USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 299 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 1 LYS N :NH3+ 164:sc=-0.00909 (180deg=-0.367) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0194 USER MOD Single : A 21 HIS : no HD1:sc= -0.0157 X(o=-0.016,f=-0.39) USER MOD Single : A 23 GLN : amide:sc= -0.0767 X(o=-0.077,f=-0.079) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.389 -11.095 -1.806 1.00 0.00 N ATOM 2 CA LYS A 1 -15.060 -9.775 -1.606 1.00 0.00 C ATOM 3 C LYS A 1 -14.189 -8.652 -2.192 1.00 0.00 C ATOM 4 O LYS A 1 -13.346 -8.092 -1.514 1.00 0.00 O ATOM 5 CB LYS A 1 -15.222 -9.618 -0.085 1.00 0.00 C ATOM 6 CG LYS A 1 -16.311 -8.580 0.227 1.00 0.00 C ATOM 7 CD LYS A 1 -15.693 -7.339 0.884 1.00 0.00 C ATOM 8 CE LYS A 1 -15.287 -7.656 2.332 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.225 -6.344 3.045 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.829 -11.805 -1.187 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.491 -11.390 -2.798 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.379 -11.010 -1.572 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.026 -9.721 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.485 -10.577 0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.276 -9.308 0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.825 -8.296 -0.691 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.059 -9.016 0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.821 -7.013 0.316 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.408 -6.516 0.870 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.011 -8.321 2.803 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.322 -8.162 2.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.953 -6.500 4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.521 -5.732 2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.158 -5.886 3.010 1.00 0.00 H new ATOM 22 N LEU A 2 -14.389 -8.326 -3.447 1.00 0.00 N ATOM 23 CA LEU A 2 -13.582 -7.243 -4.094 1.00 0.00 C ATOM 24 C LEU A 2 -14.521 -6.229 -4.769 1.00 0.00 C ATOM 25 O LEU A 2 -14.359 -5.895 -5.929 1.00 0.00 O ATOM 26 CB LEU A 2 -12.691 -7.957 -5.121 1.00 0.00 C ATOM 27 CG LEU A 2 -11.659 -8.838 -4.403 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.037 -10.314 -4.558 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.272 -8.607 -5.013 1.00 0.00 C ATOM 0 H LEU A 2 -15.080 -8.766 -4.054 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.979 -6.683 -3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.304 -8.568 -5.783 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.182 -7.223 -5.745 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.644 -8.576 -3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.301 -10.934 -4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.021 -10.485 -4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.058 -10.575 -5.616 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.541 -9.233 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.293 -8.864 -6.072 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.995 -7.559 -4.899 1.00 0.00 H new ATOM 41 N PHE A 3 -15.501 -5.738 -4.042 1.00 0.00 N ATOM 42 CA PHE A 3 -16.463 -4.745 -4.619 1.00 0.00 C ATOM 43 C PHE A 3 -17.074 -3.890 -3.502 1.00 0.00 C ATOM 44 O PHE A 3 -17.427 -4.403 -2.456 1.00 0.00 O ATOM 45 CB PHE A 3 -17.545 -5.579 -5.318 1.00 0.00 C ATOM 46 CG PHE A 3 -18.338 -4.707 -6.268 1.00 0.00 C ATOM 47 CD1 PHE A 3 -17.692 -4.040 -7.316 1.00 0.00 C ATOM 48 CD2 PHE A 3 -19.720 -4.567 -6.100 1.00 0.00 C ATOM 49 CE1 PHE A 3 -18.426 -3.235 -8.194 1.00 0.00 C ATOM 50 CE2 PHE A 3 -20.456 -3.761 -6.978 1.00 0.00 C ATOM 51 CZ PHE A 3 -19.809 -3.095 -8.026 1.00 0.00 C ATOM 0 H PHE A 3 -15.675 -5.986 -3.068 1.00 0.00 H new ATOM 0 HA PHE A 3 -15.976 -4.060 -5.313 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -17.085 -6.402 -5.865 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -18.210 -6.022 -4.577 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -16.625 -4.147 -7.447 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.220 -5.081 -5.292 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -17.926 -2.721 -9.002 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -21.523 -3.653 -6.847 1.00 0.00 H new ATOM 0 HZ PHE A 3 -20.376 -2.474 -8.704 1.00 0.00 H new ATOM 61 N LEU A 4 -17.198 -2.599 -3.733 1.00 0.00 N ATOM 62 CA LEU A 4 -17.784 -1.664 -2.712 1.00 0.00 C ATOM 63 C LEU A 4 -17.071 -1.835 -1.363 1.00 0.00 C ATOM 64 O LEU A 4 -15.966 -1.348 -1.214 1.00 0.00 O ATOM 65 CB LEU A 4 -19.288 -1.989 -2.648 1.00 0.00 C ATOM 66 CG LEU A 4 -19.955 -1.738 -4.007 1.00 0.00 C ATOM 67 CD1 LEU A 4 -21.371 -2.319 -3.993 1.00 0.00 C ATOM 68 CD2 LEU A 4 -20.033 -0.232 -4.281 1.00 0.00 C ATOM 0 H LEU A 4 -16.912 -2.147 -4.602 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.648 -0.616 -2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -19.428 -3.029 -2.355 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -19.766 -1.376 -1.884 1.00 0.00 H new ATOM 0 HG LEU A 4 -19.365 -2.217 -4.788 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -21.847 -2.142 -4.958 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -21.322 -3.391 -3.804 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -21.954 -1.838 -3.207 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -20.508 -0.062 -5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -20.619 0.250 -3.499 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -19.027 0.188 -4.292 1.00 0.00 H new ATOM 80 N ALA A 5 -17.669 -2.505 -0.393 1.00 0.00 N ATOM 81 CA ALA A 5 -17.015 -2.700 0.948 1.00 0.00 C ATOM 82 C ALA A 5 -16.602 -1.341 1.521 1.00 0.00 C ATOM 83 O ALA A 5 -15.485 -1.166 1.962 1.00 0.00 O ATOM 84 CB ALA A 5 -15.798 -3.603 0.690 1.00 0.00 C ATOM 0 H ALA A 5 -18.593 -2.929 -0.478 1.00 0.00 H new ATOM 0 HA ALA A 5 -17.683 -3.158 1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -15.275 -3.785 1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -16.132 -4.552 0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -15.124 -3.113 -0.012 1.00 0.00 H new ATOM 90 N ARG A 6 -17.500 -0.373 1.496 1.00 0.00 N ATOM 91 CA ARG A 6 -17.177 0.999 2.011 1.00 0.00 C ATOM 92 C ARG A 6 -15.925 1.515 1.280 1.00 0.00 C ATOM 93 O ARG A 6 -15.102 2.222 1.836 1.00 0.00 O ATOM 94 CB ARG A 6 -16.946 0.838 3.521 1.00 0.00 C ATOM 95 CG ARG A 6 -17.685 1.942 4.283 1.00 0.00 C ATOM 96 CD ARG A 6 -16.804 3.194 4.363 1.00 0.00 C ATOM 97 NE ARG A 6 -15.732 2.874 5.354 1.00 0.00 N ATOM 98 CZ ARG A 6 -14.852 3.783 5.678 1.00 0.00 C ATOM 99 NH1 ARG A 6 -15.228 4.843 6.347 1.00 0.00 N ATOM 100 NH2 ARG A 6 -13.599 3.632 5.336 1.00 0.00 N ATOM 0 H ARG A 6 -18.449 -0.480 1.137 1.00 0.00 H new ATOM 0 HA ARG A 6 -17.971 1.725 1.836 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -17.298 -0.140 3.849 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.879 0.884 3.741 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -18.624 2.178 3.781 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -17.937 1.598 5.286 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -16.377 3.435 3.389 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.384 4.061 4.680 1.00 0.00 H new ATOM 0 HE ARG A 6 -15.688 1.947 5.777 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -16.206 4.957 6.614 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.543 5.555 6.602 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.309 2.804 4.816 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.912 4.342 5.589 1.00 0.00 H new ATOM 114 N LEU A 7 -15.793 1.136 0.022 1.00 0.00 N ATOM 115 CA LEU A 7 -14.632 1.532 -0.835 1.00 0.00 C ATOM 116 C LEU A 7 -13.289 1.097 -0.208 1.00 0.00 C ATOM 117 O LEU A 7 -12.260 1.694 -0.476 1.00 0.00 O ATOM 118 CB LEU A 7 -14.747 3.056 -1.002 1.00 0.00 C ATOM 119 CG LEU A 7 -15.057 3.427 -2.461 1.00 0.00 C ATOM 120 CD1 LEU A 7 -13.944 2.927 -3.383 1.00 0.00 C ATOM 121 CD2 LEU A 7 -16.394 2.806 -2.884 1.00 0.00 C ATOM 0 H LEU A 7 -16.473 0.546 -0.457 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.653 1.036 -1.805 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.533 3.439 -0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.816 3.531 -0.692 1.00 0.00 H new ATOM 0 HG LEU A 7 -15.121 4.512 -2.540 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -14.176 3.197 -4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.998 3.384 -3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.863 1.843 -3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -16.608 3.073 -3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -16.336 1.721 -2.793 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -17.190 3.182 -2.241 1.00 0.00 H new ATOM 133 N ILE A 8 -13.283 0.062 0.615 1.00 0.00 N ATOM 134 CA ILE A 8 -12.002 -0.408 1.251 1.00 0.00 C ATOM 135 C ILE A 8 -11.077 -1.050 0.201 1.00 0.00 C ATOM 136 O ILE A 8 -9.905 -0.724 0.117 1.00 0.00 O ATOM 137 CB ILE A 8 -12.431 -1.400 2.362 1.00 0.00 C ATOM 138 CG1 ILE A 8 -12.258 -0.708 3.712 1.00 0.00 C ATOM 139 CG2 ILE A 8 -11.581 -2.682 2.364 1.00 0.00 C ATOM 140 CD1 ILE A 8 -13.517 0.086 4.069 1.00 0.00 C ATOM 0 H ILE A 8 -14.111 -0.475 0.872 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.423 0.411 1.677 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.467 -1.685 2.177 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.057 -1.450 4.485 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -11.397 -0.041 3.678 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -11.922 -3.343 3.161 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.683 -3.188 1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -10.535 -2.425 2.529 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -13.378 0.574 5.034 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -13.700 0.841 3.304 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.370 -0.590 4.123 1.00 0.00 H new ATOM 152 N TRP A 9 -11.607 -1.961 -0.583 1.00 0.00 N ATOM 153 CA TRP A 9 -10.798 -2.660 -1.643 1.00 0.00 C ATOM 154 C TRP A 9 -10.069 -1.647 -2.546 1.00 0.00 C ATOM 155 O TRP A 9 -8.907 -1.836 -2.860 1.00 0.00 O ATOM 156 CB TRP A 9 -11.809 -3.503 -2.440 1.00 0.00 C ATOM 157 CG TRP A 9 -11.157 -4.145 -3.630 1.00 0.00 C ATOM 158 CD1 TRP A 9 -11.718 -4.229 -4.858 1.00 0.00 C ATOM 159 CD2 TRP A 9 -9.848 -4.788 -3.736 1.00 0.00 C ATOM 160 NE1 TRP A 9 -10.843 -4.876 -5.709 1.00 0.00 N ATOM 161 CE2 TRP A 9 -9.677 -5.241 -5.067 1.00 0.00 C ATOM 162 CE3 TRP A 9 -8.805 -5.021 -2.822 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -8.514 -5.899 -5.475 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -7.636 -5.681 -3.227 1.00 0.00 C ATOM 165 CH2 TRP A 9 -7.489 -6.119 -4.550 1.00 0.00 C ATOM 0 H TRP A 9 -12.582 -2.256 -0.534 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.016 -3.283 -1.209 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.234 -4.272 -1.795 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.634 -2.872 -2.770 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -12.693 -3.851 -5.129 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -11.035 -5.062 -6.693 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -8.905 -4.689 -1.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.408 -6.235 -6.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.843 -5.853 -2.514 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.585 -6.626 -4.855 1.00 0.00 H new ATOM 176 N TRP A 10 -10.729 -0.583 -2.957 1.00 0.00 N ATOM 177 CA TRP A 10 -10.062 0.440 -3.833 1.00 0.00 C ATOM 178 C TRP A 10 -8.836 1.013 -3.107 1.00 0.00 C ATOM 179 O TRP A 10 -7.764 1.115 -3.678 1.00 0.00 O ATOM 180 CB TRP A 10 -11.118 1.525 -4.078 1.00 0.00 C ATOM 181 CG TRP A 10 -10.605 2.572 -5.024 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.845 3.899 -4.904 1.00 0.00 C ATOM 183 CD2 TRP A 10 -9.781 2.416 -6.219 1.00 0.00 C ATOM 184 NE1 TRP A 10 -10.224 4.563 -5.945 1.00 0.00 N ATOM 185 CE2 TRP A 10 -9.555 3.694 -6.781 1.00 0.00 C ATOM 186 CE3 TRP A 10 -9.214 1.303 -6.863 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -8.794 3.860 -7.941 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -8.449 1.464 -8.027 1.00 0.00 C ATOM 189 CH2 TRP A 10 -8.239 2.740 -8.565 1.00 0.00 C ATOM 0 H TRP A 10 -11.701 -0.380 -2.723 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.711 0.019 -4.775 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -12.022 1.072 -4.486 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.394 1.989 -3.131 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.427 4.363 -4.122 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.257 5.574 -6.079 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.369 0.314 -6.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -8.636 4.846 -8.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.019 0.600 -8.511 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.648 2.858 -9.462 1.00 0.00 H new ATOM 200 N LEU A 11 -8.996 1.371 -1.853 1.00 0.00 N ATOM 201 CA LEU A 11 -7.853 1.927 -1.062 1.00 0.00 C ATOM 202 C LEU A 11 -6.853 0.806 -0.732 1.00 0.00 C ATOM 203 O LEU A 11 -5.671 1.060 -0.618 1.00 0.00 O ATOM 204 CB LEU A 11 -8.473 2.511 0.213 1.00 0.00 C ATOM 205 CG LEU A 11 -8.800 3.992 -0.012 1.00 0.00 C ATOM 206 CD1 LEU A 11 -10.172 4.128 -0.679 1.00 0.00 C ATOM 207 CD2 LEU A 11 -8.818 4.721 1.333 1.00 0.00 C ATOM 0 H LEU A 11 -9.876 1.301 -1.342 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.303 2.691 -1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.378 1.963 0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.782 2.403 1.049 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.040 4.431 -0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.397 5.183 -0.836 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.162 3.612 -1.639 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.934 3.686 -0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.050 5.774 1.173 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.576 4.276 1.978 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.841 4.633 1.808 1.00 0.00 H new ATOM 219 N GLN A 12 -7.320 -0.420 -0.591 1.00 0.00 N ATOM 220 CA GLN A 12 -6.408 -1.574 -0.279 1.00 0.00 C ATOM 221 C GLN A 12 -5.340 -1.701 -1.375 1.00 0.00 C ATOM 222 O GLN A 12 -4.177 -1.911 -1.084 1.00 0.00 O ATOM 223 CB GLN A 12 -7.311 -2.814 -0.245 1.00 0.00 C ATOM 224 CG GLN A 12 -6.590 -3.971 0.455 1.00 0.00 C ATOM 225 CD GLN A 12 -7.586 -4.757 1.313 1.00 0.00 C ATOM 226 OE1 GLN A 12 -8.009 -4.288 2.351 1.00 0.00 O ATOM 227 NE2 GLN A 12 -7.982 -5.939 0.927 1.00 0.00 N ATOM 0 H GLN A 12 -8.305 -0.670 -0.680 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.882 -1.444 0.667 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.239 -2.584 0.278 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.581 -3.105 -1.260 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.134 -4.629 -0.285 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.783 -3.585 1.078 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.629 -6.336 0.056 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.644 -6.466 1.496 1.00 0.00 H new ATOM 236 N TYR A 13 -5.730 -1.564 -2.626 1.00 0.00 N ATOM 237 CA TYR A 13 -4.748 -1.659 -3.755 1.00 0.00 C ATOM 238 C TYR A 13 -3.650 -0.599 -3.556 1.00 0.00 C ATOM 239 O TYR A 13 -2.478 -0.873 -3.742 1.00 0.00 O ATOM 240 CB TYR A 13 -5.554 -1.385 -5.031 1.00 0.00 C ATOM 241 CG TYR A 13 -5.036 -2.250 -6.153 1.00 0.00 C ATOM 242 CD1 TYR A 13 -3.899 -1.862 -6.872 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.695 -3.443 -6.474 1.00 0.00 C ATOM 244 CE1 TYR A 13 -3.421 -2.666 -7.913 1.00 0.00 C ATOM 245 CE2 TYR A 13 -5.217 -4.247 -7.515 1.00 0.00 C ATOM 246 CZ TYR A 13 -4.080 -3.858 -8.234 1.00 0.00 C ATOM 247 OH TYR A 13 -3.607 -4.648 -9.262 1.00 0.00 O ATOM 0 H TYR A 13 -6.693 -1.389 -2.912 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.260 -2.632 -3.808 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.610 -1.591 -4.857 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.475 -0.333 -5.304 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.391 -0.942 -6.623 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.572 -3.743 -5.919 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.544 -2.367 -8.468 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.725 -5.167 -7.764 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.177 -5.440 -9.355 1.00 0.00 H new ATOM 257 N PHE A 14 -4.036 0.598 -3.164 1.00 0.00 N ATOM 258 CA PHE A 14 -3.037 1.690 -2.927 1.00 0.00 C ATOM 259 C PHE A 14 -2.175 1.339 -1.704 1.00 0.00 C ATOM 260 O PHE A 14 -0.988 1.608 -1.687 1.00 0.00 O ATOM 261 CB PHE A 14 -3.848 2.967 -2.661 1.00 0.00 C ATOM 262 CG PHE A 14 -4.430 3.502 -3.953 1.00 0.00 C ATOM 263 CD1 PHE A 14 -3.585 3.927 -4.986 1.00 0.00 C ATOM 264 CD2 PHE A 14 -5.819 3.572 -4.114 1.00 0.00 C ATOM 265 CE1 PHE A 14 -4.127 4.422 -6.177 1.00 0.00 C ATOM 266 CE2 PHE A 14 -6.362 4.067 -5.305 1.00 0.00 C ATOM 267 CZ PHE A 14 -5.517 4.492 -6.336 1.00 0.00 C ATOM 0 H PHE A 14 -5.007 0.864 -2.998 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.371 1.822 -3.780 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.650 2.755 -1.954 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.209 3.722 -2.202 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.513 3.873 -4.863 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.472 3.244 -3.319 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -3.475 4.750 -6.973 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.434 4.121 -5.428 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.937 4.874 -7.255 1.00 0.00 H new ATOM 277 N ILE A 15 -2.765 0.733 -0.689 1.00 0.00 N ATOM 278 CA ILE A 15 -1.986 0.349 0.535 1.00 0.00 C ATOM 279 C ILE A 15 -0.857 -0.616 0.135 1.00 0.00 C ATOM 280 O ILE A 15 0.246 -0.507 0.637 1.00 0.00 O ATOM 281 CB ILE A 15 -2.991 -0.313 1.497 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.936 0.755 2.065 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.251 -0.989 2.659 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.203 0.095 2.619 1.00 0.00 C ATOM 0 H ILE A 15 -3.755 0.489 -0.660 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.518 1.207 1.018 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.559 -1.063 0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.433 1.314 2.854 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.200 1.470 1.286 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.974 -1.452 3.330 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.579 -1.752 2.267 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.674 -0.243 3.206 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.867 0.861 3.020 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.712 -0.444 1.820 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.933 -0.602 3.412 1.00 0.00 H new ATOM 296 N THR A 16 -1.120 -1.542 -0.770 1.00 0.00 N ATOM 297 CA THR A 16 -0.052 -2.501 -1.214 1.00 0.00 C ATOM 298 C THR A 16 1.097 -1.704 -1.847 1.00 0.00 C ATOM 299 O THR A 16 2.253 -2.038 -1.676 1.00 0.00 O ATOM 300 CB THR A 16 -0.688 -3.433 -2.257 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.954 -3.888 -1.798 1.00 0.00 O ATOM 302 CG2 THR A 16 0.221 -4.641 -2.497 1.00 0.00 C ATOM 0 H THR A 16 -2.027 -1.672 -1.217 1.00 0.00 H new ATOM 0 HA THR A 16 0.343 -3.079 -0.379 1.00 0.00 H new ATOM 0 HB THR A 16 -0.817 -2.880 -3.187 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.352 -4.480 -2.470 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.235 -5.298 -3.237 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.190 -4.300 -2.862 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.356 -5.186 -1.563 1.00 0.00 H new ATOM 310 N ARG A 17 0.778 -0.645 -2.561 1.00 0.00 N ATOM 311 CA ARG A 17 1.841 0.199 -3.196 1.00 0.00 C ATOM 312 C ARG A 17 2.699 0.835 -2.091 1.00 0.00 C ATOM 313 O ARG A 17 3.905 0.920 -2.213 1.00 0.00 O ATOM 314 CB ARG A 17 1.092 1.274 -3.994 1.00 0.00 C ATOM 315 CG ARG A 17 2.049 1.958 -4.973 1.00 0.00 C ATOM 316 CD ARG A 17 1.870 1.361 -6.373 1.00 0.00 C ATOM 317 NE ARG A 17 2.392 2.399 -7.309 1.00 0.00 N ATOM 318 CZ ARG A 17 3.631 2.346 -7.724 1.00 0.00 C ATOM 319 NH1 ARG A 17 3.961 1.523 -8.686 1.00 0.00 N ATOM 320 NH2 ARG A 17 4.532 3.117 -7.172 1.00 0.00 N ATOM 0 H ARG A 17 -0.177 -0.330 -2.730 1.00 0.00 H new ATOM 0 HA ARG A 17 2.505 -0.374 -3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.262 0.823 -4.538 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.664 2.012 -3.315 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.855 3.030 -4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.079 1.828 -4.641 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.420 0.426 -6.476 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.822 1.139 -6.576 1.00 0.00 H new ATOM 0 HE ARG A 17 1.781 3.152 -7.626 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.253 0.925 -9.111 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.927 1.480 -9.011 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.267 3.755 -6.422 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.500 3.080 -7.492 1.00 0.00 H new ATOM 334 N ALA A 18 2.077 1.273 -1.015 1.00 0.00 N ATOM 335 CA ALA A 18 2.831 1.900 0.116 1.00 0.00 C ATOM 336 C ALA A 18 3.670 0.838 0.846 1.00 0.00 C ATOM 337 O ALA A 18 4.844 1.045 1.089 1.00 0.00 O ATOM 338 CB ALA A 18 1.769 2.489 1.051 1.00 0.00 C ATOM 0 H ALA A 18 1.068 1.220 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 18 3.521 2.668 -0.233 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.257 2.964 1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.179 3.230 0.511 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.115 1.693 1.406 1.00 0.00 H new ATOM 344 N GLU A 19 3.079 -0.291 1.191 1.00 0.00 N ATOM 345 CA GLU A 19 3.848 -1.368 1.902 1.00 0.00 C ATOM 346 C GLU A 19 4.952 -1.924 0.994 1.00 0.00 C ATOM 347 O GLU A 19 6.017 -2.267 1.472 1.00 0.00 O ATOM 348 CB GLU A 19 2.847 -2.471 2.278 1.00 0.00 C ATOM 349 CG GLU A 19 3.362 -3.214 3.520 1.00 0.00 C ATOM 350 CD GLU A 19 2.509 -4.457 3.806 1.00 0.00 C ATOM 351 OE1 GLU A 19 1.408 -4.296 4.313 1.00 0.00 O ATOM 352 OE2 GLU A 19 2.972 -5.549 3.516 1.00 0.00 O ATOM 0 H GLU A 19 2.099 -0.510 1.010 1.00 0.00 H new ATOM 0 HA GLU A 19 4.331 -0.972 2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.867 -2.037 2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.724 -3.166 1.448 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.401 -3.508 3.369 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.342 -2.547 4.382 1.00 0.00 H new ATOM 359 N ALA A 20 4.717 -2.008 -0.302 1.00 0.00 N ATOM 360 CA ALA A 20 5.763 -2.533 -1.243 1.00 0.00 C ATOM 361 C ALA A 20 7.067 -1.736 -1.079 1.00 0.00 C ATOM 362 O ALA A 20 8.146 -2.303 -1.086 1.00 0.00 O ATOM 363 CB ALA A 20 5.191 -2.345 -2.652 1.00 0.00 C ATOM 0 H ALA A 20 3.841 -1.734 -0.747 1.00 0.00 H new ATOM 0 HA ALA A 20 5.997 -3.579 -1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.908 -2.710 -3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.260 -2.905 -2.744 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.997 -1.287 -2.828 1.00 0.00 H new ATOM 369 N HIS A 21 6.970 -0.433 -0.921 1.00 0.00 N ATOM 370 CA HIS A 21 8.199 0.413 -0.742 1.00 0.00 C ATOM 371 C HIS A 21 8.794 0.249 0.671 1.00 0.00 C ATOM 372 O HIS A 21 9.859 0.766 0.947 1.00 0.00 O ATOM 373 CB HIS A 21 7.749 1.863 -0.960 1.00 0.00 C ATOM 374 CG HIS A 21 7.345 2.079 -2.397 1.00 0.00 C ATOM 375 ND1 HIS A 21 6.152 2.693 -2.741 1.00 0.00 N ATOM 376 CD2 HIS A 21 7.963 1.772 -3.584 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.088 2.735 -4.083 1.00 0.00 C ATOM 378 NE2 HIS A 21 7.166 2.188 -4.648 1.00 0.00 N ATOM 0 H HIS A 21 6.090 0.082 -0.908 1.00 0.00 H new ATOM 0 HA HIS A 21 8.977 0.117 -1.445 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.911 2.093 -0.302 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.558 2.545 -0.697 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.921 1.283 -3.678 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.264 3.160 -4.637 1.00 0.00 H new ATOM 0 HE2 HIS A 21 7.364 2.095 -5.644 1.00 0.00 H new ATOM 386 N LEU A 22 8.131 -0.461 1.560 1.00 0.00 N ATOM 387 CA LEU A 22 8.659 -0.664 2.948 1.00 0.00 C ATOM 388 C LEU A 22 8.884 -2.158 3.240 1.00 0.00 C ATOM 389 O LEU A 22 9.084 -2.542 4.379 1.00 0.00 O ATOM 390 CB LEU A 22 7.579 -0.084 3.868 1.00 0.00 C ATOM 391 CG LEU A 22 8.039 1.267 4.427 1.00 0.00 C ATOM 392 CD1 LEU A 22 7.904 2.352 3.354 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.168 1.632 5.632 1.00 0.00 C ATOM 0 H LEU A 22 7.235 -0.913 1.377 1.00 0.00 H new ATOM 0 HA LEU A 22 9.625 -0.179 3.092 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.647 0.039 3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.376 -0.776 4.686 1.00 0.00 H new ATOM 0 HG LEU A 22 9.083 1.196 4.730 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.233 3.308 3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.521 2.092 2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.862 2.429 3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.489 2.592 6.036 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.126 1.700 5.320 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.268 0.864 6.399 1.00 0.00 H new ATOM 405 N GLN A 23 8.862 -3.005 2.232 1.00 0.00 N ATOM 406 CA GLN A 23 9.082 -4.462 2.463 1.00 0.00 C ATOM 407 C GLN A 23 10.546 -4.824 2.188 1.00 0.00 C ATOM 408 O GLN A 23 11.349 -3.962 1.891 1.00 0.00 O ATOM 409 CB GLN A 23 8.128 -5.182 1.500 1.00 0.00 C ATOM 410 CG GLN A 23 6.723 -5.245 2.111 1.00 0.00 C ATOM 411 CD GLN A 23 6.681 -6.301 3.220 1.00 0.00 C ATOM 412 OE1 GLN A 23 6.646 -5.971 4.388 1.00 0.00 O ATOM 413 NE2 GLN A 23 6.685 -7.568 2.906 1.00 0.00 N ATOM 0 H GLN A 23 8.700 -2.743 1.260 1.00 0.00 H new ATOM 0 HA GLN A 23 8.883 -4.753 3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.096 -4.657 0.545 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.492 -6.189 1.298 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.449 -4.270 2.515 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.992 -5.487 1.339 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.714 -7.851 1.926 1.00 0.00 H new ATOM 0 HE22 GLN A 23 6.659 -8.275 3.640 1.00 0.00 H new ATOM 422 N VAL A 24 10.880 -6.092 2.300 1.00 0.00 N ATOM 423 CA VAL A 24 12.283 -6.589 2.066 1.00 0.00 C ATOM 424 C VAL A 24 13.340 -5.723 2.792 1.00 0.00 C ATOM 425 O VAL A 24 14.477 -5.634 2.359 1.00 0.00 O ATOM 426 CB VAL A 24 12.450 -6.616 0.528 1.00 0.00 C ATOM 427 CG1 VAL A 24 12.835 -5.247 -0.058 1.00 0.00 C ATOM 428 CG2 VAL A 24 13.520 -7.644 0.148 1.00 0.00 C ATOM 0 H VAL A 24 10.218 -6.826 2.552 1.00 0.00 H new ATOM 0 HA VAL A 24 12.443 -7.582 2.487 1.00 0.00 H new ATOM 0 HB VAL A 24 11.482 -6.888 0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.938 -5.330 -1.140 1.00 0.00 H new ATOM 0 HG12 VAL A 24 12.059 -4.519 0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.782 -4.920 0.372 1.00 0.00 H new ATOM 0 HG21 VAL A 24 13.638 -7.663 -0.935 1.00 0.00 H new ATOM 0 HG22 VAL A 24 14.468 -7.371 0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.217 -8.631 0.497 1.00 0.00 H new ATOM 438 N TRP A 25 12.962 -5.090 3.889 1.00 0.00 N ATOM 439 CA TRP A 25 13.898 -4.218 4.677 1.00 0.00 C ATOM 440 C TRP A 25 14.445 -3.103 3.772 1.00 0.00 C ATOM 441 O TRP A 25 15.642 -2.943 3.606 1.00 0.00 O ATOM 442 CB TRP A 25 15.017 -5.135 5.203 1.00 0.00 C ATOM 443 CG TRP A 25 14.447 -6.130 6.166 1.00 0.00 C ATOM 444 CD1 TRP A 25 14.204 -7.431 5.882 1.00 0.00 C ATOM 445 CD2 TRP A 25 14.045 -5.932 7.552 1.00 0.00 C ATOM 446 NE1 TRP A 25 13.678 -8.043 7.005 1.00 0.00 N ATOM 447 CE2 TRP A 25 13.561 -7.161 8.061 1.00 0.00 C ATOM 448 CE3 TRP A 25 14.052 -4.817 8.410 1.00 0.00 C ATOM 449 CZ2 TRP A 25 13.102 -7.279 9.374 1.00 0.00 C ATOM 450 CZ3 TRP A 25 13.592 -4.931 9.729 1.00 0.00 C ATOM 451 CH2 TRP A 25 13.117 -6.159 10.212 1.00 0.00 C ATOM 0 H TRP A 25 12.020 -5.146 4.276 1.00 0.00 H new ATOM 0 HA TRP A 25 13.399 -3.729 5.514 1.00 0.00 H new ATOM 0 HB2 TRP A 25 15.496 -5.653 4.372 1.00 0.00 H new ATOM 0 HB3 TRP A 25 15.787 -4.540 5.694 1.00 0.00 H new ATOM 0 HD1 TRP A 25 14.390 -7.912 4.933 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.409 -9.026 7.048 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.415 -3.866 8.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.738 -8.228 9.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.603 -4.068 10.378 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.763 -6.240 11.229 1.00 0.00 H new ATOM 462 N ILE A 26 13.557 -2.332 3.181 1.00 0.00 N ATOM 463 CA ILE A 26 13.995 -1.224 2.275 1.00 0.00 C ATOM 464 C ILE A 26 13.511 0.164 2.768 1.00 0.00 C ATOM 465 O ILE A 26 12.867 0.899 2.041 1.00 0.00 O ATOM 466 CB ILE A 26 13.423 -1.638 0.908 1.00 0.00 C ATOM 467 CG1 ILE A 26 14.167 -0.895 -0.208 1.00 0.00 C ATOM 468 CG2 ILE A 26 11.915 -1.361 0.811 1.00 0.00 C ATOM 469 CD1 ILE A 26 13.899 -1.576 -1.553 1.00 0.00 C ATOM 0 H ILE A 26 12.547 -2.425 3.289 1.00 0.00 H new ATOM 0 HA ILE A 26 15.077 -1.098 2.236 1.00 0.00 H new ATOM 0 HB ILE A 26 13.566 -2.713 0.796 1.00 0.00 H new ATOM 0 HG12 ILE A 26 13.841 0.145 -0.245 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.237 -0.887 -0.001 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.551 -1.668 -0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 26 11.391 -1.923 1.584 1.00 0.00 H new ATOM 0 HG23 ILE A 26 11.731 -0.296 0.949 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.430 -1.044 -2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 26 14.247 -2.608 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 26 12.829 -1.561 -1.762 1.00 0.00 H new ATOM 481 N PRO A 27 13.856 0.492 3.999 1.00 0.00 N ATOM 482 CA PRO A 27 13.470 1.808 4.597 1.00 0.00 C ATOM 483 C PRO A 27 14.093 3.042 3.892 1.00 0.00 C ATOM 484 O PRO A 27 13.419 4.054 3.813 1.00 0.00 O ATOM 485 CB PRO A 27 13.921 1.685 6.053 1.00 0.00 C ATOM 486 CG PRO A 27 15.005 0.661 6.037 1.00 0.00 C ATOM 487 CD PRO A 27 14.629 -0.314 4.956 1.00 0.00 C ATOM 0 HA PRO A 27 12.401 1.993 4.487 1.00 0.00 H new ATOM 0 HB2 PRO A 27 14.285 2.639 6.435 1.00 0.00 H new ATOM 0 HB3 PRO A 27 13.097 1.377 6.697 1.00 0.00 H new ATOM 0 HG2 PRO A 27 15.973 1.119 5.832 1.00 0.00 H new ATOM 0 HG3 PRO A 27 15.087 0.162 7.003 1.00 0.00 H new ATOM 0 HD2 PRO A 27 15.512 -0.750 4.488 1.00 0.00 H new ATOM 0 HD3 PRO A 27 14.037 -1.139 5.352 1.00 0.00 H new ATOM 495 N PRO A 28 15.328 2.972 3.401 1.00 0.00 N ATOM 496 CA PRO A 28 15.938 4.161 2.720 1.00 0.00 C ATOM 497 C PRO A 28 15.223 4.506 1.398 1.00 0.00 C ATOM 498 O PRO A 28 15.133 5.668 1.041 1.00 0.00 O ATOM 499 CB PRO A 28 17.384 3.736 2.466 1.00 0.00 C ATOM 500 CG PRO A 28 17.335 2.247 2.428 1.00 0.00 C ATOM 501 CD PRO A 28 16.275 1.843 3.412 1.00 0.00 C ATOM 0 HA PRO A 28 15.857 5.063 3.326 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.759 4.145 1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 28 18.046 4.091 3.255 1.00 0.00 H new ATOM 0 HG2 PRO A 28 17.094 1.890 1.427 1.00 0.00 H new ATOM 0 HG3 PRO A 28 18.300 1.818 2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 28 15.790 0.913 3.116 1.00 0.00 H new ATOM 0 HD3 PRO A 28 16.693 1.683 4.406 1.00 0.00 H new ATOM 509 N LEU A 29 14.726 3.515 0.676 1.00 0.00 N ATOM 510 CA LEU A 29 14.015 3.758 -0.630 1.00 0.00 C ATOM 511 C LEU A 29 14.899 4.540 -1.625 1.00 0.00 C ATOM 512 O LEU A 29 14.396 5.282 -2.453 1.00 0.00 O ATOM 513 CB LEU A 29 12.748 4.552 -0.269 1.00 0.00 C ATOM 514 CG LEU A 29 11.511 3.864 -0.857 1.00 0.00 C ATOM 515 CD1 LEU A 29 10.267 4.301 -0.080 1.00 0.00 C ATOM 516 CD2 LEU A 29 11.352 4.259 -2.330 1.00 0.00 C ATOM 0 H LEU A 29 14.786 2.533 0.944 1.00 0.00 H new ATOM 0 HA LEU A 29 13.774 2.819 -1.128 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.652 4.626 0.814 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.825 5.569 -0.653 1.00 0.00 H new ATOM 0 HG LEU A 29 11.630 2.783 -0.781 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.387 3.812 -0.498 1.00 0.00 H new ATOM 0 HD12 LEU A 29 10.375 4.020 0.968 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.152 5.382 -0.156 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.472 3.768 -2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.235 5.340 -2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.236 3.950 -2.887 1.00 0.00 H new ATOM 528 N ASN A 30 16.207 4.372 -1.549 1.00 0.00 N ATOM 529 CA ASN A 30 17.161 5.082 -2.469 1.00 0.00 C ATOM 530 C ASN A 30 16.985 6.611 -2.386 1.00 0.00 C ATOM 531 O ASN A 30 16.872 7.288 -3.394 1.00 0.00 O ATOM 532 CB ASN A 30 16.865 4.547 -3.881 1.00 0.00 C ATOM 533 CG ASN A 30 17.080 3.029 -3.927 1.00 0.00 C ATOM 534 OD1 ASN A 30 16.145 2.280 -4.122 1.00 0.00 O ATOM 535 ND2 ASN A 30 18.277 2.540 -3.753 1.00 0.00 N ATOM 0 H ASN A 30 16.660 3.758 -0.872 1.00 0.00 H new ATOM 0 HA ASN A 30 18.198 4.892 -2.191 1.00 0.00 H new ATOM 0 HB2 ASN A 30 15.839 4.785 -4.160 1.00 0.00 H new ATOM 0 HB3 ASN A 30 17.515 5.036 -4.607 1.00 0.00 H new ATOM 0 HD21 ASN A 30 18.425 1.531 -3.781 1.00 0.00 H new ATOM 0 HD22 ASN A 30 19.065 3.167 -3.589 1.00 0.00 H new ATOM 542 N VAL A 31 16.965 7.156 -1.188 1.00 0.00 N ATOM 543 CA VAL A 31 16.801 8.637 -1.012 1.00 0.00 C ATOM 544 C VAL A 31 17.977 9.191 -0.192 1.00 0.00 C ATOM 545 O VAL A 31 18.255 8.708 0.891 1.00 0.00 O ATOM 546 CB VAL A 31 15.471 8.832 -0.262 1.00 0.00 C ATOM 547 CG1 VAL A 31 15.194 10.328 -0.066 1.00 0.00 C ATOM 548 CG2 VAL A 31 14.316 8.219 -1.064 1.00 0.00 C ATOM 0 H VAL A 31 17.056 6.632 -0.318 1.00 0.00 H new ATOM 0 HA VAL A 31 16.790 9.165 -1.966 1.00 0.00 H new ATOM 0 HB VAL A 31 15.547 8.339 0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.251 10.457 0.465 1.00 0.00 H new ATOM 0 HG12 VAL A 31 16.002 10.775 0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.132 10.817 -1.038 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.381 8.363 -0.523 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.251 8.705 -2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.495 7.153 -1.202 1.00 0.00 H new ATOM 558 N ARG A 32 18.654 10.198 -0.710 1.00 0.00 N ATOM 559 CA ARG A 32 19.827 10.837 -0.014 1.00 0.00 C ATOM 560 C ARG A 32 20.983 9.838 0.182 1.00 0.00 C ATOM 561 O ARG A 32 21.942 9.861 -0.567 1.00 0.00 O ATOM 562 CB ARG A 32 19.309 11.366 1.333 1.00 0.00 C ATOM 563 CG ARG A 32 18.880 12.830 1.196 1.00 0.00 C ATOM 564 CD ARG A 32 18.975 13.523 2.561 1.00 0.00 C ATOM 565 NE ARG A 32 17.892 12.923 3.400 1.00 0.00 N ATOM 566 CZ ARG A 32 17.523 13.510 4.508 1.00 0.00 C ATOM 567 NH1 ARG A 32 16.708 14.534 4.464 1.00 0.00 N ATOM 568 NH2 ARG A 32 17.972 13.069 5.655 1.00 0.00 N ATOM 0 H ARG A 32 18.434 10.615 -1.614 1.00 0.00 H new ATOM 0 HA ARG A 32 20.234 11.649 -0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 32 18.466 10.762 1.669 1.00 0.00 H new ATOM 0 HB3 ARG A 32 20.087 11.277 2.091 1.00 0.00 H new ATOM 0 HG2 ARG A 32 19.516 13.340 0.473 1.00 0.00 H new ATOM 0 HG3 ARG A 32 17.859 12.887 0.818 1.00 0.00 H new ATOM 0 HD2 ARG A 32 19.954 13.363 3.013 1.00 0.00 H new ATOM 0 HD3 ARG A 32 18.842 14.600 2.463 1.00 0.00 H new ATOM 0 HE ARG A 32 17.441 12.056 3.108 1.00 0.00 H new ATOM 0 HH11 ARG A 32 16.362 14.872 3.566 1.00 0.00 H new ATOM 0 HH12 ARG A 32 16.419 14.993 5.328 1.00 0.00 H new ATOM 0 HH21 ARG A 32 18.607 12.271 5.681 1.00 0.00 H new ATOM 0 HH22 ARG A 32 17.687 13.523 6.523 1.00 0.00 H new ATOM 582 N GLY A 33 20.902 8.973 1.170 1.00 0.00 N ATOM 583 CA GLY A 33 21.989 7.977 1.416 1.00 0.00 C ATOM 584 C GLY A 33 22.299 7.926 2.914 1.00 0.00 C ATOM 585 O GLY A 33 23.393 8.317 3.286 1.00 0.00 O ATOM 586 OXT GLY A 33 21.435 7.498 3.663 1.00 0.00 O ATOM 0 H GLY A 33 20.119 8.918 1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 33 21.683 6.992 1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 33 22.883 8.252 0.857 1.00 0.00 H new TER 590 GLY A 33