.00 H new ATOM 0 HB VAL A 35 9.960 11.091 -6.235 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.296 12.182 -4.117 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.898 11.851 -5.167 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.220 10.810 -3.760 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.250 10.742 -4.160 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.276 9.293 -3.814 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.332 9.334 -5.246 1.00 0.00 H new ATOM 612 N GLY A 36 6.577 10.277 -6.777 1.00 0.00 N ATOM 613 CA GLY A 36 5.682 10.971 -7.674 1.00 0.00 C ATOM 614 C GLY A 36 4.743 10.064 -8.418 1.00 0.00 C ATOM 615 O GLY A 36 3.633 10.468 -8.761 1.00 0.00 O ATOM 0 H GLY A 36 6.180 10.059 -5.863 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.098 11.693 -7.103 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.272 11.537 -8.395 1.00 0.00 H new ATOM 619 N GLN A 37 5.159 8.846 -8.638 1.00 0.00 N ATOM 620 CA GLN A 37 4.373 7.918 -9.418 1.00 0.00 C ATOM 621 C GLN A 37 3.465 7.076 -8.534 1.00 0.00 C ATOM 622 O GLN A 37 3.718 6.917 -7.326 1.00 0.00 O ATOM 623 CB GLN A 37 5.282 7.022 -10.277 1.00 0.00 C ATOM 624 CG GLN A 37 6.199 6.094 -9.490 1.00 0.00 C ATOM 625 CD GLN A 37 7.137 5.312 -10.379 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.548 5.777 -11.440 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.477 4.120 -9.969 1.00 0.00 N ATOM 0 H GLN A 37 6.040 8.469 -8.289 1.00 0.00 H new ATOM 0 HA GLN A 37 3.737 8.502 -10.083 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.656 6.418 -10.934 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.895 7.658 -10.916 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.782 6.681 -8.781 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.594 5.400 -8.907 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.118 3.764 -9.083 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.102 3.545 -10.534 1.00 0.00 H new ATOM 636 N GLN A 38 2.418 6.558 -9.133 1.00 0.00 N ATOM 637 CA GLN A 38 1.493 5.680 -8.467 1.00 0.00 C ATOM 638 C GLN A 38 1.985 4.262 -8.641 1.00 0.00 C ATOM 639 O GLN A 38 2.124 3.763 -9.772 1.00 0.00 O ATOM 640 CB GLN A 38 0.079 5.838 -9.034 1.00 0.00 C ATOM 641 CG GLN A 38 -0.971 4.965 -8.362 1.00 0.00 C ATOM 642 CD GLN A 38 -2.306 5.020 -9.073 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.551 4.268 -10.015 1.00 0.00 O ATOM 644 NE2 GLN A 38 -3.176 5.889 -8.640 1.00 0.00 N ATOM 0 H GLN A 38 2.184 6.739 -10.109 1.00 0.00 H new ATOM 0 HA GLN A 38 1.442 5.931 -7.408 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.221 6.882 -8.942 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.100 5.605 -10.099 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.619 3.934 -8.334 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.099 5.286 -7.328 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.942 6.498 -7.856 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.091 5.960 -9.085 1.00 0.00 H new ATOM 653 N VAL A 39 2.257 3.627 -7.555 1.00 0.00 N ATOM 654 CA VAL A 39 2.808 2.318 -7.566 1.00 0.00 C ATOM 655 C VAL A 39 1.804 1.332 -7.043 1.00 0.00 C ATOM 656 O VAL A 39 0.896 1.690 -6.257 1.00 0.00 O ATOM 657 CB VAL A 39 4.116 2.217 -6.721 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.193 3.141 -7.258 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.854 2.509 -5.245 1.00 0.00 C ATOM 0 H VAL A 39 2.101 4.008 -6.622 1.00 0.00 H new ATOM 0 HA VAL A 39 3.060 2.087 -8.601 1.00 0.00 H new ATOM 0 HB VAL A 39 4.472 1.190 -6.805 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.091 3.047 -6.647 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.425 2.870 -8.288 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.838 4.171 -7.225 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.787 2.429 -4.687 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.453 3.517 -5.139 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.135 1.789 -4.854 1.00 0.00 H new ATOM 669 N SER A 40 1.926 0.133 -7.494 1.00 0.00 N ATOM 670 CA SER A 40 1.157 -0.926 -6.985 1.00 0.00 C ATOM 671 C SER A 40 2.001 -1.596 -5.919 1.00 0.00 C ATOM 672 O SER A 40 3.089 -2.105 -6.208 1.00 0.00 O ATOM 673 CB SER A 40 0.827 -1.904 -8.103 1.00 0.00 C ATOM 674 OG SER A 40 0.456 -1.215 -9.304 1.00 0.00 O ATOM 0 H SER A 40 2.573 -0.134 -8.236 1.00 0.00 H new ATOM 0 HA SER A 40 0.214 -0.575 -6.566 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.690 -2.541 -8.298 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.013 -2.557 -7.789 1.00 0.00 H new ATOM 0 HG SER A 40 0.251 -1.868 -10.006 1.00 0.00 H new ATOM 680 N PHE A 41 1.551 -1.551 -4.711 1.00 0.00 N ATOM 681 CA PHE A 41 2.280 -2.153 -3.626 1.00 0.00 C ATOM 682 C PHE A 41 1.421 -3.179 -3.003 1.00 0.00 C ATOM 683 O PHE A 41 0.254 -3.310 -3.370 1.00 0.00 O ATOM 684 CB PHE A 41 2.743 -1.118 -2.578 1.00 0.00 C ATOM 685 CG PHE A 41 1.647 -0.267 -1.968 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.168 0.852 -2.628 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.110 -0.582 -0.724 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.185 1.633 -2.067 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.124 0.200 -0.162 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.338 1.308 -0.836 1.00 0.00 C ATOM 0 H PHE A 41 0.676 -1.102 -4.440 1.00 0.00 H new ATOM 0 HA PHE A 41 3.188 -2.606 -4.025 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.257 -1.646 -1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.474 -0.457 -3.045 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.571 1.115 -3.595 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.470 -1.450 -0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.178 2.503 -2.594 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.285 -0.056 0.804 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.111 1.922 -0.399 1.00 0.00 H new ATOM 700 N GLU A 42 1.958 -3.912 -2.108 1.00 0.00 N ATOM 701 CA GLU A 42 1.213 -4.939 -1.478 1.00 0.00 C ATOM 702 C GLU A 42 0.895 -4.583 -0.051 1.00 0.00 C ATOM 703 O GLU A 42 1.481 -3.658 0.518 1.00 0.00 O ATOM 704 CB GLU A 42 1.945 -6.259 -1.583 1.00 0.00 C ATOM 705 CG GLU A 42 2.244 -6.620 -3.013 1.00 0.00 C ATOM 706 CD GLU A 42 2.759 -8.001 -3.182 1.00 0.00 C ATOM 707 OE1 GLU A 42 3.911 -8.278 -2.778 1.00 0.00 O ATOM 708 OE2 GLU A 42 2.038 -8.848 -3.743 1.00 0.00 O ATOM 0 H GLU A 42 2.922 -3.822 -1.789 1.00 0.00 H new ATOM 0 HA GLU A 42 0.260 -5.045 -1.996 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.877 -6.204 -1.020 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.343 -7.046 -1.128 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.336 -6.505 -3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.976 -5.917 -3.411 1.00 0.00 H new ATOM 715 N ASN A 43 -0.019 -5.320 0.537 1.00 0.00 N ATOM 716 CA ASN A 43 -0.424 -5.083 1.914 1.00 0.00 C ATOM 717 C ASN A 43 0.667 -5.590 2.814 1.00 0.00 C ATOM 718 O ASN A 43 0.824 -5.167 3.953 1.00 0.00 O ATOM 719 CB ASN A 43 -1.780 -5.750 2.251 1.00 0.00 C ATOM 720 CG ASN A 43 -2.993 -4.979 1.725 1.00 0.00 C ATOM 721 OD1 ASN A 43 -2.946 -4.550 0.484 1.00 0.00 O flip ATOM 722 ND2 ASN A 43 -3.991 -4.805 2.428 1.00 0.00 N flip ATOM 0 H ASN A 43 -0.502 -6.095 0.084 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.572 -4.013 2.063 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.793 -6.757 1.835 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.866 -5.851 3.333 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.004 -5.147 3.389 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.804 -4.319 2.049 1.00 0.00 H new ATOM 729 N GLU A 44 1.413 -6.513 2.270 1.00 0.00 N ATOM 730 CA GLU A 44 2.584 -7.062 2.864 1.00 0.00 C ATOM 731 C GLU A 44 3.722 -6.020 2.913 1.00 0.00 C ATOM 732 O GLU A 44 4.669 -6.160 3.681 1.00 0.00 O ATOM 733 CB GLU A 44 3.005 -8.282 2.048 1.00 0.00 C ATOM 734 CG GLU A 44 1.868 -9.286 1.835 1.00 0.00 C ATOM 735 CD GLU A 44 1.099 -9.098 0.531 1.00 0.00 C ATOM 736 OE1 GLU A 44 0.274 -8.169 0.427 1.00 0.00 O ATOM 737 OE2 GLU A 44 1.306 -9.881 -0.403 1.00 0.00 O ATOM 0 H GLU A 44 1.204 -6.916 1.357 1.00 0.00 H new ATOM 0 HA GLU A 44 2.372 -7.355 3.892 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.376 -7.952 1.078 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.832 -8.781 2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.281 -10.295 1.857 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.170 -9.209 2.669 1.00 0.00 H new ATOM 744 N ASP A 45 3.618 -4.964 2.098 1.00 0.00 N ATOM 745 CA ASP A 45 4.655 -3.912 2.069 1.00 0.00 C ATOM 746 C ASP A 45 4.394 -2.885 3.116 1.00 0.00 C ATOM 747 O ASP A 45 5.268 -2.104 3.455 1.00 0.00 O ATOM 748 CB ASP A 45 4.712 -3.160 0.733 1.00 0.00 C ATOM 749 CG ASP A 45 5.302 -3.934 -0.392 1.00 0.00 C ATOM 750 OD1 ASP A 45 4.579 -4.226 -1.338 1.00 0.00 O ATOM 751 OD2 ASP A 45 6.504 -4.251 -0.362 1.00 0.00 O ATOM 0 H ASP A 45 2.840 -4.811 1.456 1.00 0.00 H new ATOM 0 HA ASP A 45 5.596 -4.436 2.235 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.701 -2.859 0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.291 -2.247 0.870 1.00 0.00 H new ATOM 756 N ILE A 46 3.198 -2.866 3.617 1.00 0.00 N ATOM 757 CA ILE A 46 2.792 -1.856 4.552 1.00 0.00 C ATOM 758 C ILE A 46 3.515 -2.024 5.887 1.00 0.00 C ATOM 759 O ILE A 46 3.492 -3.087 6.491 1.00 0.00 O ATOM 760 CB ILE A 46 1.246 -1.838 4.718 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.587 -1.675 3.340 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.812 -0.707 5.637 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.910 -1.865 3.337 1.00 0.00 C ATOM 0 H ILE A 46 2.474 -3.548 3.391 1.00 0.00 H new ATOM 0 HA ILE A 46 3.080 -0.884 4.153 1.00 0.00 H new ATOM 0 HB ILE A 46 0.932 -2.780 5.167 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.815 -0.680 2.957 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.033 -2.392 2.651 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.273 -0.716 5.737 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.268 -0.840 6.618 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.130 0.247 5.216 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.292 -1.732 2.325 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.150 -2.869 3.686 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.371 -1.131 3.998 1.00 0.00 H new ATOM 775 N TYR A 47 4.158 -0.956 6.334 1.00 0.00 N ATOM 776 CA TYR A 47 4.954 -0.952 7.569 1.00 0.00 C ATOM 777 C TYR A 47 4.064 -0.966 8.807 1.00 0.00 C ATOM 778 O TYR A 47 4.538 -1.036 9.940 1.00 0.00 O ATOM 779 CB TYR A 47 5.893 0.258 7.603 1.00 0.00 C ATOM 780 CG TYR A 47 7.363 -0.095 7.534 1.00 0.00 C ATOM 781 CD1 TYR A 47 8.080 0.047 6.351 1.00 0.00 C ATOM 782 CD2 TYR A 47 8.034 -0.567 8.654 1.00 0.00 C ATOM 783 CE1 TYR A 47 9.426 -0.271 6.287 1.00 0.00 C ATOM 784 CE2 TYR A 47 9.379 -0.887 8.601 1.00 0.00 C ATOM 785 CZ TYR A 47 10.071 -0.737 7.415 1.00 0.00 C ATOM 786 OH TYR A 47 11.417 -1.056 7.360 1.00 0.00 O ATOM 0 H TYR A 47 4.147 -0.057 5.852 1.00 0.00 H new ATOM 0 HA TYR A 47 5.554 -1.862 7.577 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.649 0.916 6.769 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.709 0.821 8.518 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.578 0.412 5.467 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.497 -0.687 9.583 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.968 -0.155 5.360 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.885 -1.252 9.482 1.00 0.00 H new ATOM 0 HH TYR A 47 11.716 -1.367 8.240 1.00 0.00 H new