USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 289 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 GLU N :NH3+ -159:sc= -0.312 (180deg=-1.09) USER MOD Single : A 4 LYS NZ :NH3+ 137:sc= 1.43 (180deg=-0.239) USER MOD Single : A 9 LYS NZ :NH3+ 147:sc= -0.206 (180deg=-1.52!) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0129 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -14! C(o=-14!,f=-26!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= -3.14! (180deg=-3.25!) USER MOD Single : A 25 ASN : amide:sc= -1.04 X(o=-1,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 156:sc= 0.109 USER MOD Single : A 36 SER OG : rot -23:sc= 0.47 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.269 -10.132 -3.920 1.00 0.00 N ATOM 2 CA GLU A 1 -3.962 -8.834 -4.127 1.00 0.00 C ATOM 3 C GLU A 1 -3.078 -7.858 -4.896 1.00 0.00 C ATOM 4 O GLU A 1 -2.013 -7.465 -4.422 1.00 0.00 O ATOM 5 CB GLU A 1 -4.326 -8.253 -2.759 1.00 0.00 C ATOM 6 CG GLU A 1 -4.837 -9.293 -1.777 1.00 0.00 C ATOM 7 CD GLU A 1 -6.179 -9.870 -2.184 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.882 -9.226 -2.990 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.526 -10.967 -1.698 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.972 -10.874 -3.729 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.729 -10.378 -4.774 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.620 -10.054 -3.111 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.864 -8.997 -4.717 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.449 -7.764 -2.335 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.087 -7.484 -2.890 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.108 -10.100 -1.696 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.924 -8.842 -0.789 1.00 0.00 H new ATOM 18 N LEU A 2 -3.527 -7.474 -6.086 1.00 0.00 N ATOM 19 CA LEU A 2 -2.773 -6.546 -6.919 1.00 0.00 C ATOM 20 C LEU A 2 -3.104 -5.102 -6.572 1.00 0.00 C ATOM 21 O LEU A 2 -2.213 -4.261 -6.469 1.00 0.00 O ATOM 22 CB LEU A 2 -3.048 -6.813 -8.399 1.00 0.00 C ATOM 23 CG LEU A 2 -2.423 -8.095 -8.948 1.00 0.00 C ATOM 24 CD1 LEU A 2 -3.502 -9.068 -9.395 1.00 0.00 C ATOM 25 CD2 LEU A 2 -1.478 -7.776 -10.096 1.00 0.00 C ATOM 0 H LEU A 2 -4.407 -7.790 -6.494 1.00 0.00 H new ATOM 0 HA LEU A 2 -1.713 -6.705 -6.724 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.126 -6.858 -8.551 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.679 -5.968 -8.980 1.00 0.00 H new ATOM 0 HG LEU A 2 -1.848 -8.567 -8.151 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.037 -9.974 -9.783 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.138 -9.321 -8.547 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.106 -8.607 -10.177 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.041 -8.700 -10.475 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -2.030 -7.281 -10.895 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.684 -7.118 -9.742 1.00 0.00 H new ATOM 37 N PRO A 3 -4.394 -4.800 -6.384 1.00 0.00 N ATOM 38 CA PRO A 3 -4.850 -3.450 -6.041 1.00 0.00 C ATOM 39 C PRO A 3 -4.076 -2.854 -4.868 1.00 0.00 C ATOM 40 O PRO A 3 -4.555 -2.848 -3.734 1.00 0.00 O ATOM 41 CB PRO A 3 -6.309 -3.668 -5.652 1.00 0.00 C ATOM 42 CG PRO A 3 -6.729 -4.873 -6.416 1.00 0.00 C ATOM 43 CD PRO A 3 -5.514 -5.754 -6.490 1.00 0.00 C ATOM 0 HA PRO A 3 -4.706 -2.749 -6.863 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -6.413 -3.824 -4.578 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -6.921 -2.803 -5.909 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.553 -5.384 -5.918 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.077 -4.602 -7.413 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.497 -6.485 -5.681 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.479 -6.313 -7.425 1.00 0.00 H new ATOM 51 N LYS A 4 -2.874 -2.363 -5.147 1.00 0.00 N ATOM 52 CA LYS A 4 -2.031 -1.774 -4.116 1.00 0.00 C ATOM 53 C LYS A 4 -1.487 -0.413 -4.543 1.00 0.00 C ATOM 54 O LYS A 4 -0.284 -0.168 -4.472 1.00 0.00 O ATOM 55 CB LYS A 4 -0.871 -2.715 -3.786 1.00 0.00 C ATOM 56 CG LYS A 4 -0.721 -2.992 -2.302 1.00 0.00 C ATOM 57 CD LYS A 4 -1.574 -4.170 -1.871 1.00 0.00 C ATOM 58 CE LYS A 4 -0.733 -5.275 -1.260 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.017 -6.065 -2.299 1.00 0.00 N ATOM 0 H LYS A 4 -2.462 -2.362 -6.080 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.647 -1.627 -3.229 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.018 -3.659 -4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.056 -2.282 -4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.325 -3.194 -2.072 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.007 -2.107 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.318 -3.836 -1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.118 -4.560 -2.731 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.009 -4.841 -0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.372 -5.937 -0.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.960 -6.241 -1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.504 -6.973 -2.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.006 -5.534 -3.193 1.00 0.00 H new ATOM 73 N LEU A 5 -2.378 0.472 -4.980 1.00 0.00 N ATOM 74 CA LEU A 5 -1.971 1.807 -5.398 1.00 0.00 C ATOM 75 C LEU A 5 -3.019 2.876 -5.050 1.00 0.00 C ATOM 76 O LEU A 5 -3.213 3.815 -5.822 1.00 0.00 O ATOM 77 CB LEU A 5 -1.701 1.830 -6.905 1.00 0.00 C ATOM 78 CG LEU A 5 -1.186 0.516 -7.498 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.773 0.289 -8.882 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.334 0.516 -7.556 1.00 0.00 C ATOM 0 H LEU A 5 -3.379 0.290 -5.053 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.059 2.046 -4.851 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.623 2.104 -7.418 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.973 2.614 -7.115 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.505 -0.301 -6.851 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.396 -0.650 -9.288 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.860 0.244 -8.813 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.485 1.110 -9.539 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.682 -0.426 -7.980 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.674 1.343 -8.180 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.737 0.631 -6.550 1.00 0.00 H new ATOM 92 N PRO A 6 -3.717 2.775 -3.893 1.00 0.00 N ATOM 93 CA PRO A 6 -4.722 3.750 -3.498 1.00 0.00 C ATOM 94 C PRO A 6 -4.191 4.746 -2.466 1.00 0.00 C ATOM 95 O PRO A 6 -3.041 4.658 -2.038 1.00 0.00 O ATOM 96 CB PRO A 6 -5.773 2.849 -2.868 1.00 0.00 C ATOM 97 CG PRO A 6 -4.980 1.772 -2.191 1.00 0.00 C ATOM 98 CD PRO A 6 -3.617 1.727 -2.863 1.00 0.00 C ATOM 0 HA PRO A 6 -5.073 4.368 -4.324 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.390 3.396 -2.155 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.445 2.435 -3.620 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.877 1.982 -1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.484 0.810 -2.279 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.812 1.932 -2.157 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.416 0.749 -3.301 1.00 0.00 H new ATOM 106 N ASP A 7 -5.040 5.688 -2.063 1.00 0.00 N ATOM 107 CA ASP A 7 -4.659 6.692 -1.074 1.00 0.00 C ATOM 108 C ASP A 7 -5.810 7.664 -0.815 1.00 0.00 C ATOM 109 O ASP A 7 -6.286 8.330 -1.734 1.00 0.00 O ATOM 110 CB ASP A 7 -3.418 7.455 -1.541 1.00 0.00 C ATOM 111 CG ASP A 7 -3.350 7.580 -3.052 1.00 0.00 C ATOM 112 OD1 ASP A 7 -4.000 8.494 -3.601 1.00 0.00 O ATOM 113 OD2 ASP A 7 -2.647 6.764 -3.683 1.00 0.00 O ATOM 0 H ASP A 7 -5.996 5.777 -2.406 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.426 6.179 -0.141 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.418 8.450 -1.097 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.524 6.945 -1.181 1.00 0.00 H new ATOM 118 N ASP A 8 -6.259 7.740 0.437 1.00 0.00 N ATOM 119 CA ASP A 8 -7.359 8.635 0.798 1.00 0.00 C ATOM 120 C ASP A 8 -7.472 8.807 2.313 1.00 0.00 C ATOM 121 O ASP A 8 -8.541 9.136 2.829 1.00 0.00 O ATOM 122 CB ASP A 8 -8.679 8.103 0.237 1.00 0.00 C ATOM 123 CG ASP A 8 -8.852 8.428 -1.234 1.00 0.00 C ATOM 124 OD1 ASP A 8 -9.039 9.618 -1.561 1.00 0.00 O ATOM 125 OD2 ASP A 8 -8.799 7.491 -2.059 1.00 0.00 O ATOM 0 H ASP A 8 -5.882 7.197 1.214 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.146 9.611 0.363 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.721 7.023 0.375 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.509 8.529 0.801 1.00 0.00 H new ATOM 130 N LYS A 9 -6.366 8.593 3.018 1.00 0.00 N ATOM 131 CA LYS A 9 -6.337 8.733 4.465 1.00 0.00 C ATOM 132 C LYS A 9 -7.215 7.688 5.147 1.00 0.00 C ATOM 133 O LYS A 9 -7.425 7.733 6.359 1.00 0.00 O ATOM 134 CB LYS A 9 -6.796 10.129 4.852 1.00 0.00 C ATOM 135 CG LYS A 9 -6.001 11.242 4.189 1.00 0.00 C ATOM 136 CD LYS A 9 -6.917 12.230 3.485 1.00 0.00 C ATOM 137 CE LYS A 9 -6.663 13.656 3.948 1.00 0.00 C ATOM 138 NZ LYS A 9 -5.209 13.954 4.064 1.00 0.00 N ATOM 0 H LYS A 9 -5.474 8.320 2.605 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.312 8.576 4.800 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.848 10.241 4.590 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.723 10.238 5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.407 11.764 4.939 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.302 10.814 3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.765 12.164 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.956 11.964 3.677 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.121 14.352 3.245 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.144 13.815 4.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.039 14.952 3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.894 13.771 5.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.677 13.347 3.408 1.00 0.00 H new ATOM 152 N VAL A 10 -7.723 6.748 4.361 1.00 0.00 N ATOM 153 CA VAL A 10 -8.574 5.689 4.881 1.00 0.00 C ATOM 154 C VAL A 10 -8.031 4.332 4.462 1.00 0.00 C ATOM 155 O VAL A 10 -7.561 3.556 5.294 1.00 0.00 O ATOM 156 CB VAL A 10 -10.022 5.848 4.382 1.00 0.00 C ATOM 157 CG1 VAL A 10 -10.815 4.567 4.589 1.00 0.00 C ATOM 158 CG2 VAL A 10 -10.695 7.018 5.083 1.00 0.00 C ATOM 0 H VAL A 10 -7.559 6.699 3.356 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.576 5.759 5.969 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.995 6.053 3.312 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.834 4.707 4.228 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.343 3.754 4.037 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -10.837 4.320 5.650 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.718 7.119 4.721 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.706 6.840 6.158 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -10.143 7.934 4.873 1.00 0.00 H new ATOM 168 N LEU A 11 -8.070 4.074 3.158 1.00 0.00 N ATOM 169 CA LEU A 11 -7.559 2.829 2.587 1.00 0.00 C ATOM 170 C LEU A 11 -7.831 1.627 3.493 1.00 0.00 C ATOM 171 O LEU A 11 -8.588 1.715 4.459 1.00 0.00 O ATOM 172 CB LEU A 11 -6.052 2.953 2.314 1.00 0.00 C ATOM 173 CG LEU A 11 -5.297 3.953 3.197 1.00 0.00 C ATOM 174 CD1 LEU A 11 -3.897 3.446 3.492 1.00 0.00 C ATOM 175 CD2 LEU A 11 -5.240 5.320 2.528 1.00 0.00 C ATOM 0 H LEU A 11 -8.455 4.719 2.468 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.087 2.658 1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.597 1.970 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.913 3.239 1.272 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.834 4.055 4.140 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.374 4.167 4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.958 2.490 4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.352 3.317 2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.700 6.017 3.169 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.726 5.235 1.571 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.253 5.688 2.364 1.00 0.00 H new ATOM 187 N ILE A 12 -7.208 0.500 3.164 1.00 0.00 N ATOM 188 CA ILE A 12 -7.366 -0.724 3.933 1.00 0.00 C ATOM 189 C ILE A 12 -6.023 -1.396 4.168 1.00 0.00 C ATOM 190 O ILE A 12 -5.358 -1.819 3.221 1.00 0.00 O ATOM 191 CB ILE A 12 -8.282 -1.747 3.237 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.313 -1.539 1.721 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.682 -1.691 3.816 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.820 -2.743 0.948 1.00 0.00 C ATOM 0 H ILE A 12 -6.584 0.412 2.362 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.820 -0.421 4.877 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.869 -2.739 3.422 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.333 -1.309 1.412 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.700 -0.675 1.466 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.314 -2.421 3.311 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.645 -1.919 4.881 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -10.095 -0.693 3.673 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.866 -2.533 -0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.790 -2.960 1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.448 -3.604 1.176 1.00 0.00 H new ATOM 206 N ARG A 13 -5.634 -1.517 5.428 1.00 0.00 N ATOM 207 CA ARG A 13 -4.378 -2.167 5.766 1.00 0.00 C ATOM 208 C ARG A 13 -4.433 -3.635 5.369 1.00 0.00 C ATOM 209 O ARG A 13 -3.400 -4.289 5.226 1.00 0.00 O ATOM 210 CB ARG A 13 -4.099 -2.037 7.261 1.00 0.00 C ATOM 211 CG ARG A 13 -3.056 -0.982 7.593 1.00 0.00 C ATOM 212 CD ARG A 13 -3.063 -0.637 9.074 1.00 0.00 C ATOM 213 NE ARG A 13 -3.054 0.806 9.298 1.00 0.00 N ATOM 214 CZ ARG A 13 -4.116 1.585 9.125 1.00 0.00 C ATOM 215 NH1 ARG A 13 -5.268 1.061 8.730 1.00 0.00 N ATOM 216 NH2 ARG A 13 -4.029 2.889 9.348 1.00 0.00 N ATOM 0 H ARG A 13 -6.166 -1.176 6.228 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.571 -1.680 5.219 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.028 -1.793 7.776 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.765 -3.001 7.645 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.068 -1.343 7.307 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.248 -0.083 7.008 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.945 -1.072 9.544 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.193 -1.084 9.555 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.183 1.240 9.605 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.340 0.058 8.558 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.082 1.661 8.598 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.145 3.296 9.653 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.846 3.485 9.214 1.00 0.00 H new ATOM 230 N SER A 14 -5.658 -4.133 5.193 1.00 0.00 N ATOM 231 CA SER A 14 -5.898 -5.521 4.804 1.00 0.00 C ATOM 232 C SER A 14 -4.707 -6.108 4.064 1.00 0.00 C ATOM 233 O SER A 14 -3.828 -6.728 4.664 1.00 0.00 O ATOM 234 CB SER A 14 -7.144 -5.608 3.921 1.00 0.00 C ATOM 235 OG SER A 14 -7.303 -6.911 3.386 1.00 0.00 O ATOM 0 H SER A 14 -6.510 -3.585 5.316 1.00 0.00 H new ATOM 0 HA SER A 14 -6.050 -6.100 5.715 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.025 -5.341 4.504 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.069 -4.885 3.109 1.00 0.00 H new ATOM 0 HG SER A 14 -8.108 -6.939 2.827 1.00 0.00 H new ATOM 241 N ARG A 15 -4.687 -5.901 2.761 1.00 0.00 N ATOM 242 CA ARG A 15 -3.604 -6.402 1.926 1.00 0.00 C ATOM 243 C ARG A 15 -3.837 -6.021 0.478 1.00 0.00 C ATOM 244 O ARG A 15 -3.509 -6.771 -0.442 1.00 0.00 O ATOM 245 CB ARG A 15 -3.478 -7.922 2.057 1.00 0.00 C ATOM 246 CG ARG A 15 -4.801 -8.625 2.318 1.00 0.00 C ATOM 247 CD ARG A 15 -4.685 -10.126 2.109 1.00 0.00 C ATOM 248 NE ARG A 15 -5.820 -10.665 1.366 1.00 0.00 N ATOM 249 CZ ARG A 15 -6.202 -11.937 1.427 1.00 0.00 C ATOM 250 NH1 ARG A 15 -5.542 -12.792 2.197 1.00 0.00 N ATOM 251 NH2 ARG A 15 -7.243 -12.354 0.718 1.00 0.00 N ATOM 0 H ARG A 15 -5.409 -5.389 2.254 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.673 -5.948 2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.039 -8.321 1.143 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.788 -8.152 2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.127 -8.423 3.338 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.566 -8.222 1.654 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.763 -10.347 1.572 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.617 -10.622 3.077 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.349 -10.031 0.767 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.741 -12.474 2.743 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.835 -13.768 2.244 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.752 -11.698 0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.535 -13.330 0.766 1.00 0.00 H new ATOM 265 N SER A 16 -4.404 -4.843 0.291 1.00 0.00 N ATOM 266 CA SER A 16 -4.693 -4.338 -1.045 1.00 0.00 C ATOM 267 C SER A 16 -4.843 -2.825 -1.036 1.00 0.00 C ATOM 268 O SER A 16 -5.701 -2.272 -1.724 1.00 0.00 O ATOM 269 CB SER A 16 -5.960 -4.993 -1.599 1.00 0.00 C ATOM 270 OG SER A 16 -6.733 -5.569 -0.560 1.00 0.00 O ATOM 0 H SER A 16 -4.675 -4.215 1.047 1.00 0.00 H new ATOM 0 HA SER A 16 -3.853 -4.592 -1.692 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.555 -4.250 -2.130 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.689 -5.761 -2.323 1.00 0.00 H new ATOM 0 HG SER A 16 -7.538 -5.979 -0.940 1.00 0.00 H new ATOM 276 N ASN A 17 -4.002 -2.156 -0.255 1.00 0.00 N ATOM 277 CA ASN A 17 -4.049 -0.707 -0.164 1.00 0.00 C ATOM 278 C ASN A 17 -2.739 -0.121 0.365 1.00 0.00 C ATOM 279 O ASN A 17 -1.936 -0.812 0.991 1.00 0.00 O ATOM 280 CB ASN A 17 -5.209 -0.285 0.729 1.00 0.00 C ATOM 281 CG ASN A 17 -6.304 0.422 -0.047 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.624 1.579 0.223 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.889 -0.278 -1.012 1.00 0.00 N ATOM 0 H ASN A 17 -3.283 -2.595 0.321 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.197 -0.316 -1.171 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.625 -1.164 1.221 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.839 0.374 1.514 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.637 0.141 -1.565 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.591 -1.235 -1.201 1.00 0.00 H new ATOM 290 N CYS A 18 -2.550 1.170 0.107 1.00 0.00 N ATOM 291 CA CYS A 18 -1.362 1.907 0.539 1.00 0.00 C ATOM 292 C CYS A 18 -1.764 3.329 0.909 1.00 0.00 C ATOM 293 O CYS A 18 -2.664 3.900 0.294 1.00 0.00 O ATOM 294 CB CYS A 18 -0.319 1.947 -0.581 1.00 0.00 C ATOM 295 SG CYS A 18 -0.624 0.768 -1.933 1.00 0.00 S ATOM 0 H CYS A 18 -3.220 1.739 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.927 1.404 1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.286 2.955 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.663 1.745 -0.154 1.00 0.00 H new ATOM 300 N PRO A 19 -1.111 3.931 1.909 1.00 0.00 N ATOM 301 CA PRO A 19 -1.431 5.293 2.328 1.00 0.00 C ATOM 302 C PRO A 19 -1.110 6.303 1.235 1.00 0.00 C ATOM 303 O PRO A 19 -1.012 5.947 0.061 1.00 0.00 O ATOM 304 CB PRO A 19 -0.547 5.514 3.561 1.00 0.00 C ATOM 305 CG PRO A 19 0.559 4.527 3.429 1.00 0.00 C ATOM 306 CD PRO A 19 -0.016 3.346 2.697 1.00 0.00 C ATOM 0 HA PRO A 19 -2.492 5.425 2.539 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.163 6.534 3.593 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.108 5.356 4.482 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.398 4.954 2.880 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.936 4.232 4.408 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.727 2.869 2.059 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.380 2.585 3.387 1.00 0.00 H new ATOM 314 N LYS A 20 -0.950 7.559 1.619 1.00 0.00 N ATOM 315 CA LYS A 20 -0.637 8.612 0.666 1.00 0.00 C ATOM 316 C LYS A 20 0.861 8.640 0.383 1.00 0.00 C ATOM 317 O LYS A 20 1.675 8.529 1.301 1.00 0.00 O ATOM 318 CB LYS A 20 -1.075 9.957 1.225 1.00 0.00 C ATOM 319 CG LYS A 20 -0.406 10.280 2.544 1.00 0.00 C ATOM 320 CD LYS A 20 -0.720 11.695 2.998 1.00 0.00 C ATOM 321 CE LYS A 20 0.115 12.087 4.206 1.00 0.00 C ATOM 322 NZ LYS A 20 -0.010 13.537 4.517 1.00 0.00 N ATOM 0 H LYS A 20 -1.032 7.875 2.585 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.169 8.414 -0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.844 10.740 0.503 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.157 9.956 1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.737 9.572 3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.673 10.160 2.445 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.531 12.391 2.181 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.779 11.773 3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.199 11.502 5.070 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.161 11.844 4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.574 13.766 5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.313 14.096 3.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.004 13.764 4.720 1.00 0.00 H new ATOM 336 N GLY A 21 1.224 8.784 -0.886 1.00 0.00 N ATOM 337 CA GLY A 21 2.629 8.816 -1.247 1.00 0.00 C ATOM 338 C GLY A 21 3.412 7.751 -0.510 1.00 0.00 C ATOM 339 O GLY A 21 4.218 8.054 0.369 1.00 0.00 O ATOM 0 H GLY A 21 0.575 8.879 -1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.734 8.668 -2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.043 9.798 -1.018 1.00 0.00 H new ATOM 343 N LYS A 22 3.145 6.500 -0.854 1.00 0.00 N ATOM 344 CA LYS A 22 3.791 5.369 -0.212 1.00 0.00 C ATOM 345 C LYS A 22 4.558 4.515 -1.213 1.00 0.00 C ATOM 346 O LYS A 22 4.775 4.916 -2.357 1.00 0.00 O ATOM 347 CB LYS A 22 2.730 4.526 0.479 1.00 0.00 C ATOM 348 CG LYS A 22 1.411 4.509 -0.271 1.00 0.00 C ATOM 349 CD LYS A 22 1.580 4.081 -1.731 1.00 0.00 C ATOM 350 CE LYS A 22 2.291 2.742 -1.863 1.00 0.00 C ATOM 351 NZ LYS A 22 3.108 2.672 -3.105 1.00 0.00 N ATOM 0 H LYS A 22 2.478 6.243 -1.582 1.00 0.00 H new ATOM 0 HA LYS A 22 4.510 5.747 0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.096 3.505 0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.565 4.911 1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.721 3.829 0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.962 5.502 -0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.600 4.017 -2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.144 4.844 -2.268 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.933 2.584 -0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.555 1.938 -1.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.731 1.840 -3.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.480 2.593 -3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.685 3.533 -3.190 1.00 0.00 H new ATOM 365 N VAL A 23 4.962 3.330 -0.768 1.00 0.00 N ATOM 366 CA VAL A 23 5.700 2.401 -1.602 1.00 0.00 C ATOM 367 C VAL A 23 5.650 0.990 -1.031 1.00 0.00 C ATOM 368 O VAL A 23 6.067 0.752 0.098 1.00 0.00 O ATOM 369 CB VAL A 23 7.163 2.822 -1.752 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.408 3.310 -3.161 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.537 3.888 -0.735 1.00 0.00 C ATOM 0 H VAL A 23 4.786 2.992 0.178 1.00 0.00 H new ATOM 0 HA VAL A 23 5.223 2.413 -2.582 1.00 0.00 H new ATOM 0 HB VAL A 23 7.797 1.956 -1.561 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.451 3.610 -3.266 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.188 2.509 -3.867 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.763 4.164 -3.368 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.583 4.166 -0.867 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.907 4.766 -0.879 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.390 3.498 0.272 1.00 0.00 H new ATOM 381 N TRP A 24 5.140 0.055 -1.813 1.00 0.00 N ATOM 382 CA TRP A 24 5.035 -1.320 -1.371 1.00 0.00 C ATOM 383 C TRP A 24 6.401 -1.960 -1.207 1.00 0.00 C ATOM 384 O TRP A 24 7.420 -1.440 -1.661 1.00 0.00 O ATOM 385 CB TRP A 24 4.189 -2.105 -2.365 1.00 0.00 C ATOM 386 CG TRP A 24 4.408 -3.591 -2.387 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.331 -4.279 -3.120 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.664 -4.571 -1.668 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.189 -5.629 -2.916 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.172 -5.834 -2.027 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.617 -4.505 -0.760 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.660 -7.017 -1.508 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.114 -5.680 -0.239 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.633 -6.920 -0.616 1.00 0.00 C ATOM 0 H TRP A 24 4.793 0.225 -2.757 1.00 0.00 H new ATOM 0 HA TRP A 24 4.555 -1.334 -0.393 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.138 -1.916 -2.146 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.382 -1.714 -3.364 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.067 -3.826 -3.768 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.750 -6.359 -3.356 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.203 -3.552 -0.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.060 -7.977 -1.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.304 -5.639 0.474 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.213 -7.820 -0.193 1.00 0.00 H new ATOM 405 N ASN A 25 6.390 -3.087 -0.529 1.00 0.00 N ATOM 406 CA ASN A 25 7.598 -3.843 -0.247 1.00 0.00 C ATOM 407 C ASN A 25 7.310 -5.333 -0.320 1.00 0.00 C ATOM 408 O ASN A 25 6.209 -5.739 -0.654 1.00 0.00 O ATOM 409 CB ASN A 25 8.137 -3.481 1.140 1.00 0.00 C ATOM 410 CG ASN A 25 9.631 -3.707 1.259 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.407 -3.276 0.404 1.00 0.00 O ATOM 412 ND2 ASN A 25 10.043 -4.390 2.322 1.00 0.00 N ATOM 0 H ASN A 25 5.540 -3.509 -0.155 1.00 0.00 H new ATOM 0 HA ASN A 25 8.351 -3.591 -0.994 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.913 -2.436 1.352 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.621 -4.077 1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.037 -4.576 2.455 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.365 -4.728 3.005 1.00 0.00 H new ATOM 419 N GLY A 26 8.306 -6.140 -0.014 1.00 0.00 N ATOM 420 CA GLY A 26 8.142 -7.580 -0.064 1.00 0.00 C ATOM 421 C GLY A 26 6.727 -8.069 0.225 1.00 0.00 C ATOM 422 O GLY A 26 6.293 -9.059 -0.365 1.00 0.00 O ATOM 0 H GLY A 26 9.234 -5.826 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.439 -7.932 -1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.823 -8.035 0.655 1.00 0.00 H new ATOM 426 N PHE A 27 6.000 -7.405 1.130 1.00 0.00 N ATOM 427 CA PHE A 27 4.647 -7.837 1.453 1.00 0.00 C ATOM 428 C PHE A 27 3.848 -6.752 2.176 1.00 0.00 C ATOM 429 O PHE A 27 3.162 -7.042 3.155 1.00 0.00 O ATOM 430 CB PHE A 27 4.690 -9.104 2.311 1.00 0.00 C ATOM 431 CG PHE A 27 4.411 -10.361 1.536 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.126 -10.660 1.112 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.435 -11.244 1.230 1.00 0.00 C ATOM 434 CE1 PHE A 27 2.867 -11.815 0.397 1.00 0.00 C ATOM 435 CE2 PHE A 27 5.183 -12.400 0.515 1.00 0.00 C ATOM 436 CZ PHE A 27 3.898 -12.686 0.098 1.00 0.00 C ATOM 0 H PHE A 27 6.322 -6.583 1.640 1.00 0.00 H new ATOM 0 HA PHE A 27 4.142 -8.044 0.510 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.672 -9.184 2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.961 -9.013 3.116 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.317 -9.983 1.343 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.442 -11.026 1.554 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.861 -12.036 0.073 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.990 -13.079 0.283 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.699 -13.589 -0.461 1.00 0.00 H new ATOM 446 N ASP A 28 3.930 -5.508 1.704 1.00 0.00 N ATOM 447 CA ASP A 28 3.192 -4.413 2.349 1.00 0.00 C ATOM 448 C ASP A 28 3.240 -3.129 1.535 1.00 0.00 C ATOM 449 O ASP A 28 4.264 -2.798 0.954 1.00 0.00 O ATOM 450 CB ASP A 28 3.763 -4.127 3.729 1.00 0.00 C ATOM 451 CG ASP A 28 3.257 -5.088 4.787 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.026 -5.280 4.875 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.092 -5.649 5.527 1.00 0.00 O ATOM 0 H ASP A 28 4.487 -5.233 0.895 1.00 0.00 H new ATOM 0 HA ASP A 28 2.155 -4.740 2.425 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.851 -4.182 3.685 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.507 -3.108 4.019 1.00 0.00 H new ATOM 458 N CYS A 29 2.122 -2.408 1.508 1.00 0.00 N ATOM 459 CA CYS A 29 2.030 -1.154 0.768 1.00 0.00 C ATOM 460 C CYS A 29 2.098 0.033 1.719 1.00 0.00 C ATOM 461 O CYS A 29 1.106 0.387 2.351 1.00 0.00 O ATOM 462 CB CYS A 29 0.726 -1.106 -0.011 1.00 0.00 C ATOM 463 SG CYS A 29 0.901 -0.551 -1.735 1.00 0.00 S ATOM 0 H CYS A 29 1.264 -2.673 1.992 1.00 0.00 H new ATOM 0 HA CYS A 29 2.870 -1.100 0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.277 -2.099 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.034 -0.440 0.504 1.00 0.00 H new ATOM 468 N LYS A 30 3.274 0.638 1.826 1.00 0.00 N ATOM 469 CA LYS A 30 3.463 1.771 2.717 1.00 0.00 C ATOM 470 C LYS A 30 4.737 2.548 2.391 1.00 0.00 C ATOM 471 O LYS A 30 5.738 1.969 1.982 1.00 0.00 O ATOM 472 CB LYS A 30 3.512 1.280 4.157 1.00 0.00 C ATOM 473 CG LYS A 30 2.320 1.739 4.978 1.00 0.00 C ATOM 474 CD LYS A 30 1.196 0.706 5.062 1.00 0.00 C ATOM 475 CE LYS A 30 1.700 -0.725 4.970 1.00 0.00 C ATOM 476 NZ LYS A 30 0.725 -1.696 5.538 1.00 0.00 N ATOM 0 H LYS A 30 4.108 0.363 1.308 1.00 0.00 H new ATOM 0 HA LYS A 30 2.621 2.449 2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.553 0.191 4.163 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.429 1.636 4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.656 1.980 5.987 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.925 2.658 4.546 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.658 0.837 6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.482 0.887 4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.895 -0.975 3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.648 -0.810 5.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.107 -2.660 5.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.558 -1.474 6.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.172 -1.633 5.015 1.00 0.00 H new ATOM 490 N SER A 31 4.692 3.858 2.593 1.00 0.00 N ATOM 491 CA SER A 31 5.844 4.722 2.337 1.00 0.00 C ATOM 492 C SER A 31 7.147 4.060 2.771 1.00 0.00 C ATOM 493 O SER A 31 7.144 3.037 3.454 1.00 0.00 O ATOM 494 CB SER A 31 5.670 6.055 3.067 1.00 0.00 C ATOM 495 OG SER A 31 4.536 6.026 3.916 1.00 0.00 O ATOM 0 H SER A 31 3.867 4.351 2.935 1.00 0.00 H new ATOM 0 HA SER A 31 5.898 4.898 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.563 6.271 3.654 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.564 6.860 2.340 1.00 0.00 H new ATOM 0 HG SER A 31 4.644 6.690 4.628 1.00 0.00 H new ATOM 501 N PRO A 32 8.289 4.649 2.379 1.00 0.00 N ATOM 502 CA PRO A 32 9.607 4.118 2.728 1.00 0.00 C ATOM 503 C PRO A 32 9.969 4.398 4.173 1.00 0.00 C ATOM 504 O PRO A 32 10.878 3.782 4.729 1.00 0.00 O ATOM 505 CB PRO A 32 10.546 4.852 1.772 1.00 0.00 C ATOM 506 CG PRO A 32 9.864 6.149 1.493 1.00 0.00 C ATOM 507 CD PRO A 32 8.383 5.881 1.574 1.00 0.00 C ATOM 0 HA PRO A 32 9.657 3.033 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.526 5.009 2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.703 4.282 0.856 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.161 6.907 2.218 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.136 6.526 0.507 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.853 6.708 2.046 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.947 5.746 0.584 1.00 0.00 H new ATOM 515 N PHE A 33 9.241 5.318 4.781 1.00 0.00 N ATOM 516 CA PHE A 33 9.469 5.665 6.168 1.00 0.00 C ATOM 517 C PHE A 33 9.214 4.452 7.052 1.00 0.00 C ATOM 518 O PHE A 33 9.671 4.388 8.193 1.00 0.00 O ATOM 519 CB PHE A 33 8.550 6.809 6.580 1.00 0.00 C ATOM 520 CG PHE A 33 8.244 7.766 5.465 1.00 0.00 C ATOM 521 CD1 PHE A 33 9.267 8.392 4.769 1.00 0.00 C ATOM 522 CD2 PHE A 33 6.934 8.039 5.112 1.00 0.00 C ATOM 523 CE1 PHE A 33 8.986 9.272 3.742 1.00 0.00 C ATOM 524 CE2 PHE A 33 6.646 8.918 4.086 1.00 0.00 C ATOM 525 CZ PHE A 33 7.674 9.534 3.399 1.00 0.00 C ATOM 0 H PHE A 33 8.486 5.838 4.333 1.00 0.00 H new ATOM 0 HA PHE A 33 10.504 5.984 6.287 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.616 6.395 6.959 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.012 7.357 7.401 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.295 8.189 5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.127 7.559 5.645 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.791 9.755 3.208 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.619 9.123 3.822 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.452 10.220 2.595 1.00 0.00 H new ATOM 535 N ALA A 34 8.471 3.490 6.509 1.00 0.00 N ATOM 536 CA ALA A 34 8.140 2.274 7.237 1.00 0.00 C ATOM 537 C ALA A 34 8.656 1.035 6.513 1.00 0.00 C ATOM 538 O ALA A 34 7.943 0.041 6.378 1.00 0.00 O ATOM 539 CB ALA A 34 6.636 2.179 7.434 1.00 0.00 C ATOM 0 H ALA A 34 8.087 3.532 5.565 1.00 0.00 H new ATOM 0 HA ALA A 34 8.628 2.319 8.211 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.397 1.266 7.980 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.288 3.042 8.001 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.142 2.161 6.462 1.00 0.00 H new ATOM 545 N PHE A 35 9.899 1.101 6.054 1.00 0.00 N ATOM 546 CA PHE A 35 10.511 -0.020 5.348 1.00 0.00 C ATOM 547 C PHE A 35 12.030 0.119 5.318 1.00 0.00 C ATOM 548 O PHE A 35 12.657 -0.062 4.275 1.00 0.00 O ATOM 549 CB PHE A 35 9.972 -0.112 3.919 1.00 0.00 C ATOM 550 CG PHE A 35 8.583 -0.673 3.835 1.00 0.00 C ATOM 551 CD1 PHE A 35 8.221 -1.784 4.581 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.637 -0.092 3.005 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.942 -2.302 4.503 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.357 -0.605 2.924 1.00 0.00 C ATOM 555 CZ PHE A 35 6.010 -1.712 3.672 1.00 0.00 C ATOM 0 H PHE A 35 10.503 1.916 6.157 1.00 0.00 H new ATOM 0 HA PHE A 35 10.255 -0.933 5.885 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.981 0.882 3.472 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.642 -0.734 3.326 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.947 -2.250 5.231 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.904 0.772 2.415 1.00 0.00 H new ATOM 0 HE1 PHE A 35 6.672 -3.167 5.091 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.628 -0.140 2.276 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.011 -2.116 3.607 1.00 0.00 H new ATOM 565 N SER A 36 12.616 0.439 6.468 1.00 0.00 N ATOM 566 CA SER A 36 14.061 0.601 6.567 1.00 0.00 C ATOM 567 C SER A 36 14.669 -0.466 7.473 1.00 0.00 C ATOM 568 O SER A 36 13.902 -1.132 8.199 1.00 0.00 O ATOM 569 CB SER A 36 14.409 1.993 7.097 1.00 0.00 C ATOM 570 OG SER A 36 15.810 2.162 7.209 1.00 0.00 O ATOM 571 OXT SER A 36 15.907 -0.627 7.449 1.00 0.00 O ATOM 0 H SER A 36 12.113 0.591 7.342 1.00 0.00 H new ATOM 0 HA SER A 36 14.480 0.487 5.567 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.001 2.752 6.430 1.00 0.00 H new ATOM 0 HB3 SER A 36 13.943 2.141 8.071 1.00 0.00 H new ATOM 0 HG SER A 36 16.240 1.285 7.289 1.00 0.00 H new TER 577 SER A 36