USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 426 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 46 THR OG1 : rot -71:sc= 0.798 USER MOD Set 1.2: A 51 THR OG1 : rot -87:sc= 0.938 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0545 USER MOD Single : A 20 THR OG1 : rot -139:sc= -1.03! USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl -162:sc= -1.14 (180deg=-2.09) USER MOD Single : A 38 SER OG : rot 84:sc= 0.118 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 44 LYS NZ :NH3+ 165:sc= -0.0088 (180deg=-0.136) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -143:sc= 0.39 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -11.434 -3.333 -0.850 1.00 0.00 N ATOM 60 CA GLY A 7 -10.108 -2.771 -0.669 1.00 0.00 C ATOM 61 C GLY A 7 -10.000 -1.936 0.591 1.00 0.00 C ATOM 62 O GLY A 7 -10.830 -1.061 0.839 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.377 -3.578 -0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.857 -2.155 -1.532 1.00 0.00 H new ATOM 66 N LYS A 8 -8.974 -2.205 1.392 1.00 0.00 N ATOM 67 CA LYS A 8 -8.759 -1.473 2.634 1.00 0.00 C ATOM 68 C LYS A 8 -7.992 -0.179 2.377 1.00 0.00 C ATOM 69 O LYS A 8 -7.194 -0.094 1.443 1.00 0.00 O ATOM 70 CB LYS A 8 -7.995 -2.341 3.636 1.00 0.00 C ATOM 71 CG LYS A 8 -8.849 -3.415 4.286 1.00 0.00 C ATOM 72 CD LYS A 8 -9.290 -4.463 3.278 1.00 0.00 C ATOM 73 CE LYS A 8 -9.844 -5.701 3.968 1.00 0.00 C ATOM 74 NZ LYS A 8 -11.266 -5.521 4.370 1.00 0.00 N ATOM 0 H LYS A 8 -8.278 -2.926 1.202 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.734 -1.220 3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.155 -2.815 3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.577 -1.701 4.413 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.286 -3.894 5.087 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.726 -2.957 4.743 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.050 -4.040 2.621 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.445 -4.743 2.649 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.761 -6.558 3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.243 -5.925 4.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.607 -6.386 4.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.342 -4.719 5.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.844 -5.332 3.526 1.00 0.00 H new ATOM 88 N VAL A 9 -8.238 0.825 3.212 1.00 0.00 N ATOM 89 CA VAL A 9 -7.569 2.113 3.076 1.00 0.00 C ATOM 90 C VAL A 9 -6.671 2.395 4.276 1.00 0.00 C ATOM 91 O VAL A 9 -7.153 2.652 5.379 1.00 0.00 O ATOM 92 CB VAL A 9 -8.585 3.261 2.929 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.869 4.599 2.825 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.478 3.030 1.719 1.00 0.00 C ATOM 0 H VAL A 9 -8.896 0.771 3.990 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.960 2.059 2.174 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.214 3.281 3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.604 5.398 2.722 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.276 4.765 3.724 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.213 4.594 1.954 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.190 3.851 1.630 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.866 2.982 0.819 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.019 2.092 1.840 1.00 0.00 H new ATOM 104 N PHE A 10 -5.362 2.345 4.053 1.00 0.00 N ATOM 105 CA PHE A 10 -4.395 2.594 5.116 1.00 0.00 C ATOM 106 C PHE A 10 -3.702 3.939 4.916 1.00 0.00 C ATOM 107 O PHE A 10 -3.454 4.360 3.786 1.00 0.00 O ATOM 108 CB PHE A 10 -3.355 1.473 5.161 1.00 0.00 C ATOM 109 CG PHE A 10 -3.849 0.224 5.833 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.769 -0.599 5.205 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.392 -0.127 7.094 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.226 -1.748 5.822 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.845 -1.276 7.715 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.762 -2.088 7.078 1.00 0.00 C ATOM 0 H PHE A 10 -4.946 2.134 3.146 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.932 2.619 6.064 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.048 1.232 4.143 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.469 1.831 5.684 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.133 -0.340 4.222 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.674 0.504 7.597 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.946 -2.380 5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.482 -1.538 8.698 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.116 -2.987 7.561 1.00 0.00 H new ATOM 124 N ARG A 11 -3.393 4.608 6.022 1.00 0.00 N ATOM 125 CA ARG A 11 -2.730 5.906 5.969 1.00 0.00 C ATOM 126 C ARG A 11 -1.268 5.787 6.390 1.00 0.00 C ATOM 127 O ARG A 11 -0.940 5.066 7.332 1.00 0.00 O ATOM 128 CB ARG A 11 -3.452 6.908 6.871 1.00 0.00 C ATOM 129 CG ARG A 11 -2.993 8.344 6.676 1.00 0.00 C ATOM 130 CD ARG A 11 -3.404 8.880 5.314 1.00 0.00 C ATOM 131 NE ARG A 11 -3.548 10.333 5.319 1.00 0.00 N ATOM 132 CZ ARG A 11 -4.602 10.966 5.822 1.00 0.00 C ATOM 133 NH1 ARG A 11 -5.599 10.276 6.360 1.00 0.00 N ATOM 134 NH2 ARG A 11 -4.660 12.291 5.790 1.00 0.00 N ATOM 0 H ARG A 11 -3.591 4.273 6.965 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.766 6.263 4.940 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.524 6.849 6.680 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.297 6.624 7.912 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.418 8.972 7.459 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.909 8.398 6.777 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.660 8.592 4.571 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.347 8.423 5.014 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.798 10.893 4.914 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.557 9.257 6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.407 10.764 6.746 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.895 12.825 5.379 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.470 12.776 6.177 1.00 0.00 H new ATOM 148 N ALA A 12 -0.395 6.499 5.685 1.00 0.00 N ATOM 149 CA ALA A 12 1.031 6.475 5.987 1.00 0.00 C ATOM 150 C ALA A 12 1.358 7.382 7.169 1.00 0.00 C ATOM 151 O ALA A 12 1.302 8.608 7.058 1.00 0.00 O ATOM 152 CB ALA A 12 1.836 6.889 4.764 1.00 0.00 C ATOM 0 H ALA A 12 -0.650 7.099 4.901 1.00 0.00 H new ATOM 0 HA ALA A 12 1.302 5.455 6.260 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.899 6.867 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.634 6.199 3.945 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.552 7.898 4.466 1.00 0.00 H new ATOM 158 N LEU A 13 1.697 6.773 8.299 1.00 0.00 N ATOM 159 CA LEU A 13 2.032 7.526 9.503 1.00 0.00 C ATOM 160 C LEU A 13 3.310 8.334 9.302 1.00 0.00 C ATOM 161 O LEU A 13 3.513 9.364 9.945 1.00 0.00 O ATOM 162 CB LEU A 13 2.198 6.577 10.692 1.00 0.00 C ATOM 163 CG LEU A 13 1.007 5.666 10.994 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.404 4.581 11.983 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.163 6.478 11.530 1.00 0.00 C ATOM 0 H LEU A 13 1.747 5.760 8.407 1.00 0.00 H new ATOM 0 HA LEU A 13 1.215 8.217 9.708 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.072 5.951 10.513 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.409 7.173 11.580 1.00 0.00 H new ATOM 0 HG LEU A 13 0.695 5.187 10.066 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.545 3.942 12.187 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.210 3.981 11.561 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.742 5.041 12.912 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.001 5.814 11.739 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.136 6.985 12.447 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.463 7.218 10.788 1.00 0.00 H new ATOM 177 N TYR A 14 4.167 7.862 8.403 1.00 0.00 N ATOM 178 CA TYR A 14 5.425 8.541 8.116 1.00 0.00 C ATOM 179 C TYR A 14 5.986 8.102 6.767 1.00 0.00 C ATOM 180 O TYR A 14 5.616 7.053 6.238 1.00 0.00 O ATOM 181 CB TYR A 14 6.445 8.258 9.221 1.00 0.00 C ATOM 182 CG TYR A 14 5.820 8.046 10.582 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.365 6.792 10.971 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.684 9.100 11.477 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.793 6.594 12.213 1.00 0.00 C ATOM 186 CE2 TYR A 14 5.114 8.911 12.721 1.00 0.00 C ATOM 187 CZ TYR A 14 4.671 7.656 13.085 1.00 0.00 C ATOM 188 OH TYR A 14 4.102 7.464 14.323 1.00 0.00 O ATOM 0 H TYR A 14 4.013 7.012 7.861 1.00 0.00 H new ATOM 0 HA TYR A 14 5.229 9.613 8.076 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.022 7.373 8.953 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.147 9.090 9.278 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.460 5.958 10.291 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.030 10.084 11.195 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.443 5.613 12.500 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.016 9.741 13.405 1.00 0.00 H new ATOM 0 HH TYR A 14 4.093 8.312 14.814 1.00 0.00 H new ATOM 198 N THR A 15 6.882 8.914 6.214 1.00 0.00 N ATOM 199 CA THR A 15 7.494 8.612 4.926 1.00 0.00 C ATOM 200 C THR A 15 8.355 7.356 5.008 1.00 0.00 C ATOM 201 O THR A 15 9.220 7.239 5.876 1.00 0.00 O ATOM 202 CB THR A 15 8.362 9.783 4.428 1.00 0.00 C ATOM 203 OG1 THR A 15 7.551 10.948 4.239 1.00 0.00 O ATOM 204 CG2 THR A 15 9.057 9.425 3.123 1.00 0.00 C ATOM 0 H THR A 15 7.200 9.786 6.638 1.00 0.00 H new ATOM 0 HA THR A 15 6.680 8.447 4.220 1.00 0.00 H new ATOM 0 HB THR A 15 9.123 9.989 5.181 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.110 11.688 3.924 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.664 10.267 2.791 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.696 8.556 3.278 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.309 9.195 2.364 1.00 0.00 H new ATOM 212 N PHE A 16 8.113 6.418 4.098 1.00 0.00 N ATOM 213 CA PHE A 16 8.866 5.170 4.067 1.00 0.00 C ATOM 214 C PHE A 16 9.846 5.155 2.898 1.00 0.00 C ATOM 215 O PHE A 16 9.488 5.490 1.770 1.00 0.00 O ATOM 216 CB PHE A 16 7.913 3.977 3.963 1.00 0.00 C ATOM 217 CG PHE A 16 8.609 2.677 3.681 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.471 2.121 4.613 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.402 2.010 2.484 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.113 0.924 4.357 1.00 0.00 C ATOM 221 CE2 PHE A 16 9.041 0.813 2.223 1.00 0.00 C ATOM 222 CZ PHE A 16 9.898 0.269 3.160 1.00 0.00 C ATOM 0 H PHE A 16 7.401 6.499 3.372 1.00 0.00 H new ATOM 0 HA PHE A 16 9.433 5.094 4.995 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.354 3.886 4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.187 4.170 3.173 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.643 2.629 5.550 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.734 2.430 1.747 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.782 0.501 5.092 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.870 0.303 1.287 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.399 -0.666 2.957 1.00 0.00 H new ATOM 232 N GLU A 17 11.086 4.765 3.179 1.00 0.00 N ATOM 233 CA GLU A 17 12.119 4.708 2.151 1.00 0.00 C ATOM 234 C GLU A 17 12.358 3.270 1.699 1.00 0.00 C ATOM 235 O GLU A 17 13.098 2.511 2.324 1.00 0.00 O ATOM 236 CB GLU A 17 13.424 5.313 2.674 1.00 0.00 C ATOM 237 CG GLU A 17 13.381 6.825 2.811 1.00 0.00 C ATOM 238 CD GLU A 17 14.529 7.368 3.640 1.00 0.00 C ATOM 239 OE1 GLU A 17 14.537 7.136 4.867 1.00 0.00 O ATOM 240 OE2 GLU A 17 15.418 8.026 3.061 1.00 0.00 O ATOM 0 H GLU A 17 11.399 4.484 4.108 1.00 0.00 H new ATOM 0 HA GLU A 17 11.775 5.288 1.294 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.654 4.875 3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 17 14.237 5.040 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.408 7.277 1.819 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.436 7.118 3.269 1.00 0.00 H new ATOM 247 N PRO A 18 11.715 2.886 0.586 1.00 0.00 N ATOM 248 CA PRO A 18 11.841 1.538 0.024 1.00 0.00 C ATOM 249 C PRO A 18 13.223 1.283 -0.568 1.00 0.00 C ATOM 250 O PRO A 18 13.608 1.904 -1.559 1.00 0.00 O ATOM 251 CB PRO A 18 10.775 1.510 -1.074 1.00 0.00 C ATOM 252 CG PRO A 18 10.595 2.937 -1.463 1.00 0.00 C ATOM 253 CD PRO A 18 10.817 3.739 -0.211 1.00 0.00 C ATOM 0 HA PRO A 18 11.711 0.767 0.783 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.096 0.906 -1.922 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.843 1.078 -0.710 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.304 3.222 -2.240 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.596 3.109 -1.865 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.270 4.706 -0.428 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.881 3.936 0.312 1.00 0.00 H new ATOM 261 N ARG A 19 13.965 0.366 0.045 1.00 0.00 N ATOM 262 CA ARG A 19 15.304 0.030 -0.422 1.00 0.00 C ATOM 263 C ARG A 19 15.243 -0.932 -1.605 1.00 0.00 C ATOM 264 O ARG A 19 16.171 -1.003 -2.411 1.00 0.00 O ATOM 265 CB ARG A 19 16.122 -0.591 0.712 1.00 0.00 C ATOM 266 CG ARG A 19 16.438 0.381 1.838 1.00 0.00 C ATOM 267 CD ARG A 19 15.316 0.429 2.863 1.00 0.00 C ATOM 268 NE ARG A 19 15.610 1.356 3.953 1.00 0.00 N ATOM 269 CZ ARG A 19 16.508 1.114 4.902 1.00 0.00 C ATOM 270 NH1 ARG A 19 17.196 -0.020 4.895 1.00 0.00 N ATOM 271 NH2 ARG A 19 16.719 2.007 5.860 1.00 0.00 N ATOM 0 H ARG A 19 13.661 -0.157 0.866 1.00 0.00 H new ATOM 0 HA ARG A 19 15.788 0.950 -0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 19 15.575 -1.441 1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 19 17.056 -0.979 0.305 1.00 0.00 H new ATOM 0 HG2 ARG A 19 17.366 0.084 2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.599 1.377 1.426 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.390 0.728 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 19 15.154 -0.569 3.270 1.00 0.00 H new ATOM 0 HE ARG A 19 15.098 2.237 3.988 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.036 -0.709 4.160 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.885 -0.203 5.625 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.192 2.880 5.868 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.408 1.821 6.588 1.00 0.00 H new ATOM 285 N THR A 20 14.142 -1.672 -1.703 1.00 0.00 N ATOM 286 CA THR A 20 13.960 -2.630 -2.785 1.00 0.00 C ATOM 287 C THR A 20 13.055 -2.065 -3.874 1.00 0.00 C ATOM 288 O THR A 20 12.141 -1.283 -3.611 1.00 0.00 O ATOM 289 CB THR A 20 13.360 -3.952 -2.270 1.00 0.00 C ATOM 290 OG1 THR A 20 12.052 -3.720 -1.735 1.00 0.00 O ATOM 291 CG2 THR A 20 14.248 -4.569 -1.200 1.00 0.00 C ATOM 0 H THR A 20 13.364 -1.625 -1.046 1.00 0.00 H new ATOM 0 HA THR A 20 14.948 -2.826 -3.203 1.00 0.00 H new ATOM 0 HB THR A 20 13.292 -4.646 -3.108 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.939 -4.237 -0.910 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.804 -5.501 -0.852 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.234 -4.771 -1.618 1.00 0.00 H new ATOM 0 HG23 THR A 20 14.343 -3.877 -0.363 1.00 0.00 H new ATOM 299 N PRO A 21 13.313 -2.469 -5.127 1.00 0.00 N ATOM 300 CA PRO A 21 12.531 -2.015 -6.281 1.00 0.00 C ATOM 301 C PRO A 21 11.117 -2.585 -6.283 1.00 0.00 C ATOM 302 O PRO A 21 10.282 -2.195 -7.100 1.00 0.00 O ATOM 303 CB PRO A 21 13.324 -2.546 -7.477 1.00 0.00 C ATOM 304 CG PRO A 21 14.067 -3.723 -6.947 1.00 0.00 C ATOM 305 CD PRO A 21 14.386 -3.399 -5.513 1.00 0.00 C ATOM 0 HA PRO A 21 12.401 -0.933 -6.285 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.663 -2.831 -8.295 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.006 -1.790 -7.867 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.465 -4.629 -7.018 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.978 -3.900 -7.519 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.386 -4.293 -4.890 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.370 -2.941 -5.414 1.00 0.00 H new ATOM 313 N ASP A 22 10.854 -3.508 -5.365 1.00 0.00 N ATOM 314 CA ASP A 22 9.540 -4.131 -5.260 1.00 0.00 C ATOM 315 C ASP A 22 8.645 -3.354 -4.300 1.00 0.00 C ATOM 316 O ASP A 22 7.420 -3.436 -4.375 1.00 0.00 O ATOM 317 CB ASP A 22 9.675 -5.581 -4.791 1.00 0.00 C ATOM 318 CG ASP A 22 8.565 -6.466 -5.323 1.00 0.00 C ATOM 319 OD1 ASP A 22 8.055 -6.181 -6.427 1.00 0.00 O ATOM 320 OD2 ASP A 22 8.208 -7.446 -4.636 1.00 0.00 O ATOM 0 H ASP A 22 11.534 -3.842 -4.682 1.00 0.00 H new ATOM 0 HA ASP A 22 9.080 -4.118 -6.248 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.638 -5.976 -5.114 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.668 -5.610 -3.701 1.00 0.00 H new ATOM 325 N GLU A 23 9.267 -2.601 -3.398 1.00 0.00 N ATOM 326 CA GLU A 23 8.526 -1.811 -2.422 1.00 0.00 C ATOM 327 C GLU A 23 7.990 -0.529 -3.053 1.00 0.00 C ATOM 328 O GLU A 23 8.471 -0.090 -4.099 1.00 0.00 O ATOM 329 CB GLU A 23 9.418 -1.469 -1.226 1.00 0.00 C ATOM 330 CG GLU A 23 9.677 -2.647 -0.303 1.00 0.00 C ATOM 331 CD GLU A 23 11.011 -2.547 0.411 1.00 0.00 C ATOM 332 OE1 GLU A 23 11.442 -1.413 0.707 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.623 -3.603 0.675 1.00 0.00 O ATOM 0 H GLU A 23 10.281 -2.522 -3.323 1.00 0.00 H new ATOM 0 HA GLU A 23 7.681 -2.407 -2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.372 -1.089 -1.592 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.953 -0.666 -0.654 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.878 -2.708 0.436 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.647 -3.570 -0.881 1.00 0.00 H new ATOM 340 N LEU A 24 6.991 0.067 -2.411 1.00 0.00 N ATOM 341 CA LEU A 24 6.388 1.298 -2.909 1.00 0.00 C ATOM 342 C LEU A 24 6.759 2.483 -2.024 1.00 0.00 C ATOM 343 O LEU A 24 6.585 2.439 -0.806 1.00 0.00 O ATOM 344 CB LEU A 24 4.867 1.153 -2.976 1.00 0.00 C ATOM 345 CG LEU A 24 4.085 2.427 -3.300 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.056 2.668 -4.802 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.671 2.340 -2.745 1.00 0.00 C ATOM 0 H LEU A 24 6.582 -0.282 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 24 6.774 1.483 -3.912 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.626 0.402 -3.728 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.516 0.769 -2.018 1.00 0.00 H new ATOM 0 HG LEU A 24 4.589 3.270 -2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.495 3.579 -5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.075 2.775 -5.173 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.576 1.823 -5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.129 3.255 -2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.158 1.487 -3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.712 2.216 -1.663 1.00 0.00 H new ATOM 359 N TYR A 25 7.269 3.541 -2.643 1.00 0.00 N ATOM 360 CA TYR A 25 7.665 4.739 -1.912 1.00 0.00 C ATOM 361 C TYR A 25 6.466 5.651 -1.669 1.00 0.00 C ATOM 362 O TYR A 25 5.759 6.028 -2.604 1.00 0.00 O ATOM 363 CB TYR A 25 8.749 5.497 -2.680 1.00 0.00 C ATOM 364 CG TYR A 25 8.839 6.961 -2.315 1.00 0.00 C ATOM 365 CD1 TYR A 25 8.016 7.901 -2.923 1.00 0.00 C ATOM 366 CD2 TYR A 25 9.746 7.405 -1.360 1.00 0.00 C ATOM 367 CE1 TYR A 25 8.095 9.240 -2.593 1.00 0.00 C ATOM 368 CE2 TYR A 25 9.831 8.742 -1.023 1.00 0.00 C ATOM 369 CZ TYR A 25 9.003 9.655 -1.642 1.00 0.00 C ATOM 370 OH TYR A 25 9.084 10.988 -1.309 1.00 0.00 O ATOM 0 H TYR A 25 7.418 3.594 -3.651 1.00 0.00 H new ATOM 0 HA TYR A 25 8.064 4.428 -0.946 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.713 5.025 -2.492 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.554 5.409 -3.749 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.302 7.579 -3.667 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.395 6.693 -0.873 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.449 9.958 -3.077 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.542 9.070 -0.279 1.00 0.00 H new ATOM 0 HH TYR A 25 9.772 11.113 -0.623 1.00 0.00 H new ATOM 380 N PHE A 26 6.243 6.002 -0.407 1.00 0.00 N ATOM 381 CA PHE A 26 5.130 6.869 -0.040 1.00 0.00 C ATOM 382 C PHE A 26 5.557 7.883 1.018 1.00 0.00 C ATOM 383 O PHE A 26 6.552 7.687 1.714 1.00 0.00 O ATOM 384 CB PHE A 26 3.957 6.036 0.480 1.00 0.00 C ATOM 385 CG PHE A 26 4.353 5.021 1.513 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.819 3.772 1.134 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.261 5.315 2.864 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.185 2.835 2.083 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.626 4.383 3.817 1.00 0.00 C ATOM 390 CZ PHE A 26 5.088 3.141 3.426 1.00 0.00 C ATOM 0 H PHE A 26 6.819 5.699 0.379 1.00 0.00 H new ATOM 0 HA PHE A 26 4.815 7.411 -0.932 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.209 6.704 0.907 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.486 5.524 -0.359 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.897 3.528 0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.900 6.284 3.176 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.546 1.865 1.774 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.550 4.625 4.867 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.373 2.411 4.169 1.00 0.00 H new ATOM 400 N GLU A 27 4.795 8.967 1.131 1.00 0.00 N ATOM 401 CA GLU A 27 5.095 10.012 2.102 1.00 0.00 C ATOM 402 C GLU A 27 3.997 10.106 3.157 1.00 0.00 C ATOM 403 O GLU A 27 2.838 9.788 2.891 1.00 0.00 O ATOM 404 CB GLU A 27 5.259 11.361 1.399 1.00 0.00 C ATOM 405 CG GLU A 27 6.539 11.473 0.588 1.00 0.00 C ATOM 406 CD GLU A 27 6.679 12.819 -0.098 1.00 0.00 C ATOM 407 OE1 GLU A 27 7.160 13.769 0.553 1.00 0.00 O ATOM 408 OE2 GLU A 27 6.307 12.920 -1.285 1.00 0.00 O ATOM 0 H GLU A 27 3.967 9.144 0.563 1.00 0.00 H new ATOM 0 HA GLU A 27 6.030 9.753 2.598 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.406 11.524 0.740 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.241 12.155 2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.395 11.313 1.243 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.560 10.683 -0.163 1.00 0.00 H new ATOM 415 N GLU A 28 4.370 10.545 4.355 1.00 0.00 N ATOM 416 CA GLU A 28 3.417 10.679 5.450 1.00 0.00 C ATOM 417 C GLU A 28 2.105 11.284 4.959 1.00 0.00 C ATOM 418 O GLU A 28 2.091 12.091 4.031 1.00 0.00 O ATOM 419 CB GLU A 28 4.006 11.546 6.565 1.00 0.00 C ATOM 420 CG GLU A 28 3.138 11.609 7.811 1.00 0.00 C ATOM 421 CD GLU A 28 2.082 12.694 7.732 1.00 0.00 C ATOM 422 OE1 GLU A 28 2.432 13.836 7.369 1.00 0.00 O ATOM 423 OE2 GLU A 28 0.906 12.401 8.033 1.00 0.00 O ATOM 0 H GLU A 28 5.325 10.814 4.592 1.00 0.00 H new ATOM 0 HA GLU A 28 3.213 9.683 5.844 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.988 11.157 6.836 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.157 12.557 6.186 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.652 10.645 7.960 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.770 11.785 8.681 1.00 0.00 H new ATOM 430 N GLY A 29 1.004 10.887 5.589 1.00 0.00 N ATOM 431 CA GLY A 29 -0.297 11.399 5.203 1.00 0.00 C ATOM 432 C GLY A 29 -0.638 11.086 3.759 1.00 0.00 C ATOM 433 O GLY A 29 -0.979 11.982 2.986 1.00 0.00 O ATOM 0 H GLY A 29 0.990 10.220 6.360 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.060 10.972 5.854 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.318 12.479 5.352 1.00 0.00 H new ATOM 437 N ASP A 30 -0.544 9.813 3.394 1.00 0.00 N ATOM 438 CA ASP A 30 -0.845 9.383 2.033 1.00 0.00 C ATOM 439 C ASP A 30 -1.787 8.184 2.037 1.00 0.00 C ATOM 440 O ASP A 30 -1.560 7.206 2.749 1.00 0.00 O ATOM 441 CB ASP A 30 0.445 9.031 1.290 1.00 0.00 C ATOM 442 CG ASP A 30 1.098 10.244 0.656 1.00 0.00 C ATOM 443 OD1 ASP A 30 1.021 11.339 1.251 1.00 0.00 O ATOM 444 OD2 ASP A 30 1.686 10.098 -0.436 1.00 0.00 O ATOM 0 H ASP A 30 -0.262 9.060 4.021 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.339 10.208 1.519 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.145 8.566 1.984 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.226 8.294 0.517 1.00 0.00 H new ATOM 449 N ILE A 31 -2.846 8.268 1.238 1.00 0.00 N ATOM 450 CA ILE A 31 -3.823 7.190 1.150 1.00 0.00 C ATOM 451 C ILE A 31 -3.254 5.993 0.396 1.00 0.00 C ATOM 452 O ILE A 31 -2.733 6.134 -0.711 1.00 0.00 O ATOM 453 CB ILE A 31 -5.114 7.655 0.451 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.741 8.823 1.216 1.00 0.00 C ATOM 455 CG2 ILE A 31 -6.098 6.502 0.333 1.00 0.00 C ATOM 456 CD1 ILE A 31 -5.982 8.526 2.680 1.00 0.00 C ATOM 0 H ILE A 31 -3.049 9.071 0.643 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.059 6.895 2.172 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.863 7.996 -0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -5.090 9.693 1.132 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.688 9.088 0.746 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -7.005 6.847 -0.163 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.649 5.698 -0.250 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.347 6.133 1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.428 9.397 3.159 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.658 7.676 2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.034 8.291 3.164 1.00 0.00 H new ATOM 468 N ILE A 32 -3.358 4.815 1.002 1.00 0.00 N ATOM 469 CA ILE A 32 -2.856 3.592 0.387 1.00 0.00 C ATOM 470 C ILE A 32 -3.951 2.535 0.292 1.00 0.00 C ATOM 471 O ILE A 32 -4.791 2.415 1.184 1.00 0.00 O ATOM 472 CB ILE A 32 -1.666 3.013 1.174 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.550 4.054 1.293 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.151 1.750 0.502 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.423 3.771 2.416 1.00 0.00 C ATOM 0 H ILE A 32 -3.785 4.681 1.918 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.522 3.858 -0.616 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.004 2.755 2.178 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.003 4.097 0.351 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.996 5.037 1.448 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.310 1.353 1.070 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.947 1.007 0.465 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.826 1.984 -0.512 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.186 4.549 2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.112 3.757 3.366 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.897 2.803 2.252 1.00 0.00 H new ATOM 487 N TYR A 33 -3.935 1.770 -0.794 1.00 0.00 N ATOM 488 CA TYR A 33 -4.927 0.723 -1.006 1.00 0.00 C ATOM 489 C TYR A 33 -4.317 -0.658 -0.786 1.00 0.00 C ATOM 490 O TYR A 33 -3.421 -1.077 -1.520 1.00 0.00 O ATOM 491 CB TYR A 33 -5.505 0.818 -2.418 1.00 0.00 C ATOM 492 CG TYR A 33 -6.728 1.703 -2.514 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.604 3.072 -2.715 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.006 1.169 -2.404 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.718 3.884 -2.802 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.126 1.974 -2.492 1.00 0.00 C ATOM 497 CZ TYR A 33 -8.977 3.331 -2.690 1.00 0.00 C ATOM 498 OH TYR A 33 -10.089 4.136 -2.778 1.00 0.00 O ATOM 0 H TYR A 33 -3.246 1.855 -1.541 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.729 0.866 -0.282 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.737 1.200 -3.091 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.763 -0.183 -2.764 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.620 3.509 -2.805 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.126 0.107 -2.247 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.604 4.947 -2.957 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.113 1.543 -2.406 1.00 0.00 H new ATOM 0 HH TYR A 33 -10.897 3.590 -2.680 1.00 0.00 H new ATOM 508 N ILE A 34 -4.808 -1.360 0.229 1.00 0.00 N ATOM 509 CA ILE A 34 -4.314 -2.694 0.546 1.00 0.00 C ATOM 510 C ILE A 34 -5.360 -3.758 0.230 1.00 0.00 C ATOM 511 O ILE A 34 -6.271 -4.003 1.022 1.00 0.00 O ATOM 512 CB ILE A 34 -3.912 -2.809 2.028 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.900 -1.720 2.391 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.340 -4.189 2.317 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.549 -1.909 1.737 1.00 0.00 C ATOM 0 H ILE A 34 -5.548 -1.027 0.847 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.433 -2.859 -0.074 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.802 -2.671 2.642 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.303 -0.750 2.101 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.771 -1.701 3.473 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.061 -4.254 3.369 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.090 -4.948 2.093 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.459 -4.355 1.697 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.882 -1.101 2.039 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.125 -2.864 2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.665 -1.898 0.653 1.00 0.00 H new ATOM 527 N THR A 35 -5.223 -4.389 -0.932 1.00 0.00 N ATOM 528 CA THR A 35 -6.155 -5.427 -1.353 1.00 0.00 C ATOM 529 C THR A 35 -5.623 -6.814 -1.014 1.00 0.00 C ATOM 530 O THR A 35 -6.388 -7.718 -0.679 1.00 0.00 O ATOM 531 CB THR A 35 -6.434 -5.352 -2.866 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.236 -5.630 -3.599 1.00 0.00 O ATOM 533 CG2 THR A 35 -6.963 -3.978 -3.251 1.00 0.00 C ATOM 0 H THR A 35 -4.475 -4.199 -1.599 1.00 0.00 H new ATOM 0 HA THR A 35 -7.085 -5.255 -0.811 1.00 0.00 H new ATOM 0 HB THR A 35 -7.191 -6.097 -3.111 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.422 -5.582 -4.560 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.153 -3.949 -4.324 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.890 -3.781 -2.713 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.225 -3.218 -2.992 1.00 0.00 H new ATOM 541 N ASP A 36 -4.307 -6.976 -1.103 1.00 0.00 N ATOM 542 CA ASP A 36 -3.672 -8.254 -0.804 1.00 0.00 C ATOM 543 C ASP A 36 -2.926 -8.192 0.526 1.00 0.00 C ATOM 544 O ASP A 36 -1.953 -7.451 0.669 1.00 0.00 O ATOM 545 CB ASP A 36 -2.708 -8.643 -1.926 1.00 0.00 C ATOM 546 CG ASP A 36 -2.151 -10.042 -1.750 1.00 0.00 C ATOM 547 OD1 ASP A 36 -2.953 -10.982 -1.563 1.00 0.00 O ATOM 548 OD2 ASP A 36 -0.913 -10.198 -1.801 1.00 0.00 O ATOM 0 H ASP A 36 -3.660 -6.238 -1.380 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.453 -9.011 -0.727 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.224 -8.578 -2.884 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.885 -7.929 -1.958 1.00 0.00 H new ATOM 553 N MET A 37 -3.389 -8.974 1.495 1.00 0.00 N ATOM 554 CA MET A 37 -2.765 -9.008 2.813 1.00 0.00 C ATOM 555 C MET A 37 -2.237 -10.403 3.129 1.00 0.00 C ATOM 556 O MET A 37 -2.064 -10.763 4.293 1.00 0.00 O ATOM 557 CB MET A 37 -3.766 -8.574 3.886 1.00 0.00 C ATOM 558 CG MET A 37 -3.979 -7.070 3.945 1.00 0.00 C ATOM 559 SD MET A 37 -5.427 -6.611 4.916 1.00 0.00 S ATOM 560 CE MET A 37 -5.126 -4.864 5.170 1.00 0.00 C ATOM 0 H MET A 37 -4.194 -9.593 1.393 1.00 0.00 H new ATOM 0 HA MET A 37 -1.925 -8.314 2.807 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.723 -9.061 3.697 1.00 0.00 H new ATOM 0 HB3 MET A 37 -3.418 -8.922 4.858 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.095 -6.598 4.373 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.088 -6.682 2.932 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.738 -4.506 5.998 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.073 -4.706 5.402 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.384 -4.315 4.264 1.00 0.00 H new ATOM 570 N SER A 38 -1.982 -11.185 2.085 1.00 0.00 N ATOM 571 CA SER A 38 -1.477 -12.543 2.251 1.00 0.00 C ATOM 572 C SER A 38 -0.466 -12.611 3.392 1.00 0.00 C ATOM 573 O SER A 38 -0.581 -13.446 4.289 1.00 0.00 O ATOM 574 CB SER A 38 -0.833 -13.033 0.954 1.00 0.00 C ATOM 575 OG SER A 38 -1.813 -13.495 0.040 1.00 0.00 O ATOM 0 H SER A 38 -2.117 -10.901 1.115 1.00 0.00 H new ATOM 0 HA SER A 38 -2.320 -13.190 2.496 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.261 -12.224 0.500 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.130 -13.836 1.174 1.00 0.00 H new ATOM 0 HG SER A 38 -2.177 -12.736 -0.461 1.00 0.00 H new ATOM 581 N ASP A 39 0.523 -11.725 3.350 1.00 0.00 N ATOM 582 CA ASP A 39 1.555 -11.682 4.380 1.00 0.00 C ATOM 583 C ASP A 39 1.197 -10.672 5.465 1.00 0.00 C ATOM 584 O ASP A 39 0.156 -10.016 5.401 1.00 0.00 O ATOM 585 CB ASP A 39 2.908 -11.327 3.761 1.00 0.00 C ATOM 586 CG ASP A 39 3.255 -12.212 2.581 1.00 0.00 C ATOM 587 OD1 ASP A 39 2.478 -12.229 1.603 1.00 0.00 O ATOM 588 OD2 ASP A 39 4.303 -12.890 2.635 1.00 0.00 O ATOM 0 H ASP A 39 0.632 -11.027 2.614 1.00 0.00 H new ATOM 0 HA ASP A 39 1.621 -12.670 4.836 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.895 -10.286 3.439 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.686 -11.416 4.519 1.00 0.00 H new ATOM 593 N THR A 40 2.066 -10.551 6.464 1.00 0.00 N ATOM 594 CA THR A 40 1.842 -9.623 7.565 1.00 0.00 C ATOM 595 C THR A 40 2.952 -8.582 7.642 1.00 0.00 C ATOM 596 O THR A 40 2.728 -7.452 8.075 1.00 0.00 O ATOM 597 CB THR A 40 1.752 -10.362 8.913 1.00 0.00 C ATOM 598 OG1 THR A 40 0.609 -11.225 8.924 1.00 0.00 O ATOM 599 CG2 THR A 40 1.659 -9.375 10.067 1.00 0.00 C ATOM 0 H THR A 40 2.932 -11.085 6.533 1.00 0.00 H new ATOM 0 HA THR A 40 0.893 -9.124 7.369 1.00 0.00 H new ATOM 0 HB THR A 40 2.657 -10.957 9.036 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.560 -11.692 9.784 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.596 -9.921 11.008 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.544 -8.739 10.074 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.769 -8.757 9.946 1.00 0.00 H new ATOM 607 N ASN A 41 4.151 -8.969 7.218 1.00 0.00 N ATOM 608 CA ASN A 41 5.297 -8.068 7.239 1.00 0.00 C ATOM 609 C ASN A 41 5.322 -7.191 5.992 1.00 0.00 C ATOM 610 O ASN A 41 5.597 -5.993 6.069 1.00 0.00 O ATOM 611 CB ASN A 41 6.598 -8.867 7.341 1.00 0.00 C ATOM 612 CG ASN A 41 6.671 -9.696 8.609 1.00 0.00 C ATOM 613 OD1 ASN A 41 5.907 -9.479 9.550 1.00 0.00 O ATOM 614 ND2 ASN A 41 7.593 -10.651 8.639 1.00 0.00 N ATOM 0 H ASN A 41 4.354 -9.901 6.856 1.00 0.00 H new ATOM 0 HA ASN A 41 5.205 -7.423 8.113 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.686 -9.524 6.476 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.445 -8.182 7.309 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.690 -11.241 9.466 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.205 -10.795 7.835 1.00 0.00 H new ATOM 621 N TRP A 42 5.033 -7.794 4.845 1.00 0.00 N ATOM 622 CA TRP A 42 5.022 -7.067 3.580 1.00 0.00 C ATOM 623 C TRP A 42 3.643 -7.126 2.932 1.00 0.00 C ATOM 624 O TRP A 42 3.160 -8.200 2.574 1.00 0.00 O ATOM 625 CB TRP A 42 6.072 -7.643 2.628 1.00 0.00 C ATOM 626 CG TRP A 42 7.466 -7.188 2.938 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.514 -7.970 3.334 1.00 0.00 C ATOM 628 CD2 TRP A 42 7.964 -5.847 2.878 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.632 -7.195 3.524 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.322 -5.890 3.250 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.395 -4.615 2.544 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.116 -4.747 3.299 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.185 -3.482 2.593 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.533 -3.554 2.967 1.00 0.00 C ATOM 0 H TRP A 42 4.803 -8.784 4.764 1.00 0.00 H new ATOM 0 HA TRP A 42 5.262 -6.024 3.786 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.034 -8.731 2.672 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.822 -7.356 1.606 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.470 -9.040 3.477 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.546 -7.537 3.821 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.357 -4.549 2.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.155 -4.800 3.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.755 -2.524 2.338 1.00 0.00 H new ATOM 0 HH2 TRP A 42 10.124 -2.650 2.994 1.00 0.00 H new ATOM 645 N TRP A 43 3.015 -5.965 2.782 1.00 0.00 N ATOM 646 CA TRP A 43 1.691 -5.885 2.175 1.00 0.00 C ATOM 647 C TRP A 43 1.778 -5.360 0.746 1.00 0.00 C ATOM 648 O TRP A 43 2.735 -4.676 0.383 1.00 0.00 O ATOM 649 CB TRP A 43 0.780 -4.983 3.009 1.00 0.00 C ATOM 650 CG TRP A 43 0.261 -5.646 4.249 1.00 0.00 C ATOM 651 CD1 TRP A 43 0.306 -6.978 4.546 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.382 -5.007 5.357 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.271 -7.206 5.772 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.699 -6.012 6.291 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.718 -3.683 5.653 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.337 -5.734 7.497 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.351 -3.408 6.850 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.655 -4.429 7.760 1.00 0.00 C ATOM 0 H TRP A 43 3.401 -5.067 3.072 1.00 0.00 H new ATOM 0 HA TRP A 43 1.269 -6.890 2.147 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.329 -4.084 3.289 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.063 -4.664 2.396 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.732 -7.740 3.911 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.365 -8.116 6.223 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.487 -2.889 4.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.572 -6.520 8.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.616 -2.388 7.088 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.150 -4.181 8.687 1.00 0.00 H new ATOM 669 N LYS A 44 0.774 -5.684 -0.061 1.00 0.00 N ATOM 670 CA LYS A 44 0.735 -5.244 -1.450 1.00 0.00 C ATOM 671 C LYS A 44 -0.403 -4.254 -1.676 1.00 0.00 C ATOM 672 O LYS A 44 -1.576 -4.622 -1.641 1.00 0.00 O ATOM 673 CB LYS A 44 0.571 -6.447 -2.383 1.00 0.00 C ATOM 674 CG LYS A 44 1.213 -6.251 -3.746 1.00 0.00 C ATOM 675 CD LYS A 44 1.648 -7.574 -4.352 1.00 0.00 C ATOM 676 CE LYS A 44 0.508 -8.246 -5.102 1.00 0.00 C ATOM 677 NZ LYS A 44 0.210 -7.559 -6.389 1.00 0.00 N ATOM 0 H LYS A 44 -0.025 -6.251 0.224 1.00 0.00 H new ATOM 0 HA LYS A 44 1.678 -4.744 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.007 -7.326 -1.908 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.491 -6.650 -2.517 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.507 -5.758 -4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.076 -5.592 -3.651 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.483 -7.407 -5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.006 -8.236 -3.564 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.765 -9.287 -5.297 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.385 -8.250 -4.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.382 -8.175 -6.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.297 -6.671 -6.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.100 -7.351 -6.885 1.00 0.00 H new ATOM 691 N GLY A 45 -0.047 -2.994 -1.909 1.00 0.00 N ATOM 692 CA GLY A 45 -1.050 -1.970 -2.138 1.00 0.00 C ATOM 693 C GLY A 45 -0.597 -0.930 -3.143 1.00 0.00 C ATOM 694 O GLY A 45 0.578 -0.876 -3.507 1.00 0.00 O ATOM 0 H GLY A 45 0.918 -2.664 -1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.968 -2.438 -2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.286 -1.480 -1.194 1.00 0.00 H new ATOM 698 N THR A 46 -1.532 -0.100 -3.596 1.00 0.00 N ATOM 699 CA THR A 46 -1.224 0.942 -4.567 1.00 0.00 C ATOM 700 C THR A 46 -1.539 2.325 -4.009 1.00 0.00 C ATOM 701 O THR A 46 -2.656 2.583 -3.560 1.00 0.00 O ATOM 702 CB THR A 46 -2.008 0.738 -5.877 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.368 -0.259 -6.681 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.105 2.041 -6.658 1.00 0.00 C ATOM 0 H THR A 46 -2.509 -0.130 -3.305 1.00 0.00 H new ATOM 0 HA THR A 46 -0.157 0.873 -4.776 1.00 0.00 H new ATOM 0 HB THR A 46 -3.016 0.408 -5.624 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.527 0.097 -7.035 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.663 1.872 -7.579 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.619 2.789 -6.055 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.103 2.395 -6.900 1.00 0.00 H new ATOM 712 N SER A 47 -0.549 3.211 -4.040 1.00 0.00 N ATOM 713 CA SER A 47 -0.720 4.567 -3.534 1.00 0.00 C ATOM 714 C SER A 47 -0.693 5.580 -4.675 1.00 0.00 C ATOM 715 O SER A 47 -1.732 6.090 -5.094 1.00 0.00 O ATOM 716 CB SER A 47 0.374 4.897 -2.517 1.00 0.00 C ATOM 717 OG SER A 47 0.403 6.285 -2.232 1.00 0.00 O ATOM 0 H SER A 47 0.381 3.014 -4.411 1.00 0.00 H new ATOM 0 HA SER A 47 -1.691 4.625 -3.043 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.201 4.337 -1.598 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.343 4.582 -2.905 1.00 0.00 H new ATOM 0 HG SER A 47 1.109 6.470 -1.578 1.00 0.00 H new ATOM 723 N LYS A 48 0.505 5.868 -5.174 1.00 0.00 N ATOM 724 CA LYS A 48 0.671 6.818 -6.267 1.00 0.00 C ATOM 725 C LYS A 48 0.825 6.093 -7.600 1.00 0.00 C ATOM 726 O LYS A 48 1.911 5.629 -7.943 1.00 0.00 O ATOM 727 CB LYS A 48 1.889 7.709 -6.014 1.00 0.00 C ATOM 728 CG LYS A 48 1.904 8.973 -6.857 1.00 0.00 C ATOM 729 CD LYS A 48 2.535 8.729 -8.217 1.00 0.00 C ATOM 730 CE LYS A 48 2.386 9.939 -9.126 1.00 0.00 C ATOM 731 NZ LYS A 48 1.031 10.008 -9.741 1.00 0.00 N ATOM 0 H LYS A 48 1.376 5.456 -4.838 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.223 7.440 -6.314 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.914 7.985 -4.960 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.795 7.137 -6.215 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.885 9.336 -6.988 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.456 9.754 -6.334 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.592 8.495 -8.092 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.069 7.862 -8.685 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.572 10.848 -8.554 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.140 9.898 -9.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.970 10.846 -10.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.863 9.152 -10.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.313 10.073 -8.992 1.00 0.00 H new ATOM 745 N GLY A 49 -0.270 6.001 -8.348 1.00 0.00 N ATOM 746 CA GLY A 49 -0.234 5.332 -9.636 1.00 0.00 C ATOM 747 C GLY A 49 0.831 4.255 -9.700 1.00 0.00 C ATOM 748 O GLY A 49 1.527 4.121 -10.706 1.00 0.00 O ATOM 0 H GLY A 49 -1.181 6.377 -8.086 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.208 4.888 -9.839 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.050 6.068 -10.419 1.00 0.00 H new ATOM 752 N ARG A 50 0.959 3.486 -8.624 1.00 0.00 N ATOM 753 CA ARG A 50 1.948 2.418 -8.561 1.00 0.00 C ATOM 754 C ARG A 50 1.436 1.250 -7.722 1.00 0.00 C ATOM 755 O ARG A 50 0.432 1.370 -7.019 1.00 0.00 O ATOM 756 CB ARG A 50 3.261 2.943 -7.975 1.00 0.00 C ATOM 757 CG ARG A 50 4.054 3.809 -8.940 1.00 0.00 C ATOM 758 CD ARG A 50 4.992 4.750 -8.200 1.00 0.00 C ATOM 759 NE ARG A 50 5.950 5.387 -9.100 1.00 0.00 N ATOM 760 CZ ARG A 50 6.959 4.742 -9.674 1.00 0.00 C ATOM 761 NH1 ARG A 50 7.141 3.449 -9.444 1.00 0.00 N ATOM 762 NH2 ARG A 50 7.790 5.390 -10.481 1.00 0.00 N ATOM 0 H ARG A 50 0.389 3.583 -7.783 1.00 0.00 H new ATOM 0 HA ARG A 50 2.127 2.063 -9.576 1.00 0.00 H new ATOM 0 HB2 ARG A 50 3.043 3.520 -7.077 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.877 2.097 -7.669 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.630 3.173 -9.612 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.369 4.388 -9.559 1.00 0.00 H new ATOM 0 HD2 ARG A 50 4.409 5.517 -7.690 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.530 4.195 -7.431 1.00 0.00 H new ATOM 0 HE ARG A 50 5.838 6.381 -9.298 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.505 2.947 -8.825 1.00 0.00 H new ATOM 0 HH12 ARG A 50 7.917 2.957 -9.886 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.654 6.385 -10.661 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.565 4.893 -10.921 1.00 0.00 H new ATOM 776 N THR A 51 2.131 0.120 -7.802 1.00 0.00 N ATOM 777 CA THR A 51 1.747 -1.069 -7.053 1.00 0.00 C ATOM 778 C THR A 51 2.972 -1.847 -6.589 1.00 0.00 C ATOM 779 O THR A 51 3.647 -2.496 -7.388 1.00 0.00 O ATOM 780 CB THR A 51 0.851 -1.998 -7.895 1.00 0.00 C ATOM 781 OG1 THR A 51 -0.048 -1.220 -8.693 1.00 0.00 O ATOM 782 CG2 THR A 51 0.058 -2.940 -7.002 1.00 0.00 C ATOM 0 H THR A 51 2.964 0.004 -8.379 1.00 0.00 H new ATOM 0 HA THR A 51 1.187 -0.727 -6.183 1.00 0.00 H new ATOM 0 HB THR A 51 1.492 -2.593 -8.546 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.856 -1.020 -8.175 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.567 -3.586 -7.619 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.745 -3.551 -6.417 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.573 -2.359 -6.330 1.00 0.00 H new ATOM 790 N GLY A 52 3.256 -1.778 -5.292 1.00 0.00 N ATOM 791 CA GLY A 52 4.400 -2.482 -4.744 1.00 0.00 C ATOM 792 C GLY A 52 4.197 -2.882 -3.296 1.00 0.00 C ATOM 793 O GLY A 52 3.100 -2.741 -2.754 1.00 0.00 O ATOM 0 H GLY A 52 2.714 -1.247 -4.611 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.593 -3.374 -5.340 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.284 -1.849 -4.822 1.00 0.00 H new ATOM 797 N LEU A 53 5.255 -3.384 -2.669 1.00 0.00 N ATOM 798 CA LEU A 53 5.187 -3.807 -1.274 1.00 0.00 C ATOM 799 C LEU A 53 5.130 -2.602 -0.341 1.00 0.00 C ATOM 800 O LEU A 53 5.663 -1.537 -0.654 1.00 0.00 O ATOM 801 CB LEU A 53 6.395 -4.679 -0.927 1.00 0.00 C ATOM 802 CG LEU A 53 6.332 -6.132 -1.399 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.611 -6.869 -1.031 1.00 0.00 C ATOM 804 CD2 LEU A 53 5.120 -6.834 -0.804 1.00 0.00 C ATOM 0 H LEU A 53 6.169 -3.508 -3.104 1.00 0.00 H new ATOM 0 HA LEU A 53 4.275 -4.389 -1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.285 -4.218 -1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.522 -4.675 0.156 1.00 0.00 H new ATOM 0 HG LEU A 53 6.233 -6.137 -2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.548 -7.901 -1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.462 -6.380 -1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.741 -6.854 0.051 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.091 -7.867 -1.151 1.00 0.00 H new ATOM 0 HD22 LEU A 53 5.188 -6.818 0.284 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.211 -6.320 -1.118 1.00 0.00 H new ATOM 816 N ILE A 54 4.483 -2.778 0.805 1.00 0.00 N ATOM 817 CA ILE A 54 4.360 -1.706 1.785 1.00 0.00 C ATOM 818 C ILE A 54 4.479 -2.244 3.207 1.00 0.00 C ATOM 819 O ILE A 54 3.859 -3.242 3.574 1.00 0.00 O ATOM 820 CB ILE A 54 3.019 -0.963 1.641 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.716 -0.695 0.165 1.00 0.00 C ATOM 822 CG2 ILE A 54 3.048 0.340 2.426 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.279 -0.298 -0.094 1.00 0.00 C ATOM 0 H ILE A 54 4.036 -3.653 1.078 1.00 0.00 H new ATOM 0 HA ILE A 54 5.176 -1.009 1.593 1.00 0.00 H new ATOM 0 HB ILE A 54 2.227 -1.592 2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.374 0.096 -0.195 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.947 -1.589 -0.413 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.093 0.853 2.314 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.224 0.126 3.480 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.848 0.976 2.047 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.136 -0.124 -1.160 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.616 -1.098 0.235 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.049 0.614 0.457 1.00 0.00 H new ATOM 835 N PRO A 55 5.295 -1.567 4.029 1.00 0.00 N ATOM 836 CA PRO A 55 5.513 -1.957 5.425 1.00 0.00 C ATOM 837 C PRO A 55 4.282 -1.721 6.293 1.00 0.00 C ATOM 838 O PRO A 55 3.779 -0.601 6.381 1.00 0.00 O ATOM 839 CB PRO A 55 6.663 -1.051 5.871 1.00 0.00 C ATOM 840 CG PRO A 55 6.574 0.140 4.980 1.00 0.00 C ATOM 841 CD PRO A 55 6.066 -0.368 3.660 1.00 0.00 C ATOM 0 HA PRO A 55 5.728 -3.021 5.521 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.562 -0.770 6.919 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.625 -1.552 5.767 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.900 0.889 5.396 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.548 0.616 4.866 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.442 0.372 3.158 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.884 -0.609 2.981 1.00 0.00 H new ATOM 849 N SER A 56 3.801 -2.783 6.932 1.00 0.00 N ATOM 850 CA SER A 56 2.625 -2.691 7.790 1.00 0.00 C ATOM 851 C SER A 56 2.967 -2.002 9.107 1.00 0.00 C ATOM 852 O SER A 56 2.130 -1.899 10.002 1.00 0.00 O ATOM 853 CB SER A 56 2.057 -4.085 8.063 1.00 0.00 C ATOM 854 OG SER A 56 2.672 -4.674 9.195 1.00 0.00 O ATOM 0 H SER A 56 4.207 -3.717 6.872 1.00 0.00 H new ATOM 0 HA SER A 56 1.873 -2.095 7.273 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.981 -4.017 8.224 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.210 -4.720 7.191 1.00 0.00 H new ATOM 0 HG SER A 56 2.792 -5.634 9.040 1.00 0.00 H new ATOM 860 N ASN A 57 4.206 -1.532 9.218 1.00 0.00 N ATOM 861 CA ASN A 57 4.660 -0.854 10.426 1.00 0.00 C ATOM 862 C ASN A 57 4.530 0.660 10.282 1.00 0.00 C ATOM 863 O ASN A 57 4.387 1.378 11.271 1.00 0.00 O ATOM 864 CB ASN A 57 6.113 -1.225 10.729 1.00 0.00 C ATOM 865 CG ASN A 57 6.519 -0.865 12.145 1.00 0.00 C ATOM 866 OD1 ASN A 57 7.225 0.119 12.369 1.00 0.00 O ATOM 867 ND2 ASN A 57 6.074 -1.662 13.109 1.00 0.00 N ATOM 0 H ASN A 57 4.912 -1.609 8.486 1.00 0.00 H new ATOM 0 HA ASN A 57 4.029 -1.178 11.253 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.251 -2.295 10.575 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.770 -0.714 10.025 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.315 -1.470 14.081 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.491 -2.467 12.877 1.00 0.00 H new ATOM 874 N TYR A 58 4.580 1.136 9.043 1.00 0.00 N ATOM 875 CA TYR A 58 4.469 2.564 8.768 1.00 0.00 C ATOM 876 C TYR A 58 3.009 2.976 8.607 1.00 0.00 C ATOM 877 O TYR A 58 2.616 4.077 8.993 1.00 0.00 O ATOM 878 CB TYR A 58 5.254 2.924 7.506 1.00 0.00 C ATOM 879 CG TYR A 58 6.705 3.260 7.770 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.658 2.257 7.898 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.122 4.579 7.891 1.00 0.00 C ATOM 882 CE1 TYR A 58 8.984 2.559 8.141 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.446 4.891 8.132 1.00 0.00 C ATOM 884 CZ TYR A 58 9.373 3.877 8.257 1.00 0.00 C ATOM 885 OH TYR A 58 10.693 4.182 8.497 1.00 0.00 O ATOM 0 H TYR A 58 4.697 0.554 8.213 1.00 0.00 H new ATOM 0 HA TYR A 58 4.889 3.105 9.616 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.205 2.089 6.807 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.775 3.775 7.021 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.357 1.224 7.806 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.398 5.375 7.795 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.712 1.767 8.240 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.753 5.922 8.222 1.00 0.00 H new ATOM 0 HH TYR A 58 10.800 5.155 8.550 1.00 0.00 H new ATOM 895 N VAL A 59 2.208 2.083 8.034 1.00 0.00 N ATOM 896 CA VAL A 59 0.791 2.351 7.823 1.00 0.00 C ATOM 897 C VAL A 59 -0.065 1.634 8.861 1.00 0.00 C ATOM 898 O VAL A 59 0.376 0.669 9.484 1.00 0.00 O ATOM 899 CB VAL A 59 0.341 1.917 6.415 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.315 2.425 5.363 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.207 0.403 6.342 1.00 0.00 C ATOM 0 H VAL A 59 2.517 1.167 7.708 1.00 0.00 H new ATOM 0 HA VAL A 59 0.655 3.428 7.925 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.636 2.356 6.213 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.981 2.109 4.375 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.356 3.514 5.401 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.307 2.017 5.558 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.112 0.114 5.341 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.169 -0.059 6.564 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.533 0.068 7.069 1.00 0.00 H new ATOM 911 N ALA A 60 -1.292 2.113 9.042 1.00 0.00 N ATOM 912 CA ALA A 60 -2.211 1.516 10.002 1.00 0.00 C ATOM 913 C ALA A 60 -3.656 1.646 9.533 1.00 0.00 C ATOM 914 O ALA A 60 -4.027 2.636 8.903 1.00 0.00 O ATOM 915 CB ALA A 60 -2.038 2.162 11.369 1.00 0.00 C ATOM 0 H ALA A 60 -1.672 2.913 8.536 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.976 0.454 10.081 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.731 1.707 12.077 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.015 2.013 11.715 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.244 3.230 11.296 1.00 0.00 H new ATOM 921 N GLU A 61 -4.466 0.639 9.843 1.00 0.00 N ATOM 922 CA GLU A 61 -5.871 0.641 9.451 1.00 0.00 C ATOM 923 C GLU A 61 -6.557 1.930 9.892 1.00 0.00 C ATOM 924 O GLU A 61 -6.778 2.151 11.083 1.00 0.00 O ATOM 925 CB GLU A 61 -6.593 -0.567 10.053 1.00 0.00 C ATOM 926 CG GLU A 61 -7.904 -0.899 9.360 1.00 0.00 C ATOM 927 CD GLU A 61 -8.847 -1.692 10.245 1.00 0.00 C ATOM 928 OE1 GLU A 61 -8.994 -1.328 11.430 1.00 0.00 O ATOM 929 OE2 GLU A 61 -9.437 -2.676 9.752 1.00 0.00 O ATOM 0 H GLU A 61 -4.174 -0.188 10.364 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.919 0.579 8.364 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -5.935 -1.435 10.003 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.788 -0.375 11.108 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.392 0.026 9.052 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.698 -1.468 8.453 1.00 0.00 H new