USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 258 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 20 ASN : amide:sc= 2.65 K(o=3.6,f=-4.8!) USER MOD Set 1.2: A 23 THR OG1 : rot -51:sc= 0.963 USER MOD Single : A 1 LYS N :NH3+ -148:sc= 1.09 (180deg=-0.401!) USER MOD Single : A 1 LYS NZ :NH3+ 160:sc= 2.35 (180deg=1.28) USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= 2.43 (180deg=1.4) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 1.17 K(o=1.2,f=-0.071) USER MOD Single : A 15 THR OG1 : rot 4:sc= 1.14 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= 0.87 K(o=0.87,f=-4.9!) USER MOD Single : A 24 ASN : amide:sc= 0.28 X(o=0.28,f=-0.085) USER MOD Single : A 26 SER OG : rot 24:sc= 0.51 USER MOD Single : A 27 GLN : amide:sc= 1.17 K(o=1.2,f=-0.084) USER MOD Single : A 32 SER OG : rot 51:sc= 0.749 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.703 -3.033 1.805 1.00 0.00 N ATOM 2 CA LYS A 1 -12.536 -4.092 0.779 1.00 0.00 C ATOM 3 C LYS A 1 -11.208 -3.920 0.041 1.00 0.00 C ATOM 4 O LYS A 1 -10.584 -2.873 0.175 1.00 0.00 O ATOM 5 CB LYS A 1 -13.758 -4.217 -0.165 1.00 0.00 C ATOM 6 CG LYS A 1 -13.737 -3.424 -1.492 1.00 0.00 C ATOM 7 CD LYS A 1 -13.707 -1.895 -1.362 1.00 0.00 C ATOM 8 CE LYS A 1 -15.067 -1.321 -0.940 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.911 0.044 -0.393 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.244 -3.411 2.609 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.768 -2.718 2.134 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.214 -2.227 1.392 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.494 -5.051 1.295 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.884 -5.272 -0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.643 -3.910 0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.865 -3.737 -2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.617 -3.702 -2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.951 -1.609 -0.630 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.410 -1.457 -2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.740 -1.300 -1.797 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.524 -1.968 -0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.825 0.539 -0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.587 -0.012 0.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.211 0.566 -0.958 1.00 0.00 H new ATOM 25 N LEU A 2 -10.776 -4.939 -0.710 1.00 0.00 N ATOM 26 CA LEU A 2 -9.465 -4.966 -1.362 1.00 0.00 C ATOM 27 C LEU A 2 -9.618 -5.434 -2.828 1.00 0.00 C ATOM 28 O LEU A 2 -10.152 -6.523 -3.041 1.00 0.00 O ATOM 29 CB LEU A 2 -8.557 -5.883 -0.520 1.00 0.00 C ATOM 30 CG LEU A 2 -7.059 -5.760 -0.837 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.500 -4.391 -0.437 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.279 -6.822 -0.054 1.00 0.00 C ATOM 0 H LEU A 2 -11.333 -5.776 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.010 -3.977 -1.411 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.712 -5.657 0.535 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.864 -6.918 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.947 -5.893 -1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.438 -4.347 -0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.029 -3.609 -0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.635 -4.242 0.634 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.216 -6.733 -0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.436 -6.675 1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.629 -7.814 -0.339 1.00 0.00 H new ATOM 44 N PRO A 3 -9.236 -4.623 -3.839 1.00 0.00 N ATOM 45 CA PRO A 3 -9.511 -4.928 -5.244 1.00 0.00 C ATOM 46 C PRO A 3 -8.618 -6.058 -5.808 1.00 0.00 C ATOM 47 O PRO A 3 -7.522 -6.284 -5.289 1.00 0.00 O ATOM 48 CB PRO A 3 -9.317 -3.603 -5.992 1.00 0.00 C ATOM 49 CG PRO A 3 -8.333 -2.823 -5.125 1.00 0.00 C ATOM 50 CD PRO A 3 -8.640 -3.303 -3.709 1.00 0.00 C ATOM 0 HA PRO A 3 -10.522 -5.316 -5.366 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.922 -3.766 -6.995 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.260 -3.068 -6.104 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.300 -3.032 -5.404 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.478 -1.747 -5.223 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.731 -3.345 -3.109 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.322 -2.617 -3.207 1.00 0.00 H new ATOM 58 N PRO A 4 -9.051 -6.735 -6.899 1.00 0.00 N ATOM 59 CA PRO A 4 -8.456 -7.958 -7.451 1.00 0.00 C ATOM 60 C PRO A 4 -6.922 -8.034 -7.469 1.00 0.00 C ATOM 61 O PRO A 4 -6.264 -7.524 -8.378 1.00 0.00 O ATOM 62 CB PRO A 4 -9.075 -8.127 -8.842 1.00 0.00 C ATOM 63 CG PRO A 4 -10.481 -7.576 -8.635 1.00 0.00 C ATOM 64 CD PRO A 4 -10.258 -6.420 -7.660 1.00 0.00 C ATOM 0 HA PRO A 4 -8.689 -8.787 -6.782 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.527 -7.570 -9.602 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.088 -9.170 -9.158 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.922 -7.235 -9.571 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.152 -8.329 -8.222 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.141 -5.479 -8.197 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.114 -6.304 -6.996 1.00 0.00 H new ATOM 72 N GLY A 5 -6.363 -8.709 -6.459 1.00 0.00 N ATOM 73 CA GLY A 5 -4.942 -9.038 -6.344 1.00 0.00 C ATOM 74 C GLY A 5 -4.063 -7.979 -5.674 1.00 0.00 C ATOM 75 O GLY A 5 -2.896 -8.267 -5.420 1.00 0.00 O ATOM 0 H GLY A 5 -6.910 -9.053 -5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.848 -9.968 -5.783 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.551 -9.228 -7.343 1.00 0.00 H new ATOM 79 N TRP A 6 -4.573 -6.770 -5.404 1.00 0.00 N ATOM 80 CA TRP A 6 -3.806 -5.678 -4.790 1.00 0.00 C ATOM 81 C TRP A 6 -3.535 -5.957 -3.312 1.00 0.00 C ATOM 82 O TRP A 6 -4.422 -5.821 -2.481 1.00 0.00 O ATOM 83 CB TRP A 6 -4.540 -4.351 -4.992 1.00 0.00 C ATOM 84 CG TRP A 6 -4.511 -3.853 -6.403 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.500 -3.992 -7.314 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.425 -3.164 -7.091 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.119 -3.396 -8.500 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.841 -2.883 -8.425 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.114 -2.780 -6.732 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.009 -2.242 -9.356 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.268 -2.146 -7.660 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.712 -1.867 -8.965 1.00 0.00 C ATOM 0 H TRP A 6 -5.541 -6.520 -5.608 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.835 -5.609 -5.281 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.578 -4.469 -4.680 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.095 -3.598 -4.342 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.442 -4.492 -7.141 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.710 -3.342 -9.330 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.756 -2.976 -5.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.360 -2.040 -10.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.266 -1.870 -7.367 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.059 -1.366 -9.664 1.00 0.00 H new ATOM 103 N GLU A 7 -2.299 -6.314 -2.971 1.00 0.00 N ATOM 104 CA GLU A 7 -1.920 -6.822 -1.655 1.00 0.00 C ATOM 105 C GLU A 7 -0.867 -5.937 -0.965 1.00 0.00 C ATOM 106 O GLU A 7 0.116 -5.537 -1.586 1.00 0.00 O ATOM 107 CB GLU A 7 -1.379 -8.238 -1.893 1.00 0.00 C ATOM 108 CG GLU A 7 -1.254 -9.083 -0.621 1.00 0.00 C ATOM 109 CD GLU A 7 0.018 -9.925 -0.661 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.208 -10.684 -1.641 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.865 -9.744 0.244 1.00 0.00 O ATOM 0 H GLU A 7 -1.513 -6.256 -3.619 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.779 -6.822 -0.984 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.035 -8.753 -2.595 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.400 -8.166 -2.366 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.240 -8.433 0.254 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.124 -9.732 -0.522 1.00 0.00 H new ATOM 118 N LYS A 8 -1.060 -5.655 0.332 1.00 0.00 N ATOM 119 CA LYS A 8 -0.156 -4.889 1.199 1.00 0.00 C ATOM 120 C LYS A 8 1.281 -5.433 1.174 1.00 0.00 C ATOM 121 O LYS A 8 1.496 -6.628 1.379 1.00 0.00 O ATOM 122 CB LYS A 8 -0.724 -4.820 2.641 1.00 0.00 C ATOM 123 CG LYS A 8 -0.462 -6.019 3.586 1.00 0.00 C ATOM 124 CD LYS A 8 -1.135 -7.354 3.201 1.00 0.00 C ATOM 125 CE LYS A 8 -0.323 -8.586 3.638 1.00 0.00 C ATOM 126 NZ LYS A 8 0.842 -8.836 2.750 1.00 0.00 N ATOM 0 H LYS A 8 -1.893 -5.971 0.828 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.099 -3.874 0.805 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.320 -3.926 3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.803 -4.682 2.568 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.614 -6.182 3.641 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.795 -5.745 4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.125 -7.399 3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.277 -7.384 2.121 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.026 -8.444 4.661 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.970 -9.463 3.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.527 -9.447 3.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.520 -9.305 1.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.295 -7.932 2.509 1.00 0.00 H new ATOM 140 N ARG A 9 2.274 -4.560 0.993 1.00 0.00 N ATOM 141 CA ARG A 9 3.711 -4.904 1.044 1.00 0.00 C ATOM 142 C ARG A 9 4.518 -3.753 1.637 1.00 0.00 C ATOM 143 O ARG A 9 4.152 -2.600 1.463 1.00 0.00 O ATOM 144 CB ARG A 9 4.231 -5.204 -0.373 1.00 0.00 C ATOM 145 CG ARG A 9 3.613 -6.425 -1.068 1.00 0.00 C ATOM 146 CD ARG A 9 3.907 -7.767 -0.383 1.00 0.00 C ATOM 147 NE ARG A 9 3.164 -8.875 -1.013 1.00 0.00 N ATOM 148 CZ ARG A 9 3.464 -9.515 -2.137 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.539 -9.224 -2.833 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.682 -10.460 -2.596 1.00 0.00 N ATOM 0 H ARG A 9 2.107 -3.572 0.803 1.00 0.00 H new ATOM 0 HA ARG A 9 3.828 -5.785 1.674 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.056 -4.327 -0.997 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.310 -5.347 -0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.533 -6.288 -1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.980 -6.467 -2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.976 -7.973 -0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.640 -7.703 0.672 1.00 0.00 H new ATOM 0 HE ARG A 9 2.322 -9.186 -0.529 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.170 -8.489 -2.514 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.743 -9.733 -3.693 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.833 -10.711 -2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.922 -10.945 -3.460 1.00 0.00 H new ATOM 164 N MET A 10 5.631 -4.045 2.310 1.00 0.00 N ATOM 165 CA MET A 10 6.453 -3.045 2.998 1.00 0.00 C ATOM 166 C MET A 10 7.597 -2.516 2.116 1.00 0.00 C ATOM 167 O MET A 10 8.234 -3.258 1.370 1.00 0.00 O ATOM 168 CB MET A 10 6.981 -3.609 4.331 1.00 0.00 C ATOM 169 CG MET A 10 7.940 -4.806 4.222 1.00 0.00 C ATOM 170 SD MET A 10 7.213 -6.373 3.657 1.00 0.00 S ATOM 171 CE MET A 10 8.701 -7.406 3.658 1.00 0.00 C ATOM 0 H MET A 10 5.993 -4.995 2.395 1.00 0.00 H new ATOM 0 HA MET A 10 5.814 -2.189 3.214 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.491 -2.808 4.866 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.128 -3.906 4.941 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.746 -4.537 3.539 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.392 -4.972 5.200 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.444 -8.415 3.334 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.438 -6.983 2.976 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.118 -7.443 4.665 1.00 0.00 H new ATOM 181 N PHE A 11 7.845 -1.211 2.215 1.00 0.00 N ATOM 182 CA PHE A 11 8.906 -0.455 1.562 1.00 0.00 C ATOM 183 C PHE A 11 10.037 -0.139 2.554 1.00 0.00 C ATOM 184 O PHE A 11 9.792 0.360 3.655 1.00 0.00 O ATOM 185 CB PHE A 11 8.299 0.846 1.015 1.00 0.00 C ATOM 186 CG PHE A 11 9.236 1.673 0.156 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.843 1.103 -0.980 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.467 3.027 0.466 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.692 1.878 -1.790 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.305 3.805 -0.354 1.00 0.00 C ATOM 191 CZ PHE A 11 10.923 3.228 -1.476 1.00 0.00 C ATOM 0 H PHE A 11 7.263 -0.611 2.800 1.00 0.00 H new ATOM 0 HA PHE A 11 9.333 -1.043 0.750 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.414 0.599 0.429 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.965 1.456 1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.656 0.069 -1.229 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.000 3.469 1.334 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.166 1.436 -2.653 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.473 4.846 -0.121 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.576 3.822 -2.098 1.00 0.00 H new ATOM 201 N ALA A 12 11.286 -0.397 2.142 1.00 0.00 N ATOM 202 CA ALA A 12 12.475 -0.324 2.997 1.00 0.00 C ATOM 203 C ALA A 12 12.749 1.054 3.635 1.00 0.00 C ATOM 204 O ALA A 12 13.460 1.124 4.633 1.00 0.00 O ATOM 205 CB ALA A 12 13.680 -0.790 2.171 1.00 0.00 C ATOM 0 H ALA A 12 11.501 -0.668 1.182 1.00 0.00 H new ATOM 0 HA ALA A 12 12.291 -0.975 3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.580 -0.746 2.784 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.518 -1.815 1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.799 -0.141 1.304 1.00 0.00 H new ATOM 211 N ASN A 13 12.165 2.139 3.107 1.00 0.00 N ATOM 212 CA ASN A 13 12.257 3.477 3.705 1.00 0.00 C ATOM 213 C ASN A 13 11.347 3.654 4.948 1.00 0.00 C ATOM 214 O ASN A 13 11.388 4.713 5.576 1.00 0.00 O ATOM 215 CB ASN A 13 11.956 4.518 2.606 1.00 0.00 C ATOM 216 CG ASN A 13 12.687 5.846 2.773 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.355 6.315 1.867 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.587 6.492 3.916 1.00 0.00 N ATOM 0 H ASN A 13 11.613 2.112 2.249 1.00 0.00 H new ATOM 0 HA ASN A 13 13.268 3.624 4.085 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.220 4.092 1.638 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.883 4.709 2.588 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.068 7.383 4.042 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.029 6.102 4.675 1.00 0.00 H new ATOM 225 N GLY A 14 10.519 2.660 5.301 1.00 0.00 N ATOM 226 CA GLY A 14 9.604 2.721 6.447 1.00 0.00 C ATOM 227 C GLY A 14 8.211 3.204 6.040 1.00 0.00 C ATOM 228 O GLY A 14 7.760 4.273 6.445 1.00 0.00 O ATOM 0 H GLY A 14 10.466 1.779 4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.527 1.734 6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.014 3.390 7.203 1.00 0.00 H new ATOM 232 N THR A 15 7.536 2.447 5.173 1.00 0.00 N ATOM 233 CA THR A 15 6.179 2.699 4.653 1.00 0.00 C ATOM 234 C THR A 15 5.690 1.386 4.026 1.00 0.00 C ATOM 235 O THR A 15 6.484 0.459 3.897 1.00 0.00 O ATOM 236 CB THR A 15 6.251 3.852 3.627 1.00 0.00 C ATOM 237 OG1 THR A 15 6.473 5.058 4.322 1.00 0.00 O ATOM 238 CG2 THR A 15 5.019 4.095 2.755 1.00 0.00 C ATOM 0 H THR A 15 7.939 1.592 4.790 1.00 0.00 H new ATOM 0 HA THR A 15 5.478 3.002 5.431 1.00 0.00 H new ATOM 0 HB THR A 15 7.050 3.544 2.953 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.594 4.868 5.276 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.208 4.932 2.083 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.805 3.201 2.170 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.164 4.326 3.390 1.00 0.00 H new ATOM 246 N VAL A 16 4.419 1.240 3.644 1.00 0.00 N ATOM 247 CA VAL A 16 3.908 0.147 2.864 1.00 0.00 C ATOM 248 C VAL A 16 3.226 0.677 1.594 1.00 0.00 C ATOM 249 O VAL A 16 2.835 1.839 1.506 1.00 0.00 O ATOM 250 CB VAL A 16 2.939 -0.672 3.708 1.00 0.00 C ATOM 251 CG1 VAL A 16 3.543 -1.392 4.921 1.00 0.00 C ATOM 252 CG2 VAL A 16 1.701 0.083 4.138 1.00 0.00 C ATOM 0 H VAL A 16 3.698 1.919 3.889 1.00 0.00 H new ATOM 0 HA VAL A 16 4.731 -0.499 2.557 1.00 0.00 H new ATOM 0 HB VAL A 16 2.651 -1.446 2.997 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.761 -1.942 5.445 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.312 -2.087 4.585 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.985 -0.659 5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.065 -0.571 4.734 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.991 0.948 4.734 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.154 0.417 3.256 1.00 0.00 H new ATOM 262 N TYR A 17 3.084 -0.210 0.621 1.00 0.00 N ATOM 263 CA TYR A 17 2.466 -0.025 -0.682 1.00 0.00 C ATOM 264 C TYR A 17 1.579 -1.245 -0.997 1.00 0.00 C ATOM 265 O TYR A 17 1.491 -2.179 -0.196 1.00 0.00 O ATOM 266 CB TYR A 17 3.589 0.203 -1.713 1.00 0.00 C ATOM 267 CG TYR A 17 4.448 -1.008 -2.030 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.536 -1.340 -1.199 1.00 0.00 C ATOM 269 CD2 TYR A 17 4.173 -1.785 -3.173 1.00 0.00 C ATOM 270 CE1 TYR A 17 6.347 -2.449 -1.501 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.986 -2.891 -3.483 1.00 0.00 C ATOM 272 CZ TYR A 17 6.071 -3.229 -2.646 1.00 0.00 C ATOM 273 OH TYR A 17 6.836 -4.316 -2.934 1.00 0.00 O ATOM 0 H TYR A 17 3.430 -1.163 0.734 1.00 0.00 H new ATOM 0 HA TYR A 17 1.812 0.847 -0.708 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.139 0.559 -2.640 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.237 0.999 -1.347 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.748 -0.740 -0.326 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.339 -1.532 -3.811 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.178 -2.703 -0.860 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.779 -3.482 -4.363 1.00 0.00 H new ATOM 0 HH TYR A 17 6.508 -4.739 -3.755 1.00 0.00 H new ATOM 283 N TYR A 18 0.927 -1.249 -2.160 1.00 0.00 N ATOM 284 CA TYR A 18 0.098 -2.347 -2.651 1.00 0.00 C ATOM 285 C TYR A 18 0.671 -2.923 -3.950 1.00 0.00 C ATOM 286 O TYR A 18 0.905 -2.209 -4.927 1.00 0.00 O ATOM 287 CB TYR A 18 -1.371 -1.903 -2.763 1.00 0.00 C ATOM 288 CG TYR A 18 -2.012 -1.777 -1.394 1.00 0.00 C ATOM 289 CD1 TYR A 18 -1.716 -0.660 -0.587 1.00 0.00 C ATOM 290 CD2 TYR A 18 -2.786 -2.834 -0.870 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.105 -0.643 0.761 1.00 0.00 C ATOM 292 CE2 TYR A 18 -3.205 -2.803 0.472 1.00 0.00 C ATOM 293 CZ TYR A 18 -2.848 -1.714 1.297 1.00 0.00 C ATOM 294 OH TYR A 18 -3.223 -1.695 2.604 1.00 0.00 O ATOM 0 H TYR A 18 0.964 -0.461 -2.807 1.00 0.00 H new ATOM 0 HA TYR A 18 0.114 -3.165 -1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.426 -0.946 -3.283 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.927 -2.624 -3.363 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.189 0.184 -1.007 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.057 -3.668 -1.500 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.834 0.193 1.389 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.799 -3.611 0.871 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.729 -2.508 2.811 1.00 0.00 H new ATOM 304 N PHE A 19 0.894 -4.238 -3.938 1.00 0.00 N ATOM 305 CA PHE A 19 1.430 -5.045 -5.028 1.00 0.00 C ATOM 306 C PHE A 19 0.320 -5.939 -5.574 1.00 0.00 C ATOM 307 O PHE A 19 -0.257 -6.739 -4.839 1.00 0.00 O ATOM 308 CB PHE A 19 2.578 -5.907 -4.492 1.00 0.00 C ATOM 309 CG PHE A 19 3.143 -6.895 -5.494 1.00 0.00 C ATOM 310 CD1 PHE A 19 4.080 -6.473 -6.456 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.722 -8.239 -5.474 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.602 -7.392 -7.382 1.00 0.00 C ATOM 313 CE2 PHE A 19 3.256 -9.161 -6.393 1.00 0.00 C ATOM 314 CZ PHE A 19 4.193 -8.737 -7.348 1.00 0.00 C ATOM 0 H PHE A 19 0.691 -4.801 -3.112 1.00 0.00 H new ATOM 0 HA PHE A 19 1.803 -4.403 -5.826 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.381 -5.252 -4.155 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.226 -6.456 -3.618 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.398 -5.441 -6.482 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.987 -8.563 -4.751 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.318 -7.065 -8.121 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.945 -10.195 -6.364 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.600 -9.443 -8.056 1.00 0.00 H new ATOM 324 N ASN A 20 0.004 -5.800 -6.859 1.00 0.00 N ATOM 325 CA ASN A 20 -0.985 -6.626 -7.522 1.00 0.00 C ATOM 326 C ASN A 20 -0.422 -8.024 -7.834 1.00 0.00 C ATOM 327 O ASN A 20 0.177 -8.235 -8.889 1.00 0.00 O ATOM 328 CB ASN A 20 -1.494 -5.910 -8.772 1.00 0.00 C ATOM 329 CG ASN A 20 -2.695 -6.665 -9.299 1.00 0.00 C ATOM 330 OD1 ASN A 20 -2.542 -7.638 -10.030 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.879 -6.291 -8.865 1.00 0.00 N ATOM 0 H ASN A 20 0.434 -5.104 -7.469 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.833 -6.780 -6.854 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.766 -4.881 -8.535 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.711 -5.866 -9.529 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.711 -6.816 -9.135 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.966 -5.476 -8.258 1.00 0.00 H new ATOM 338 N HIS A 21 -0.644 -9.001 -6.951 1.00 0.00 N ATOM 339 CA HIS A 21 -0.130 -10.362 -7.138 1.00 0.00 C ATOM 340 C HIS A 21 -0.808 -11.165 -8.271 1.00 0.00 C ATOM 341 O HIS A 21 -0.469 -12.331 -8.458 1.00 0.00 O ATOM 342 CB HIS A 21 -0.062 -11.106 -5.789 1.00 0.00 C ATOM 343 CG HIS A 21 -1.360 -11.325 -5.047 1.00 0.00 C ATOM 344 ND1 HIS A 21 -1.519 -11.224 -3.681 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.554 -11.742 -5.570 1.00 0.00 C ATOM 346 CE1 HIS A 21 -2.796 -11.535 -3.399 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.465 -11.857 -4.517 1.00 0.00 N ATOM 0 H HIS A 21 -1.180 -8.874 -6.093 1.00 0.00 H new ATOM 0 HA HIS A 21 0.891 -10.260 -7.507 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.393 -12.081 -5.965 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.611 -10.553 -5.134 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -0.799 -10.961 -3.008 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.756 -11.946 -6.611 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.225 -11.527 -2.408 1.00 0.00 H new ATOM 355 N ILE A 22 -1.732 -10.567 -9.045 1.00 0.00 N ATOM 356 CA ILE A 22 -2.279 -11.168 -10.276 1.00 0.00 C ATOM 357 C ILE A 22 -1.476 -10.712 -11.515 1.00 0.00 C ATOM 358 O ILE A 22 -1.477 -11.403 -12.531 1.00 0.00 O ATOM 359 CB ILE A 22 -3.801 -10.862 -10.385 1.00 0.00 C ATOM 360 CG1 ILE A 22 -4.554 -11.550 -9.217 1.00 0.00 C ATOM 361 CG2 ILE A 22 -4.403 -11.309 -11.732 1.00 0.00 C ATOM 362 CD1 ILE A 22 -6.056 -11.243 -9.148 1.00 0.00 C ATOM 0 H ILE A 22 -2.122 -9.649 -8.833 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.174 -12.252 -10.231 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.919 -9.780 -10.326 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.422 -12.628 -9.304 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.092 -11.247 -8.277 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.466 -11.071 -11.752 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.899 -10.788 -12.546 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.270 -12.384 -11.851 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.496 -11.768 -8.300 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.203 -10.170 -9.026 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.537 -11.573 -10.069 1.00 0.00 H new ATOM 374 N THR A 23 -0.758 -9.580 -11.438 1.00 0.00 N ATOM 375 CA THR A 23 -0.113 -8.932 -12.601 1.00 0.00 C ATOM 376 C THR A 23 1.342 -8.510 -12.385 1.00 0.00 C ATOM 377 O THR A 23 2.060 -8.329 -13.367 1.00 0.00 O ATOM 378 CB THR A 23 -0.880 -7.666 -13.008 1.00 0.00 C ATOM 379 OG1 THR A 23 -0.911 -6.775 -11.916 1.00 0.00 O ATOM 380 CG2 THR A 23 -2.317 -7.939 -13.455 1.00 0.00 C ATOM 0 H THR A 23 -0.605 -9.081 -10.561 1.00 0.00 H new ATOM 0 HA THR A 23 -0.131 -9.703 -13.372 1.00 0.00 H new ATOM 0 HB THR A 23 -0.352 -7.242 -13.862 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.233 -7.245 -11.119 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.798 -7.000 -13.728 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.309 -8.606 -14.317 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.869 -8.406 -12.640 1.00 0.00 H new ATOM 388 N ASN A 24 1.783 -8.377 -11.127 1.00 0.00 N ATOM 389 CA ASN A 24 3.047 -7.798 -10.658 1.00 0.00 C ATOM 390 C ASN A 24 3.045 -6.253 -10.645 1.00 0.00 C ATOM 391 O ASN A 24 4.092 -5.662 -10.383 1.00 0.00 O ATOM 392 CB ASN A 24 4.288 -8.378 -11.372 1.00 0.00 C ATOM 393 CG ASN A 24 4.305 -9.894 -11.454 1.00 0.00 C ATOM 394 OD1 ASN A 24 4.770 -10.582 -10.558 1.00 0.00 O ATOM 395 ND2 ASN A 24 3.804 -10.446 -12.540 1.00 0.00 N ATOM 0 H ASN A 24 1.214 -8.700 -10.344 1.00 0.00 H new ATOM 0 HA ASN A 24 3.127 -8.108 -9.616 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.337 -7.970 -12.382 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.184 -8.043 -10.849 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.801 -11.461 -12.641 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.419 -9.858 -13.280 1.00 0.00 H new ATOM 402 N ALA A 25 1.909 -5.584 -10.916 1.00 0.00 N ATOM 403 CA ALA A 25 1.837 -4.122 -10.796 1.00 0.00 C ATOM 404 C ALA A 25 2.018 -3.648 -9.336 1.00 0.00 C ATOM 405 O ALA A 25 1.832 -4.415 -8.394 1.00 0.00 O ATOM 406 CB ALA A 25 0.510 -3.637 -11.393 1.00 0.00 C ATOM 0 H ALA A 25 1.041 -6.028 -11.215 1.00 0.00 H new ATOM 0 HA ALA A 25 2.663 -3.682 -11.355 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.448 -2.552 -11.308 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.458 -3.922 -12.444 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.320 -4.091 -10.852 1.00 0.00 H new ATOM 412 N SER A 26 2.354 -2.368 -9.134 1.00 0.00 N ATOM 413 CA SER A 26 2.630 -1.807 -7.803 1.00 0.00 C ATOM 414 C SER A 26 2.225 -0.336 -7.711 1.00 0.00 C ATOM 415 O SER A 26 2.636 0.448 -8.569 1.00 0.00 O ATOM 416 CB SER A 26 4.125 -1.915 -7.491 1.00 0.00 C ATOM 417 OG SER A 26 4.869 -1.129 -8.406 1.00 0.00 O ATOM 0 H SER A 26 2.443 -1.689 -9.890 1.00 0.00 H new ATOM 0 HA SER A 26 2.043 -2.379 -7.084 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.317 -1.581 -6.472 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.443 -2.956 -7.550 1.00 0.00 H new ATOM 0 HG SER A 26 4.299 -0.417 -8.764 1.00 0.00 H new ATOM 423 N GLN A 27 1.507 0.042 -6.649 1.00 0.00 N ATOM 424 CA GLN A 27 1.136 1.430 -6.350 1.00 0.00 C ATOM 425 C GLN A 27 1.245 1.685 -4.837 1.00 0.00 C ATOM 426 O GLN A 27 1.139 0.739 -4.062 1.00 0.00 O ATOM 427 CB GLN A 27 -0.268 1.709 -6.919 1.00 0.00 C ATOM 428 CG GLN A 27 -1.442 1.262 -6.027 1.00 0.00 C ATOM 429 CD GLN A 27 -2.799 1.406 -6.716 1.00 0.00 C ATOM 430 OE1 GLN A 27 -3.575 0.467 -6.811 1.00 0.00 O ATOM 431 NE2 GLN A 27 -3.143 2.571 -7.229 1.00 0.00 N ATOM 0 H GLN A 27 1.160 -0.623 -5.958 1.00 0.00 H new ATOM 0 HA GLN A 27 1.822 2.129 -6.829 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.361 2.779 -7.104 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.356 1.210 -7.884 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.296 0.222 -5.737 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.441 1.852 -5.110 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.508 3.366 -7.159 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.044 2.677 -7.695 1.00 0.00 H new ATOM 440 N PHE A 28 1.454 2.927 -4.389 1.00 0.00 N ATOM 441 CA PHE A 28 1.554 3.234 -2.949 1.00 0.00 C ATOM 442 C PHE A 28 0.195 3.576 -2.328 1.00 0.00 C ATOM 443 O PHE A 28 -0.012 3.393 -1.130 1.00 0.00 O ATOM 444 CB PHE A 28 2.593 4.338 -2.707 1.00 0.00 C ATOM 445 CG PHE A 28 4.002 3.797 -2.526 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.644 3.116 -3.579 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.661 3.934 -1.287 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.936 2.591 -3.401 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.956 3.414 -1.111 1.00 0.00 C ATOM 450 CZ PHE A 28 6.596 2.747 -2.171 1.00 0.00 C ATOM 0 H PHE A 28 1.558 3.739 -4.998 1.00 0.00 H new ATOM 0 HA PHE A 28 1.895 2.332 -2.441 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.581 5.031 -3.548 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.311 4.907 -1.821 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.141 2.997 -4.527 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.169 4.440 -0.470 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.422 2.067 -4.211 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.459 3.527 -0.162 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.594 2.355 -2.039 1.00 0.00 H new ATOM 460 N GLU A 29 -0.734 4.041 -3.159 1.00 0.00 N ATOM 461 CA GLU A 29 -2.101 4.404 -2.814 1.00 0.00 C ATOM 462 C GLU A 29 -2.854 3.210 -2.207 1.00 0.00 C ATOM 463 O GLU A 29 -3.176 2.245 -2.901 1.00 0.00 O ATOM 464 CB GLU A 29 -2.852 4.959 -4.045 1.00 0.00 C ATOM 465 CG GLU A 29 -2.061 5.957 -4.914 1.00 0.00 C ATOM 466 CD GLU A 29 -1.191 5.226 -5.947 1.00 0.00 C ATOM 467 OE1 GLU A 29 -1.744 4.857 -7.006 1.00 0.00 O ATOM 468 OE2 GLU A 29 -0.009 4.941 -5.630 1.00 0.00 O ATOM 0 H GLU A 29 -0.538 4.182 -4.150 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.057 5.191 -2.061 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.155 4.120 -4.672 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.764 5.447 -3.702 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.753 6.626 -5.426 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.430 6.577 -4.277 1.00 0.00 H new ATOM 475 N ARG A 30 -3.146 3.277 -0.899 1.00 0.00 N ATOM 476 CA ARG A 30 -4.041 2.329 -0.226 1.00 0.00 C ATOM 477 C ARG A 30 -5.408 2.387 -0.943 1.00 0.00 C ATOM 478 O ARG A 30 -5.992 3.471 -0.999 1.00 0.00 O ATOM 479 CB ARG A 30 -4.103 2.678 1.276 1.00 0.00 C ATOM 480 CG ARG A 30 -4.808 1.673 2.212 1.00 0.00 C ATOM 481 CD ARG A 30 -6.299 1.476 1.920 1.00 0.00 C ATOM 482 NE ARG A 30 -7.017 0.739 2.980 1.00 0.00 N ATOM 483 CZ ARG A 30 -8.195 0.143 2.817 1.00 0.00 C ATOM 484 NH1 ARG A 30 -8.792 0.067 1.660 1.00 0.00 N ATOM 485 NH2 ARG A 30 -8.877 -0.381 3.803 1.00 0.00 N ATOM 0 H ARG A 30 -2.766 3.992 -0.279 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.685 1.300 -0.283 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.082 2.811 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.604 3.641 1.377 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.305 0.709 2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.693 2.012 3.242 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.767 2.452 1.787 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.408 0.939 0.978 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.580 0.683 3.900 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.355 0.475 0.833 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.695 -0.400 1.582 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.509 -0.344 4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.776 -0.826 3.621 1.00 0.00 H new ATOM 499 N PRO A 31 -5.922 1.270 -1.501 1.00 0.00 N ATOM 500 CA PRO A 31 -7.140 1.270 -2.319 1.00 0.00 C ATOM 501 C PRO A 31 -8.401 1.722 -1.554 1.00 0.00 C ATOM 502 O PRO A 31 -8.405 1.823 -0.329 1.00 0.00 O ATOM 503 CB PRO A 31 -7.249 -0.147 -2.894 1.00 0.00 C ATOM 504 CG PRO A 31 -6.399 -1.010 -1.963 1.00 0.00 C ATOM 505 CD PRO A 31 -5.324 -0.058 -1.460 1.00 0.00 C ATOM 0 HA PRO A 31 -7.071 2.011 -3.115 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.284 -0.488 -2.914 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.880 -0.188 -3.919 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.991 -1.414 -1.142 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.965 -1.859 -2.491 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.015 -0.317 -0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.434 -0.106 -2.087 1.00 0.00 H new ATOM 513 N SER A 32 -9.496 1.974 -2.279 1.00 0.00 N ATOM 514 CA SER A 32 -10.725 2.614 -1.786 1.00 0.00 C ATOM 515 C SER A 32 -11.550 1.832 -0.735 1.00 0.00 C ATOM 516 O SER A 32 -12.538 1.175 -1.089 1.00 0.00 O ATOM 517 CB SER A 32 -11.595 2.991 -2.994 1.00 0.00 C ATOM 518 OG SER A 32 -12.009 1.813 -3.654 1.00 0.00 O ATOM 0 H SER A 32 -9.555 1.728 -3.267 1.00 0.00 H new ATOM 0 HA SER A 32 -10.393 3.489 -1.228 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.463 3.563 -2.667 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.033 3.627 -3.678 1.00 0.00 H new ATOM 0 HG SER A 32 -12.399 1.193 -3.003 1.00 0.00 H new ATOM 524 N GLY A 33 -11.172 1.961 0.546 1.00 0.00 N ATOM 525 CA GLY A 33 -11.884 1.516 1.763 1.00 0.00 C ATOM 526 C GLY A 33 -12.128 0.019 1.926 1.00 0.00 C ATOM 527 O GLY A 33 -13.253 -0.423 1.608 1.00 0.00 O ATOM 528 OXT GLY A 33 -11.215 -0.695 2.403 1.00 0.00 O ATOM 0 H GLY A 33 -10.290 2.415 0.781 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -11.319 1.861 2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -12.850 2.020 1.791 1.00 0.00 H new TER 532 GLY A 33