USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 305 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -177:sc= 0 (180deg=-0.0185) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00612 USER MOD Single : A 25 THR OG1 : rot -58:sc= 0.335 USER MOD Single : A 28 TYR OH : rot 0:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.0263 X(o=0.026,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.267 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot -127:sc= -1.75! USER MOD Single : A 42 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0278) USER MOD ----------------------------------------------------------------- ATOM 75 N VAL A 6 -2.174 -12.972 -0.715 1.00 0.00 N ATOM 76 CA VAL A 6 -1.200 -11.972 -0.215 1.00 0.00 C ATOM 77 C VAL A 6 -1.358 -10.656 -0.964 1.00 0.00 C ATOM 78 O VAL A 6 -1.529 -9.614 -0.336 1.00 0.00 O ATOM 79 CB VAL A 6 0.262 -12.443 -0.369 1.00 0.00 C ATOM 80 CG1 VAL A 6 1.308 -11.349 -0.098 1.00 0.00 C ATOM 81 CG2 VAL A 6 0.553 -13.594 0.593 1.00 0.00 C ATOM 0 HA VAL A 6 -1.413 -11.841 0.846 1.00 0.00 H new ATOM 0 HB VAL A 6 0.350 -12.746 -1.412 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.308 -11.762 -0.228 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.162 -10.525 -0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.196 -10.983 0.923 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.588 -13.916 0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.393 -13.260 1.618 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.114 -14.428 0.375 1.00 0.00 H new ATOM 91 N LYS A 7 -1.350 -10.710 -2.301 1.00 0.00 N ATOM 92 CA LYS A 7 -1.541 -9.532 -3.145 1.00 0.00 C ATOM 93 C LYS A 7 -2.846 -8.815 -2.758 1.00 0.00 C ATOM 94 O LYS A 7 -2.826 -7.631 -2.438 1.00 0.00 O ATOM 95 CB LYS A 7 -1.540 -9.948 -4.631 1.00 0.00 C ATOM 96 CG LYS A 7 -0.965 -8.867 -5.562 1.00 0.00 C ATOM 97 CD LYS A 7 -1.442 -9.070 -7.012 1.00 0.00 C ATOM 98 CE LYS A 7 -0.397 -8.615 -8.039 1.00 0.00 C ATOM 99 NZ LYS A 7 -0.909 -8.718 -9.423 1.00 0.00 N ATOM 0 H LYS A 7 -1.211 -11.574 -2.825 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.719 -8.833 -2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.959 -10.863 -4.745 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.560 -10.178 -4.938 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.270 -7.881 -5.211 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.124 -8.895 -5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.671 -10.124 -7.172 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.367 -8.515 -7.169 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.109 -7.584 -7.833 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.502 -9.223 -7.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.175 -8.402 -10.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.160 -9.706 -9.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.752 -8.118 -9.527 1.00 0.00 H new ATOM 113 N ASP A 8 -3.966 -9.546 -2.693 1.00 0.00 N ATOM 114 CA ASP A 8 -5.300 -9.016 -2.358 1.00 0.00 C ATOM 115 C ASP A 8 -5.384 -8.368 -0.962 1.00 0.00 C ATOM 116 O ASP A 8 -5.948 -7.287 -0.826 1.00 0.00 O ATOM 117 CB ASP A 8 -6.333 -10.145 -2.519 1.00 0.00 C ATOM 118 CG ASP A 8 -7.784 -9.624 -2.584 1.00 0.00 C ATOM 119 OD1 ASP A 8 -8.409 -9.427 -1.515 1.00 0.00 O ATOM 120 OD2 ASP A 8 -8.307 -9.431 -3.709 1.00 0.00 O ATOM 0 H ASP A 8 -3.973 -10.549 -2.876 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.516 -8.203 -3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.112 -10.706 -3.427 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.238 -10.839 -1.684 1.00 0.00 H new ATOM 125 N MET A 9 -4.776 -8.969 0.062 1.00 0.00 N ATOM 126 CA MET A 9 -4.708 -8.415 1.430 1.00 0.00 C ATOM 127 C MET A 9 -3.934 -7.081 1.503 1.00 0.00 C ATOM 128 O MET A 9 -4.388 -6.099 2.091 1.00 0.00 O ATOM 129 CB MET A 9 -4.031 -9.441 2.364 1.00 0.00 C ATOM 130 CG MET A 9 -4.761 -9.565 3.700 1.00 0.00 C ATOM 131 SD MET A 9 -3.854 -10.455 5.003 1.00 0.00 S ATOM 132 CE MET A 9 -3.572 -12.063 4.205 1.00 0.00 C ATOM 0 H MET A 9 -4.307 -9.870 -0.030 1.00 0.00 H new ATOM 0 HA MET A 9 -5.732 -8.214 1.744 1.00 0.00 H new ATOM 0 HB2 MET A 9 -4.003 -10.414 1.874 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.998 -9.144 2.541 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.994 -8.564 4.062 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.711 -10.072 3.530 1.00 0.00 H new ATOM 0 HE1 MET A 9 -3.073 -12.734 4.904 1.00 0.00 H new ATOM 0 HE2 MET A 9 -4.528 -12.495 3.908 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.946 -11.927 3.323 1.00 0.00 H new ATOM 142 N GLU A 10 -2.763 -7.067 0.864 1.00 0.00 N ATOM 143 CA GLU A 10 -1.884 -5.885 0.731 1.00 0.00 C ATOM 144 C GLU A 10 -2.553 -4.772 -0.095 1.00 0.00 C ATOM 145 O GLU A 10 -2.410 -3.585 0.200 1.00 0.00 O ATOM 146 CB GLU A 10 -0.535 -6.251 0.107 1.00 0.00 C ATOM 147 CG GLU A 10 0.264 -7.354 0.817 1.00 0.00 C ATOM 148 CD GLU A 10 1.252 -6.834 1.851 1.00 0.00 C ATOM 149 OE1 GLU A 10 0.807 -6.324 2.904 1.00 0.00 O ATOM 150 OE2 GLU A 10 2.472 -7.039 1.646 1.00 0.00 O ATOM 0 H GLU A 10 -2.382 -7.897 0.409 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.709 -5.513 1.740 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.707 -6.562 -0.923 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.080 -5.352 0.070 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.432 -8.036 1.305 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.807 -7.934 0.070 1.00 0.00 H new ATOM 157 N ILE A 11 -3.390 -5.150 -1.064 1.00 0.00 N ATOM 158 CA ILE A 11 -4.246 -4.232 -1.826 1.00 0.00 C ATOM 159 C ILE A 11 -5.391 -3.664 -0.955 1.00 0.00 C ATOM 160 O ILE A 11 -5.679 -2.468 -0.998 1.00 0.00 O ATOM 161 CB ILE A 11 -4.787 -4.934 -3.095 1.00 0.00 C ATOM 162 CG1 ILE A 11 -3.644 -5.171 -4.105 1.00 0.00 C ATOM 163 CG2 ILE A 11 -5.918 -4.128 -3.767 1.00 0.00 C ATOM 164 CD1 ILE A 11 -3.970 -6.281 -5.119 1.00 0.00 C ATOM 0 H ILE A 11 -3.495 -6.124 -1.348 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.640 -3.382 -2.139 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.203 -5.891 -2.781 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.439 -4.244 -4.640 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.735 -5.434 -3.564 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.266 -4.659 -4.653 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.745 -4.008 -3.067 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.543 -3.146 -4.056 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.132 -6.405 -5.805 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.147 -7.217 -4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.862 -6.008 -5.682 1.00 0.00 H new ATOM 176 N ALA A 12 -6.029 -4.477 -0.109 1.00 0.00 N ATOM 177 CA ALA A 12 -7.040 -4.010 0.849 1.00 0.00 C ATOM 178 C ALA A 12 -6.460 -2.985 1.851 1.00 0.00 C ATOM 179 O ALA A 12 -7.123 -2.012 2.215 1.00 0.00 O ATOM 180 CB ALA A 12 -7.658 -5.221 1.558 1.00 0.00 C ATOM 0 H ALA A 12 -5.860 -5.482 -0.067 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.823 -3.482 0.305 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.409 -4.881 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.126 -5.874 0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.879 -5.770 2.087 1.00 0.00 H new ATOM 186 N ARG A 13 -5.184 -3.148 2.226 1.00 0.00 N ATOM 187 CA ARG A 13 -4.415 -2.150 2.981 1.00 0.00 C ATOM 188 C ARG A 13 -4.349 -0.782 2.256 1.00 0.00 C ATOM 189 O ARG A 13 -4.478 0.263 2.895 1.00 0.00 O ATOM 190 CB ARG A 13 -2.994 -2.686 3.250 1.00 0.00 C ATOM 191 CG ARG A 13 -2.768 -3.201 4.677 1.00 0.00 C ATOM 192 CD ARG A 13 -3.453 -4.553 4.891 1.00 0.00 C ATOM 193 NE ARG A 13 -3.087 -5.143 6.188 1.00 0.00 N ATOM 194 CZ ARG A 13 -3.536 -6.288 6.674 1.00 0.00 C ATOM 195 NH1 ARG A 13 -4.466 -6.974 6.068 1.00 0.00 N ATOM 196 NH2 ARG A 13 -3.059 -6.771 7.787 1.00 0.00 N ATOM 0 H ARG A 13 -4.649 -3.989 2.010 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.931 -1.981 3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.785 -3.494 2.548 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.275 -1.892 3.046 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.699 -3.298 4.867 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.155 -2.477 5.394 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.534 -4.426 4.840 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.174 -5.235 4.088 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.427 -4.622 6.765 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.867 -6.630 5.195 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.792 -7.854 6.467 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.332 -6.265 8.292 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.413 -7.655 8.152 1.00 0.00 H new ATOM 210 N LEU A 14 -4.232 -0.775 0.921 1.00 0.00 N ATOM 211 CA LEU A 14 -4.305 0.452 0.101 1.00 0.00 C ATOM 212 C LEU A 14 -5.621 1.210 0.268 1.00 0.00 C ATOM 213 O LEU A 14 -5.622 2.423 0.476 1.00 0.00 O ATOM 214 CB LEU A 14 -4.120 0.159 -1.403 1.00 0.00 C ATOM 215 CG LEU A 14 -2.948 -0.761 -1.725 1.00 0.00 C ATOM 216 CD1 LEU A 14 -2.944 -1.144 -3.194 1.00 0.00 C ATOM 217 CD2 LEU A 14 -1.625 -0.120 -1.352 1.00 0.00 C ATOM 0 H LEU A 14 -4.083 -1.622 0.373 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.487 1.072 0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.035 -0.290 -1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.981 1.103 -1.930 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.072 -1.665 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.098 -1.800 -3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.872 -1.662 -3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.860 -0.245 -3.804 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.809 -0.801 -1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.500 0.808 -1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.613 0.095 -0.283 1.00 0.00 H new ATOM 229 N MET A 15 -6.746 0.500 0.214 1.00 0.00 N ATOM 230 CA MET A 15 -8.082 1.071 0.427 1.00 0.00 C ATOM 231 C MET A 15 -8.259 1.704 1.826 1.00 0.00 C ATOM 232 O MET A 15 -8.933 2.727 1.951 1.00 0.00 O ATOM 233 CB MET A 15 -9.116 -0.059 0.233 1.00 0.00 C ATOM 234 CG MET A 15 -10.244 0.309 -0.729 1.00 0.00 C ATOM 235 SD MET A 15 -11.360 -1.084 -1.062 1.00 0.00 S ATOM 236 CE MET A 15 -12.717 -0.211 -1.882 1.00 0.00 C ATOM 0 H MET A 15 -6.760 -0.501 0.019 1.00 0.00 H new ATOM 0 HA MET A 15 -8.224 1.877 -0.292 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.606 -0.948 -0.139 1.00 0.00 H new ATOM 0 HB3 MET A 15 -9.544 -0.319 1.201 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.817 1.137 -0.311 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.816 0.659 -1.668 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.495 -0.923 -2.156 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.131 0.536 -1.205 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.343 0.281 -2.780 1.00 0.00 H new ATOM 246 N SER A 16 -7.631 1.144 2.871 1.00 0.00 N ATOM 247 CA SER A 16 -7.638 1.729 4.225 1.00 0.00 C ATOM 248 C SER A 16 -6.921 3.092 4.316 1.00 0.00 C ATOM 249 O SER A 16 -7.390 3.981 5.031 1.00 0.00 O ATOM 250 CB SER A 16 -7.007 0.768 5.247 1.00 0.00 C ATOM 251 OG SER A 16 -7.888 -0.301 5.552 1.00 0.00 O ATOM 0 H SER A 16 -7.104 0.273 2.804 1.00 0.00 H new ATOM 0 HA SER A 16 -8.690 1.894 4.458 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.073 0.372 4.850 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.760 1.312 6.159 1.00 0.00 H new ATOM 0 HG SER A 16 -7.464 -0.899 6.202 1.00 0.00 H new ATOM 257 N LEU A 17 -5.815 3.291 3.586 1.00 0.00 N ATOM 258 CA LEU A 17 -5.150 4.601 3.488 1.00 0.00 C ATOM 259 C LEU A 17 -5.843 5.576 2.504 1.00 0.00 C ATOM 260 O LEU A 17 -5.780 6.791 2.707 1.00 0.00 O ATOM 261 CB LEU A 17 -3.669 4.407 3.111 1.00 0.00 C ATOM 262 CG LEU A 17 -2.753 3.958 4.270 1.00 0.00 C ATOM 263 CD1 LEU A 17 -1.318 3.808 3.761 1.00 0.00 C ATOM 264 CD2 LEU A 17 -2.697 4.967 5.417 1.00 0.00 C ATOM 0 H LEU A 17 -5.357 2.554 3.049 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.225 5.067 4.470 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.607 3.668 2.312 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.287 5.345 2.708 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.172 3.021 4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.673 3.491 4.580 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.290 3.062 2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.968 4.764 3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.037 4.592 6.199 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.317 5.919 5.046 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.698 5.110 5.825 1.00 0.00 H new ATOM 276 N GLY A 18 -6.509 5.066 1.461 1.00 0.00 N ATOM 277 CA GLY A 18 -7.141 5.863 0.407 1.00 0.00 C ATOM 278 C GLY A 18 -6.246 5.905 -0.833 1.00 0.00 C ATOM 279 O GLY A 18 -5.335 6.733 -0.903 1.00 0.00 O ATOM 0 H GLY A 18 -6.625 4.062 1.325 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.111 5.436 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.324 6.876 0.767 1.00 0.00 H new ATOM 283 N LEU A 19 -6.515 5.011 -1.792 1.00 0.00 N ATOM 284 CA LEU A 19 -5.793 4.911 -3.074 1.00 0.00 C ATOM 285 C LEU A 19 -6.744 4.511 -4.243 1.00 0.00 C ATOM 286 O LEU A 19 -7.949 4.355 -4.031 1.00 0.00 O ATOM 287 CB LEU A 19 -4.616 3.933 -2.893 1.00 0.00 C ATOM 288 CG LEU A 19 -3.490 4.460 -1.980 1.00 0.00 C ATOM 289 CD1 LEU A 19 -2.402 3.419 -1.726 1.00 0.00 C ATOM 290 CD2 LEU A 19 -2.774 5.683 -2.562 1.00 0.00 C ATOM 0 H LEU A 19 -7.258 4.319 -1.699 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.395 5.886 -3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.995 2.998 -2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.196 3.702 -3.872 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.006 4.718 -1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.636 3.844 -1.078 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.840 2.545 -1.245 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.952 3.124 -2.674 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.993 6.008 -1.875 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.328 5.421 -3.521 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.491 6.491 -2.704 1.00 0.00 H new ATOM 302 N SER A 20 -6.227 4.383 -5.476 1.00 0.00 N ATOM 303 CA SER A 20 -6.951 3.896 -6.670 1.00 0.00 C ATOM 304 C SER A 20 -7.370 2.407 -6.556 1.00 0.00 C ATOM 305 O SER A 20 -7.331 1.824 -5.467 1.00 0.00 O ATOM 306 CB SER A 20 -6.070 4.064 -7.927 1.00 0.00 C ATOM 307 OG SER A 20 -5.344 5.286 -7.926 1.00 0.00 O ATOM 0 H SER A 20 -5.257 4.624 -5.680 1.00 0.00 H new ATOM 0 HA SER A 20 -7.858 4.495 -6.747 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.371 3.230 -7.990 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.699 4.020 -8.816 1.00 0.00 H new ATOM 0 HG SER A 20 -4.801 5.345 -8.740 1.00 0.00 H new ATOM 313 N ILE A 21 -7.708 1.738 -7.670 1.00 0.00 N ATOM 314 CA ILE A 21 -7.940 0.284 -7.715 1.00 0.00 C ATOM 315 C ILE A 21 -6.732 -0.387 -8.412 1.00 0.00 C ATOM 316 O ILE A 21 -5.698 -0.572 -7.775 1.00 0.00 O ATOM 317 CB ILE A 21 -9.320 0.013 -8.375 1.00 0.00 C ATOM 318 CG1 ILE A 21 -10.469 0.820 -7.707 1.00 0.00 C ATOM 319 CG2 ILE A 21 -9.690 -1.481 -8.351 1.00 0.00 C ATOM 320 CD1 ILE A 21 -11.236 1.669 -8.727 1.00 0.00 C ATOM 0 H ILE A 21 -7.829 2.195 -8.574 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.998 -0.162 -6.722 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.212 0.342 -9.408 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -11.157 0.133 -7.215 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -10.056 1.467 -6.933 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -10.662 -1.623 -8.823 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.936 -2.051 -8.894 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -9.734 -1.828 -7.319 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.030 2.217 -8.220 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -10.553 2.374 -9.200 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -11.671 1.020 -9.487 1.00 0.00 H new ATOM 332 N GLU A 22 -6.814 -0.722 -9.707 1.00 0.00 N ATOM 333 CA GLU A 22 -5.757 -1.500 -10.403 1.00 0.00 C ATOM 334 C GLU A 22 -4.379 -0.824 -10.410 1.00 0.00 C ATOM 335 O GLU A 22 -3.381 -1.461 -10.081 1.00 0.00 O ATOM 336 CB GLU A 22 -6.221 -1.889 -11.816 1.00 0.00 C ATOM 337 CG GLU A 22 -5.606 -3.202 -12.305 1.00 0.00 C ATOM 338 CD GLU A 22 -6.567 -3.909 -13.254 1.00 0.00 C ATOM 339 OE1 GLU A 22 -6.764 -3.418 -14.389 1.00 0.00 O ATOM 340 OE2 GLU A 22 -7.128 -4.959 -12.862 1.00 0.00 O ATOM 0 H GLU A 22 -7.602 -0.469 -10.304 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.609 -2.410 -9.821 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.307 -1.977 -11.825 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.961 -1.091 -12.511 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.662 -3.004 -12.812 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.382 -3.847 -11.455 1.00 0.00 H new ATOM 347 N GLU A 23 -4.325 0.488 -10.681 1.00 0.00 N ATOM 348 CA GLU A 23 -3.089 1.295 -10.529 1.00 0.00 C ATOM 349 C GLU A 23 -2.546 1.292 -9.096 1.00 0.00 C ATOM 350 O GLU A 23 -1.346 1.127 -8.907 1.00 0.00 O ATOM 351 CB GLU A 23 -3.300 2.738 -11.004 1.00 0.00 C ATOM 352 CG GLU A 23 -2.003 3.528 -11.193 1.00 0.00 C ATOM 353 CD GLU A 23 -1.193 3.002 -12.374 1.00 0.00 C ATOM 354 OE1 GLU A 23 -1.591 3.262 -13.532 1.00 0.00 O ATOM 355 OE2 GLU A 23 -0.142 2.361 -12.144 1.00 0.00 O ATOM 0 H GLU A 23 -5.128 1.024 -11.010 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.342 0.816 -11.163 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.845 2.723 -11.948 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.929 3.259 -10.282 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.237 4.581 -11.352 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.404 3.468 -10.284 1.00 0.00 H new ATOM 362 N ALA A 24 -3.424 1.430 -8.093 1.00 0.00 N ATOM 363 CA ALA A 24 -3.032 1.266 -6.687 1.00 0.00 C ATOM 364 C ALA A 24 -2.305 -0.068 -6.447 1.00 0.00 C ATOM 365 O ALA A 24 -1.260 -0.051 -5.801 1.00 0.00 O ATOM 366 CB ALA A 24 -4.200 1.443 -5.713 1.00 0.00 C ATOM 0 H ALA A 24 -4.410 1.655 -8.229 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.330 2.073 -6.479 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.845 1.310 -4.691 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.618 2.443 -5.824 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.970 0.702 -5.929 1.00 0.00 H new ATOM 372 N THR A 25 -2.785 -1.199 -6.983 1.00 0.00 N ATOM 373 CA THR A 25 -2.105 -2.495 -6.799 1.00 0.00 C ATOM 374 C THR A 25 -0.664 -2.480 -7.345 1.00 0.00 C ATOM 375 O THR A 25 0.293 -2.729 -6.606 1.00 0.00 O ATOM 376 CB THR A 25 -2.885 -3.716 -7.345 1.00 0.00 C ATOM 377 OG1 THR A 25 -2.620 -4.048 -8.689 1.00 0.00 O ATOM 378 CG2 THR A 25 -4.406 -3.597 -7.229 1.00 0.00 C ATOM 0 H THR A 25 -3.635 -1.246 -7.544 1.00 0.00 H new ATOM 0 HA THR A 25 -2.066 -2.625 -5.717 1.00 0.00 H new ATOM 0 HB THR A 25 -2.508 -4.502 -6.691 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.829 -3.282 -9.263 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.873 -4.494 -7.635 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.683 -3.486 -6.181 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.747 -2.726 -7.789 1.00 0.00 H new ATOM 386 N GLU A 26 -0.483 -2.119 -8.624 1.00 0.00 N ATOM 387 CA GLU A 26 0.852 -1.959 -9.237 1.00 0.00 C ATOM 388 C GLU A 26 1.760 -1.016 -8.437 1.00 0.00 C ATOM 389 O GLU A 26 2.909 -1.366 -8.175 1.00 0.00 O ATOM 390 CB GLU A 26 0.764 -1.486 -10.699 1.00 0.00 C ATOM 391 CG GLU A 26 1.051 -2.593 -11.722 1.00 0.00 C ATOM 392 CD GLU A 26 -0.223 -3.176 -12.318 1.00 0.00 C ATOM 393 OE1 GLU A 26 -0.808 -2.526 -13.214 1.00 0.00 O ATOM 394 OE2 GLU A 26 -0.594 -4.312 -11.943 1.00 0.00 O ATOM 0 H GLU A 26 -1.254 -1.929 -9.265 1.00 0.00 H new ATOM 0 HA GLU A 26 1.302 -2.952 -9.220 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.232 -1.083 -10.882 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.471 -0.670 -10.851 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.673 -2.192 -12.522 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.622 -3.388 -11.242 1.00 0.00 H new ATOM 401 N PHE A 27 1.251 0.145 -8.022 1.00 0.00 N ATOM 402 CA PHE A 27 1.976 1.113 -7.184 1.00 0.00 C ATOM 403 C PHE A 27 2.471 0.503 -5.858 1.00 0.00 C ATOM 404 O PHE A 27 3.654 0.590 -5.546 1.00 0.00 O ATOM 405 CB PHE A 27 1.086 2.334 -6.907 1.00 0.00 C ATOM 406 CG PHE A 27 1.839 3.561 -6.419 1.00 0.00 C ATOM 407 CD1 PHE A 27 2.490 4.365 -7.375 1.00 0.00 C ATOM 408 CD2 PHE A 27 1.879 3.925 -5.054 1.00 0.00 C ATOM 409 CE1 PHE A 27 3.149 5.542 -6.983 1.00 0.00 C ATOM 410 CE2 PHE A 27 2.506 5.126 -4.672 1.00 0.00 C ATOM 411 CZ PHE A 27 3.138 5.934 -5.633 1.00 0.00 C ATOM 0 H PHE A 27 0.307 0.448 -8.261 1.00 0.00 H new ATOM 0 HA PHE A 27 2.862 1.418 -7.740 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.549 2.591 -7.820 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.338 2.062 -6.163 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.482 4.075 -8.415 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.431 3.285 -4.308 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.663 6.145 -7.717 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.501 5.428 -3.635 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.615 6.856 -5.334 1.00 0.00 H new ATOM 421 N TYR A 28 1.569 -0.149 -5.120 1.00 0.00 N ATOM 422 CA TYR A 28 1.872 -0.866 -3.874 1.00 0.00 C ATOM 423 C TYR A 28 3.121 -1.748 -4.021 1.00 0.00 C ATOM 424 O TYR A 28 4.098 -1.554 -3.299 1.00 0.00 O ATOM 425 CB TYR A 28 0.643 -1.640 -3.364 1.00 0.00 C ATOM 426 CG TYR A 28 0.769 -3.133 -3.095 1.00 0.00 C ATOM 427 CD1 TYR A 28 1.571 -3.589 -2.037 1.00 0.00 C ATOM 428 CD2 TYR A 28 0.075 -4.076 -3.876 1.00 0.00 C ATOM 429 CE1 TYR A 28 1.787 -4.968 -1.857 1.00 0.00 C ATOM 430 CE2 TYR A 28 0.297 -5.451 -3.700 1.00 0.00 C ATOM 431 CZ TYR A 28 1.190 -5.897 -2.719 1.00 0.00 C ATOM 432 OH TYR A 28 1.434 -7.230 -2.579 1.00 0.00 O ATOM 0 H TYR A 28 0.583 -0.195 -5.377 1.00 0.00 H new ATOM 0 HA TYR A 28 2.112 -0.129 -3.108 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.316 -1.166 -2.439 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.157 -1.503 -4.092 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.023 -2.880 -1.360 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.635 -3.739 -4.617 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.417 -5.312 -1.050 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.222 -6.165 -4.322 1.00 0.00 H new ATOM 0 HH TYR A 28 2.049 -7.373 -1.829 1.00 0.00 H new ATOM 442 N GLU A 29 3.108 -2.645 -5.015 1.00 0.00 N ATOM 443 CA GLU A 29 4.203 -3.586 -5.325 1.00 0.00 C ATOM 444 C GLU A 29 5.487 -2.917 -5.842 1.00 0.00 C ATOM 445 O GLU A 29 6.588 -3.380 -5.542 1.00 0.00 O ATOM 446 CB GLU A 29 3.695 -4.641 -6.328 1.00 0.00 C ATOM 447 CG GLU A 29 3.624 -6.054 -5.741 1.00 0.00 C ATOM 448 CD GLU A 29 4.940 -6.795 -5.939 1.00 0.00 C ATOM 449 OE1 GLU A 29 5.112 -7.409 -7.017 1.00 0.00 O ATOM 450 OE2 GLU A 29 5.783 -6.792 -5.016 1.00 0.00 O ATOM 0 H GLU A 29 2.314 -2.743 -5.647 1.00 0.00 H new ATOM 0 HA GLU A 29 4.489 -4.056 -4.384 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.704 -4.351 -6.678 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.351 -4.650 -7.198 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.390 -5.998 -4.678 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.815 -6.609 -6.217 1.00 0.00 H new ATOM 457 N ASN A 30 5.375 -1.810 -6.582 1.00 0.00 N ATOM 458 CA ASN A 30 6.517 -1.028 -7.087 1.00 0.00 C ATOM 459 C ASN A 30 7.187 -0.106 -6.037 1.00 0.00 C ATOM 460 O ASN A 30 8.373 0.215 -6.166 1.00 0.00 O ATOM 461 CB ASN A 30 6.070 -0.187 -8.298 1.00 0.00 C ATOM 462 CG ASN A 30 6.349 -0.893 -9.614 1.00 0.00 C ATOM 463 OD1 ASN A 30 7.493 -1.017 -10.039 1.00 0.00 O ATOM 464 ND2 ASN A 30 5.330 -1.360 -10.306 1.00 0.00 N ATOM 0 H ASN A 30 4.472 -1.421 -6.854 1.00 0.00 H new ATOM 0 HA ASN A 30 7.275 -1.759 -7.368 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.004 0.025 -8.219 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.587 0.772 -8.284 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.491 -1.827 -11.199 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.380 -1.255 -9.949 1.00 0.00 H new ATOM 471 N ASP A 31 6.453 0.307 -4.999 1.00 0.00 N ATOM 472 CA ASP A 31 6.957 1.135 -3.884 1.00 0.00 C ATOM 473 C ASP A 31 7.579 0.288 -2.763 1.00 0.00 C ATOM 474 O ASP A 31 8.542 0.745 -2.156 1.00 0.00 O ATOM 475 CB ASP A 31 5.811 1.991 -3.301 1.00 0.00 C ATOM 476 CG ASP A 31 5.604 3.352 -4.008 1.00 0.00 C ATOM 477 OD1 ASP A 31 5.715 3.440 -5.255 1.00 0.00 O ATOM 478 OD2 ASP A 31 5.366 4.349 -3.285 1.00 0.00 O ATOM 0 H ASP A 31 5.465 0.072 -4.903 1.00 0.00 H new ATOM 0 HA ASP A 31 7.738 1.777 -4.290 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.883 1.421 -3.358 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.010 2.171 -2.245 1.00 0.00 H new ATOM 483 N VAL A 32 7.004 -0.919 -2.611 1.00 0.00 N ATOM 484 CA VAL A 32 7.246 -1.995 -1.590 1.00 0.00 C ATOM 485 C VAL A 32 6.103 -3.024 -1.329 1.00 0.00 C ATOM 486 O VAL A 32 5.713 -3.768 -2.225 1.00 0.00 O ATOM 487 CB VAL A 32 7.735 -1.351 -0.259 1.00 0.00 C ATOM 488 CG1 VAL A 32 6.599 -0.479 0.337 1.00 0.00 C ATOM 489 CG2 VAL A 32 8.426 -2.305 0.723 1.00 0.00 C ATOM 0 H VAL A 32 6.277 -1.212 -3.264 1.00 0.00 H new ATOM 0 HA VAL A 32 8.016 -2.619 -2.045 1.00 0.00 H new ATOM 0 HB VAL A 32 8.568 -0.689 -0.497 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.938 -0.027 1.269 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.333 0.306 -0.371 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.726 -1.102 0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.726 -1.755 1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.736 -3.101 1.003 1.00 0.00 H new ATOM 0 HG23 VAL A 32 9.307 -2.738 0.250 1.00 0.00 H new ATOM 499 N THR A 33 5.624 -3.133 -0.076 1.00 0.00 N ATOM 500 CA THR A 33 4.716 -4.133 0.486 1.00 0.00 C ATOM 501 C THR A 33 3.508 -3.525 1.226 1.00 0.00 C ATOM 502 O THR A 33 2.390 -3.996 1.045 1.00 0.00 O ATOM 503 CB THR A 33 5.475 -4.920 1.571 1.00 0.00 C ATOM 504 OG1 THR A 33 6.109 -4.047 2.488 1.00 0.00 O ATOM 505 CG2 THR A 33 6.567 -5.830 1.006 1.00 0.00 C ATOM 0 H THR A 33 5.894 -2.452 0.633 1.00 0.00 H new ATOM 0 HA THR A 33 4.369 -4.730 -0.357 1.00 0.00 H new ATOM 0 HB THR A 33 4.712 -5.528 2.057 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.582 -4.573 3.167 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.062 -6.355 1.823 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.120 -6.556 0.326 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.298 -5.229 0.465 1.00 0.00 H new ATOM 513 N TYR A 34 3.684 -2.462 2.031 1.00 0.00 N ATOM 514 CA TYR A 34 2.651 -1.725 2.778 1.00 0.00 C ATOM 515 C TYR A 34 3.273 -0.589 3.632 1.00 0.00 C ATOM 516 O TYR A 34 3.327 0.552 3.179 1.00 0.00 O ATOM 517 CB TYR A 34 1.729 -2.613 3.610 1.00 0.00 C ATOM 518 CG TYR A 34 0.806 -1.811 4.509 1.00 0.00 C ATOM 519 CD1 TYR A 34 -0.144 -0.923 3.978 1.00 0.00 C ATOM 520 CD2 TYR A 34 0.969 -1.896 5.895 1.00 0.00 C ATOM 521 CE1 TYR A 34 -0.965 -0.165 4.833 1.00 0.00 C ATOM 522 CE2 TYR A 34 0.152 -1.141 6.759 1.00 0.00 C ATOM 523 CZ TYR A 34 -0.821 -0.279 6.225 1.00 0.00 C ATOM 524 OH TYR A 34 -1.626 0.453 7.045 1.00 0.00 O ATOM 0 H TYR A 34 4.613 -2.070 2.187 1.00 0.00 H new ATOM 0 HA TYR A 34 2.009 -1.275 2.021 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.132 -3.236 2.944 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.331 -3.286 4.221 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.245 -0.822 2.908 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.727 -2.546 6.306 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.705 0.504 4.419 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.273 -1.224 7.829 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.402 0.261 7.980 1.00 0.00 H new ATOM 534 N GLU A 35 3.805 -0.894 4.829 1.00 0.00 N ATOM 535 CA GLU A 35 4.261 0.133 5.814 1.00 0.00 C ATOM 536 C GLU A 35 5.345 1.063 5.268 1.00 0.00 C ATOM 537 O GLU A 35 5.356 2.258 5.554 1.00 0.00 O ATOM 538 CB GLU A 35 4.785 -0.465 7.130 1.00 0.00 C ATOM 539 CG GLU A 35 3.730 -1.279 7.874 1.00 0.00 C ATOM 540 CD GLU A 35 4.165 -1.579 9.303 1.00 0.00 C ATOM 541 OE1 GLU A 35 4.187 -0.642 10.133 1.00 0.00 O ATOM 542 OE2 GLU A 35 4.452 -2.760 9.603 1.00 0.00 O ATOM 0 H GLU A 35 3.935 -1.853 5.151 1.00 0.00 H new ATOM 0 HA GLU A 35 3.353 0.704 6.010 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.644 -1.101 6.917 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.136 0.341 7.775 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.788 -0.731 7.886 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.549 -2.214 7.343 1.00 0.00 H new ATOM 549 N ARG A 36 6.225 0.521 4.428 1.00 0.00 N ATOM 550 CA ARG A 36 7.254 1.292 3.724 1.00 0.00 C ATOM 551 C ARG A 36 6.664 2.306 2.713 1.00 0.00 C ATOM 552 O ARG A 36 7.147 3.438 2.653 1.00 0.00 O ATOM 553 CB ARG A 36 8.238 0.323 3.034 1.00 0.00 C ATOM 554 CG ARG A 36 9.658 0.275 3.618 1.00 0.00 C ATOM 555 CD ARG A 36 10.669 0.851 2.617 1.00 0.00 C ATOM 556 NE ARG A 36 12.026 0.890 3.184 1.00 0.00 N ATOM 557 CZ ARG A 36 12.974 -0.028 3.085 1.00 0.00 C ATOM 558 NH1 ARG A 36 12.809 -1.154 2.442 1.00 0.00 N ATOM 559 NH2 ARG A 36 14.133 0.177 3.647 1.00 0.00 N ATOM 0 H ARG A 36 6.246 -0.476 4.213 1.00 0.00 H new ATOM 0 HA ARG A 36 7.787 1.888 4.465 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.816 -0.681 3.074 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.309 0.597 1.981 1.00 0.00 H new ATOM 0 HG2 ARG A 36 9.695 0.842 4.548 1.00 0.00 H new ATOM 0 HG3 ARG A 36 9.923 -0.754 3.861 1.00 0.00 H new ATOM 0 HD2 ARG A 36 10.670 0.246 1.710 1.00 0.00 H new ATOM 0 HD3 ARG A 36 10.365 1.857 2.329 1.00 0.00 H new ATOM 0 HE ARG A 36 12.265 1.726 3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 36 11.918 -1.356 1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 36 13.571 -1.830 2.394 1.00 0.00 H new ATOM 0 HH21 ARG A 36 14.305 1.042 4.160 1.00 0.00 H new ATOM 0 HH22 ARG A 36 14.867 -0.527 3.574 1.00 0.00 H new ATOM 573 N TYR A 37 5.613 1.960 1.947 1.00 0.00 N ATOM 574 CA TYR A 37 5.003 2.909 1.013 1.00 0.00 C ATOM 575 C TYR A 37 4.207 3.952 1.784 1.00 0.00 C ATOM 576 O TYR A 37 4.250 5.114 1.413 1.00 0.00 O ATOM 577 CB TYR A 37 4.139 2.252 -0.084 1.00 0.00 C ATOM 578 CG TYR A 37 2.666 2.024 0.211 1.00 0.00 C ATOM 579 CD1 TYR A 37 1.793 3.118 0.372 1.00 0.00 C ATOM 580 CD2 TYR A 37 2.152 0.722 0.320 1.00 0.00 C ATOM 581 CE1 TYR A 37 0.472 2.930 0.791 1.00 0.00 C ATOM 582 CE2 TYR A 37 0.827 0.535 0.750 1.00 0.00 C ATOM 583 CZ TYR A 37 0.012 1.634 1.060 1.00 0.00 C ATOM 584 OH TYR A 37 -1.214 1.429 1.618 1.00 0.00 O ATOM 0 H TYR A 37 5.176 1.038 1.959 1.00 0.00 H new ATOM 0 HA TYR A 37 5.824 3.387 0.479 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.209 2.870 -0.979 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.584 1.287 -0.327 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.149 4.117 0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.770 -0.129 0.075 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.188 3.777 0.906 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.432 -0.466 0.843 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.120 0.869 2.417 1.00 0.00 H new ATOM 594 N LEU A 38 3.504 3.562 2.855 1.00 0.00 N ATOM 595 CA LEU A 38 2.756 4.479 3.717 1.00 0.00 C ATOM 596 C LEU A 38 3.659 5.632 4.171 1.00 0.00 C ATOM 597 O LEU A 38 3.293 6.793 4.026 1.00 0.00 O ATOM 598 CB LEU A 38 2.171 3.654 4.887 1.00 0.00 C ATOM 599 CG LEU A 38 1.540 4.423 6.071 1.00 0.00 C ATOM 600 CD1 LEU A 38 0.691 3.458 6.899 1.00 0.00 C ATOM 601 CD2 LEU A 38 2.561 5.025 7.045 1.00 0.00 C ATOM 0 H LEU A 38 3.440 2.587 3.149 1.00 0.00 H new ATOM 0 HA LEU A 38 1.928 4.947 3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.412 2.987 4.479 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.968 3.025 5.284 1.00 0.00 H new ATOM 0 HG LEU A 38 0.969 5.234 5.618 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.243 3.994 7.736 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.097 3.038 6.274 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.321 2.653 7.279 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.036 5.547 7.845 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.172 4.229 7.470 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.201 5.728 6.512 1.00 0.00 H new ATOM 613 N GLU A 39 4.859 5.291 4.653 1.00 0.00 N ATOM 614 CA GLU A 39 5.873 6.256 5.113 1.00 0.00 C ATOM 615 C GLU A 39 6.322 7.222 4.003 1.00 0.00 C ATOM 616 O GLU A 39 6.402 8.431 4.223 1.00 0.00 O ATOM 617 CB GLU A 39 7.082 5.536 5.728 1.00 0.00 C ATOM 618 CG GLU A 39 7.643 6.362 6.880 1.00 0.00 C ATOM 619 CD GLU A 39 8.998 5.824 7.319 1.00 0.00 C ATOM 620 OE1 GLU A 39 9.041 4.744 7.948 1.00 0.00 O ATOM 621 OE2 GLU A 39 10.017 6.500 7.050 1.00 0.00 O ATOM 0 H GLU A 39 5.162 4.321 4.737 1.00 0.00 H new ATOM 0 HA GLU A 39 5.396 6.860 5.885 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.786 4.550 6.086 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.850 5.383 4.970 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.742 7.403 6.573 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.949 6.342 7.720 1.00 0.00 H new ATOM 628 N ILE A 40 6.543 6.706 2.790 1.00 0.00 N ATOM 629 CA ILE A 40 6.939 7.497 1.606 1.00 0.00 C ATOM 630 C ILE A 40 5.795 8.410 1.097 1.00 0.00 C ATOM 631 O ILE A 40 6.017 9.589 0.809 1.00 0.00 O ATOM 632 CB ILE A 40 7.454 6.539 0.496 1.00 0.00 C ATOM 633 CG1 ILE A 40 8.738 5.792 0.943 1.00 0.00 C ATOM 634 CG2 ILE A 40 7.753 7.306 -0.809 1.00 0.00 C ATOM 635 CD1 ILE A 40 9.037 4.526 0.125 1.00 0.00 C ATOM 0 H ILE A 40 6.452 5.709 2.593 1.00 0.00 H new ATOM 0 HA ILE A 40 7.746 8.170 1.895 1.00 0.00 H new ATOM 0 HB ILE A 40 6.661 5.813 0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 40 9.587 6.471 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.641 5.520 1.994 1.00 0.00 H new ATOM 0 HG21 ILE A 40 8.111 6.609 -1.567 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.843 7.790 -1.163 1.00 0.00 H new ATOM 0 HG23 ILE A 40 8.516 8.061 -0.621 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.949 4.060 0.497 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.207 3.826 0.221 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.167 4.793 -0.924 1.00 0.00 H new ATOM 647 N LEU A 41 4.561 7.901 1.027 1.00 0.00 N ATOM 648 CA LEU A 41 3.354 8.631 0.621 1.00 0.00 C ATOM 649 C LEU A 41 2.994 9.750 1.621 1.00 0.00 C ATOM 650 O LEU A 41 2.605 10.835 1.199 1.00 0.00 O ATOM 651 CB LEU A 41 2.160 7.656 0.432 1.00 0.00 C ATOM 652 CG LEU A 41 1.939 7.068 -0.984 1.00 0.00 C ATOM 653 CD1 LEU A 41 0.625 6.275 -1.053 1.00 0.00 C ATOM 654 CD2 LEU A 41 1.827 8.165 -2.046 1.00 0.00 C ATOM 0 H LEU A 41 4.367 6.928 1.262 1.00 0.00 H new ATOM 0 HA LEU A 41 3.568 9.108 -0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.290 6.825 1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.249 8.177 0.726 1.00 0.00 H new ATOM 0 HG LEU A 41 2.802 6.431 -1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.495 5.873 -2.058 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.657 5.455 -0.336 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.210 6.933 -0.814 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.673 7.710 -3.024 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.984 8.814 -1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.745 8.753 -2.060 1.00 0.00 H new ATOM 666 N LYS A 42 3.153 9.505 2.926 1.00 0.00 N ATOM 667 CA LYS A 42 2.993 10.524 3.977 1.00 0.00 C ATOM 668 C LYS A 42 4.014 11.683 3.872 1.00 0.00 C ATOM 669 O LYS A 42 3.724 12.816 4.264 1.00 0.00 O ATOM 670 CB LYS A 42 3.101 9.888 5.378 1.00 0.00 C ATOM 671 CG LYS A 42 1.899 10.271 6.248 1.00 0.00 C ATOM 672 CD LYS A 42 2.186 10.106 7.753 1.00 0.00 C ATOM 673 CE LYS A 42 1.616 11.286 8.553 1.00 0.00 C ATOM 674 NZ LYS A 42 2.401 12.527 8.350 1.00 0.00 N ATOM 0 H LYS A 42 3.399 8.584 3.290 1.00 0.00 H new ATOM 0 HA LYS A 42 1.999 10.946 3.827 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.157 8.803 5.286 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.022 10.215 5.860 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.622 11.306 6.045 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.044 9.653 5.974 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.748 9.174 8.111 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.261 10.036 7.917 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.582 11.459 8.256 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.605 11.033 9.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.079 13.255 9.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.409 12.330 8.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.266 12.868 7.377 1.00 0.00 H new