USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0921 (180deg=-0.348) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -9:sc= -2.09! USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 94:sc= 1.07 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -110:sc= -0.876 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -178:sc= -1.18 (180deg=-1.28) USER MOD Single : A 46 THR OG1 : rot 62:sc= 0.0252 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -155:sc= -0.202 (180deg=-1.11) USER MOD Single : A 50 SER OG : rot 180:sc= -0.697 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.184 4.589 3.154 1.00 0.00 N ATOM 2 CA ALA A 1 7.725 4.024 1.887 1.00 0.00 C ATOM 3 C ALA A 1 7.477 4.989 0.735 1.00 0.00 C ATOM 4 O ALA A 1 8.412 5.585 0.200 1.00 0.00 O ATOM 5 CB ALA A 1 7.079 2.676 1.573 1.00 0.00 C ATOM 0 H1 ALA A 1 7.358 3.923 3.933 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.655 5.493 3.360 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.161 4.746 3.055 1.00 0.00 H new ATOM 0 HA ALA A 1 8.798 3.877 2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.490 2.283 0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.283 1.977 2.384 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.002 2.805 1.468 1.00 0.00 H new ATOM 13 N GLU A 2 6.213 5.137 0.356 1.00 0.00 N ATOM 14 CA GLU A 2 5.837 6.029 -0.735 1.00 0.00 C ATOM 15 C GLU A 2 4.341 5.927 -1.005 1.00 0.00 C ATOM 16 O GLU A 2 3.914 5.219 -1.918 1.00 0.00 O ATOM 17 CB GLU A 2 6.622 5.668 -1.998 1.00 0.00 C ATOM 18 CG GLU A 2 6.514 4.178 -2.312 1.00 0.00 C ATOM 19 CD GLU A 2 7.528 3.790 -3.382 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.733 4.586 -4.322 1.00 0.00 O ATOM 21 OE2 GLU A 2 8.113 2.691 -3.279 1.00 0.00 O ATOM 0 H GLU A 2 5.429 4.649 0.789 1.00 0.00 H new ATOM 0 HA GLU A 2 6.074 7.054 -0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.245 6.248 -2.841 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.670 5.939 -1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.688 3.595 -1.408 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.506 3.943 -2.654 1.00 0.00 H new ATOM 28 N GLY A 3 3.545 6.628 -0.197 1.00 0.00 N ATOM 29 CA GLY A 3 2.095 6.613 -0.330 1.00 0.00 C ATOM 30 C GLY A 3 1.662 6.642 -1.789 1.00 0.00 C ATOM 31 O GLY A 3 2.326 7.232 -2.641 1.00 0.00 O ATOM 0 H GLY A 3 3.888 7.217 0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.695 5.720 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.673 7.472 0.192 1.00 0.00 H new ATOM 35 N ASP A 4 0.548 5.985 -2.058 1.00 0.00 N ATOM 36 CA ASP A 4 0.003 5.902 -3.403 1.00 0.00 C ATOM 37 C ASP A 4 -1.513 5.841 -3.356 1.00 0.00 C ATOM 38 O ASP A 4 -2.206 6.809 -3.670 1.00 0.00 O ATOM 39 CB ASP A 4 0.515 4.637 -4.067 1.00 0.00 C ATOM 40 CG ASP A 4 1.722 4.939 -4.944 1.00 0.00 C ATOM 41 OD1 ASP A 4 2.855 4.942 -4.419 1.00 0.00 O ATOM 42 OD2 ASP A 4 1.533 5.170 -6.157 1.00 0.00 O ATOM 0 H ASP A 4 -0.003 5.495 -1.354 1.00 0.00 H new ATOM 0 HA ASP A 4 0.312 6.784 -3.963 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.786 3.905 -3.306 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.276 4.191 -4.670 1.00 0.00 H new ATOM 47 N ASP A 5 -2.011 4.672 -2.979 1.00 0.00 N ATOM 48 CA ASP A 5 -3.422 4.415 -2.896 1.00 0.00 C ATOM 49 C ASP A 5 -3.628 2.983 -2.419 1.00 0.00 C ATOM 50 O ASP A 5 -3.044 2.049 -2.971 1.00 0.00 O ATOM 51 CB ASP A 5 -4.045 4.603 -4.270 1.00 0.00 C ATOM 52 CG ASP A 5 -5.555 4.402 -4.214 1.00 0.00 C ATOM 53 OD1 ASP A 5 -6.027 3.638 -3.347 1.00 0.00 O ATOM 54 OD2 ASP A 5 -6.266 5.011 -5.043 1.00 0.00 O ATOM 0 H ASP A 5 -1.431 3.873 -2.721 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.894 5.104 -2.195 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.821 5.603 -4.642 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.606 3.895 -4.973 1.00 0.00 H new ATOM 59 N PRO A 6 -4.469 2.786 -1.399 1.00 0.00 N ATOM 60 CA PRO A 6 -4.763 1.449 -0.858 1.00 0.00 C ATOM 61 C PRO A 6 -5.369 0.536 -1.918 1.00 0.00 C ATOM 62 O PRO A 6 -5.382 -0.687 -1.767 1.00 0.00 O ATOM 63 CB PRO A 6 -5.723 1.727 0.299 1.00 0.00 C ATOM 64 CG PRO A 6 -6.317 3.057 -0.016 1.00 0.00 C ATOM 65 CD PRO A 6 -5.215 3.829 -0.699 1.00 0.00 C ATOM 0 HA PRO A 6 -3.870 0.918 -0.527 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.491 0.957 0.371 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.198 1.744 1.254 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.188 2.956 -0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.651 3.564 0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.612 4.574 -1.389 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.590 4.360 0.019 1.00 0.00 H new ATOM 73 N ALA A 7 -5.836 1.138 -3.009 1.00 0.00 N ATOM 74 CA ALA A 7 -6.405 0.391 -4.120 1.00 0.00 C ATOM 75 C ALA A 7 -5.331 -0.497 -4.732 1.00 0.00 C ATOM 76 O ALA A 7 -5.616 -1.570 -5.263 1.00 0.00 O ATOM 77 CB ALA A 7 -6.922 1.365 -5.174 1.00 0.00 C ATOM 0 H ALA A 7 -5.830 2.149 -3.145 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.229 -0.227 -3.762 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.349 0.807 -6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.688 2.003 -4.735 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.099 1.982 -5.534 1.00 0.00 H new ATOM 83 N LYS A 8 -4.089 -0.025 -4.657 1.00 0.00 N ATOM 84 CA LYS A 8 -2.947 -0.748 -5.202 1.00 0.00 C ATOM 85 C LYS A 8 -2.551 -1.906 -4.288 1.00 0.00 C ATOM 86 O LYS A 8 -1.938 -2.877 -4.732 1.00 0.00 O ATOM 87 CB LYS A 8 -1.775 0.225 -5.385 1.00 0.00 C ATOM 88 CG LYS A 8 -1.079 0.544 -4.061 1.00 0.00 C ATOM 89 CD LYS A 8 0.345 -0.015 -4.038 1.00 0.00 C ATOM 90 CE LYS A 8 1.117 0.428 -2.792 1.00 0.00 C ATOM 91 NZ LYS A 8 0.207 0.668 -1.634 1.00 0.00 N ATOM 0 H LYS A 8 -3.848 0.864 -4.219 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.219 -1.170 -6.170 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.053 -0.205 -6.079 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.138 1.149 -5.835 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.052 1.623 -3.912 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.652 0.123 -3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.307 -1.104 -4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.878 0.314 -4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.849 -0.335 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.672 1.339 -3.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.765 0.716 -0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.300 1.566 -1.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.480 -0.110 -1.565 1.00 0.00 H new ATOM 105 N ALA A 9 -2.898 -1.793 -3.010 1.00 0.00 N ATOM 106 CA ALA A 9 -2.572 -2.827 -2.032 1.00 0.00 C ATOM 107 C ALA A 9 -3.492 -4.031 -2.197 1.00 0.00 C ATOM 108 O ALA A 9 -3.038 -5.133 -2.506 1.00 0.00 O ATOM 109 CB ALA A 9 -2.705 -2.266 -0.619 1.00 0.00 C ATOM 0 H ALA A 9 -3.405 -0.996 -2.626 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.544 -3.149 -2.198 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.460 -3.043 0.105 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.021 -1.426 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.728 -1.928 -0.457 1.00 0.00 H new ATOM 115 N ALA A 10 -4.787 -3.813 -1.983 1.00 0.00 N ATOM 116 CA ALA A 10 -5.788 -4.875 -2.098 1.00 0.00 C ATOM 117 C ALA A 10 -5.529 -5.747 -3.323 1.00 0.00 C ATOM 118 O ALA A 10 -5.722 -6.962 -3.282 1.00 0.00 O ATOM 119 CB ALA A 10 -7.180 -4.258 -2.191 1.00 0.00 C ATOM 0 H ALA A 10 -5.172 -2.904 -1.727 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.721 -5.506 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.924 -5.050 -2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.378 -3.670 -1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.234 -3.613 -3.068 1.00 0.00 H new ATOM 125 N PHE A 11 -5.092 -5.121 -4.411 1.00 0.00 N ATOM 126 CA PHE A 11 -4.809 -5.845 -5.645 1.00 0.00 C ATOM 127 C PHE A 11 -3.637 -6.797 -5.445 1.00 0.00 C ATOM 128 O PHE A 11 -3.649 -7.925 -5.936 1.00 0.00 O ATOM 129 CB PHE A 11 -4.496 -4.858 -6.772 1.00 0.00 C ATOM 130 CG PHE A 11 -4.497 -5.489 -8.158 1.00 0.00 C ATOM 131 CD1 PHE A 11 -4.849 -6.825 -8.328 1.00 0.00 C ATOM 132 CD2 PHE A 11 -4.144 -4.729 -9.270 1.00 0.00 C ATOM 133 CE1 PHE A 11 -4.849 -7.391 -9.591 1.00 0.00 C ATOM 134 CE2 PHE A 11 -4.146 -5.301 -10.532 1.00 0.00 C ATOM 135 CZ PHE A 11 -4.498 -6.629 -10.692 1.00 0.00 C ATOM 0 H PHE A 11 -4.926 -4.116 -4.463 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.689 -6.428 -5.917 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.228 -4.051 -6.750 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.520 -4.408 -6.588 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.123 -7.422 -7.471 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.868 -3.692 -9.149 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.123 -8.428 -9.718 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.872 -4.709 -11.393 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.499 -7.072 -11.677 1.00 0.00 H new ATOM 145 N ASN A 12 -2.624 -6.334 -4.719 1.00 0.00 N ATOM 146 CA ASN A 12 -1.439 -7.144 -4.450 1.00 0.00 C ATOM 147 C ASN A 12 -1.617 -7.966 -3.175 1.00 0.00 C ATOM 148 O ASN A 12 -0.658 -8.549 -2.669 1.00 0.00 O ATOM 149 CB ASN A 12 -0.216 -6.241 -4.316 1.00 0.00 C ATOM 150 CG ASN A 12 0.928 -6.765 -5.174 1.00 0.00 C ATOM 151 OD1 ASN A 12 1.641 -7.687 -4.780 1.00 0.00 O ATOM 152 ND2 ASN A 12 1.104 -6.174 -6.350 1.00 0.00 N ATOM 0 H ASN A 12 -2.599 -5.402 -4.306 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.296 -7.831 -5.284 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.471 -5.226 -4.619 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.096 -6.193 -3.273 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.855 -6.481 -6.968 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.488 -5.413 -6.635 1.00 0.00 H new ATOM 159 N SER A 13 -2.843 -8.016 -2.657 1.00 0.00 N ATOM 160 CA SER A 13 -3.129 -8.773 -1.443 1.00 0.00 C ATOM 161 C SER A 13 -3.755 -10.115 -1.796 1.00 0.00 C ATOM 162 O SER A 13 -3.593 -11.098 -1.072 1.00 0.00 O ATOM 163 CB SER A 13 -4.069 -7.980 -0.542 1.00 0.00 C ATOM 164 OG SER A 13 -3.922 -6.588 -0.781 1.00 0.00 O ATOM 0 H SER A 13 -3.652 -7.542 -3.059 1.00 0.00 H new ATOM 0 HA SER A 13 -2.194 -8.950 -0.911 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.100 -8.281 -0.726 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.854 -8.201 0.504 1.00 0.00 H new ATOM 0 HG SER A 13 -3.146 -6.436 -1.360 1.00 0.00 H new ATOM 170 N LEU A 14 -4.473 -10.151 -2.914 1.00 0.00 N ATOM 171 CA LEU A 14 -5.124 -11.375 -3.366 1.00 0.00 C ATOM 172 C LEU A 14 -4.110 -12.506 -3.468 1.00 0.00 C ATOM 173 O LEU A 14 -4.463 -13.681 -3.372 1.00 0.00 O ATOM 174 CB LEU A 14 -5.799 -11.144 -4.717 1.00 0.00 C ATOM 175 CG LEU A 14 -6.419 -12.431 -5.257 1.00 0.00 C ATOM 176 CD1 LEU A 14 -7.562 -12.913 -4.361 1.00 0.00 C ATOM 177 CD2 LEU A 14 -6.910 -12.248 -6.696 1.00 0.00 C ATOM 0 H LEU A 14 -4.619 -9.346 -3.524 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.885 -11.656 -2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.571 -10.382 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.068 -10.763 -5.430 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.640 -13.193 -5.256 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.983 -13.831 -4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.182 -13.105 -3.358 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.336 -12.147 -4.315 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.346 -13.181 -7.053 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.663 -11.460 -6.726 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.071 -11.972 -7.335 1.00 0.00 H new ATOM 189 N GLN A 15 -2.845 -12.143 -3.650 1.00 0.00 N ATOM 190 CA GLN A 15 -1.772 -13.125 -3.748 1.00 0.00 C ATOM 191 C GLN A 15 -1.553 -13.784 -2.393 1.00 0.00 C ATOM 192 O GLN A 15 -1.124 -14.935 -2.310 1.00 0.00 O ATOM 193 CB GLN A 15 -0.485 -12.447 -4.210 1.00 0.00 C ATOM 194 CG GLN A 15 0.571 -13.473 -4.609 1.00 0.00 C ATOM 195 CD GLN A 15 1.956 -12.990 -4.202 1.00 0.00 C ATOM 196 OE1 GLN A 15 2.672 -13.671 -3.469 1.00 0.00 O ATOM 197 NE2 GLN A 15 2.335 -11.809 -4.677 1.00 0.00 N ATOM 0 H GLN A 15 -2.537 -11.174 -3.733 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.051 -13.887 -4.476 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.699 -11.795 -5.057 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.097 -11.815 -3.411 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.357 -14.430 -4.132 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.538 -13.639 -5.686 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.709 -11.278 -5.282 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.252 -11.433 -4.437 1.00 0.00 H new ATOM 206 N ALA A 16 -1.855 -13.041 -1.332 1.00 0.00 N ATOM 207 CA ALA A 16 -1.698 -13.535 0.029 1.00 0.00 C ATOM 208 C ALA A 16 -2.932 -14.323 0.460 1.00 0.00 C ATOM 209 O ALA A 16 -2.866 -15.142 1.376 1.00 0.00 O ATOM 210 CB ALA A 16 -1.478 -12.362 0.980 1.00 0.00 C ATOM 0 H ALA A 16 -2.212 -12.088 -1.392 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.833 -14.198 0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.361 -12.735 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.579 -11.820 0.687 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.337 -11.692 0.936 1.00 0.00 H new ATOM 216 N SER A 17 -4.060 -14.068 -0.201 1.00 0.00 N ATOM 217 CA SER A 17 -5.307 -14.752 0.121 1.00 0.00 C ATOM 218 C SER A 17 -5.425 -16.058 -0.658 1.00 0.00 C ATOM 219 O SER A 17 -5.844 -17.080 -0.116 1.00 0.00 O ATOM 220 CB SER A 17 -6.494 -13.850 -0.202 1.00 0.00 C ATOM 221 OG SER A 17 -7.477 -13.941 0.822 1.00 0.00 O ATOM 0 H SER A 17 -4.134 -13.393 -0.962 1.00 0.00 H new ATOM 0 HA SER A 17 -5.307 -14.983 1.186 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.158 -12.818 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.929 -14.138 -1.159 1.00 0.00 H new ATOM 0 HG SER A 17 -8.232 -13.356 0.603 1.00 0.00 H new ATOM 227 N ALA A 18 -5.063 -16.014 -1.936 1.00 0.00 N ATOM 228 CA ALA A 18 -5.136 -17.191 -2.801 1.00 0.00 C ATOM 229 C ALA A 18 -4.456 -18.393 -2.153 1.00 0.00 C ATOM 230 O ALA A 18 -4.985 -19.504 -2.181 1.00 0.00 O ATOM 231 CB ALA A 18 -4.479 -16.890 -4.143 1.00 0.00 C ATOM 0 H ALA A 18 -4.715 -15.174 -2.399 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.187 -17.434 -2.955 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.537 -17.771 -4.782 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.996 -16.059 -4.623 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.434 -16.625 -3.985 1.00 0.00 H new ATOM 237 N THR A 19 -3.279 -18.168 -1.577 1.00 0.00 N ATOM 238 CA THR A 19 -2.521 -19.240 -0.931 1.00 0.00 C ATOM 239 C THR A 19 -3.411 -20.051 0.005 1.00 0.00 C ATOM 240 O THR A 19 -3.327 -21.279 0.046 1.00 0.00 O ATOM 241 CB THR A 19 -1.351 -18.648 -0.151 1.00 0.00 C ATOM 242 OG1 THR A 19 -1.036 -17.357 -0.653 1.00 0.00 O ATOM 243 CG2 THR A 19 -0.126 -19.554 -0.237 1.00 0.00 C ATOM 0 H THR A 19 -2.828 -17.254 -1.543 1.00 0.00 H new ATOM 0 HA THR A 19 -2.142 -19.907 -1.705 1.00 0.00 H new ATOM 0 HB THR A 19 -1.644 -18.565 0.896 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.285 -16.983 -0.146 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.695 -19.111 0.327 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.367 -20.532 0.181 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.170 -19.668 -1.280 1.00 0.00 H new ATOM 251 N GLU A 20 -4.256 -19.358 0.760 1.00 0.00 N ATOM 252 CA GLU A 20 -5.154 -19.980 1.698 1.00 0.00 C ATOM 253 C GLU A 20 -6.177 -20.862 0.982 1.00 0.00 C ATOM 254 O GLU A 20 -6.618 -21.877 1.519 1.00 0.00 O ATOM 255 CB GLU A 20 -5.840 -18.861 2.461 1.00 0.00 C ATOM 256 CG GLU A 20 -7.002 -19.367 3.272 1.00 0.00 C ATOM 257 CD GLU A 20 -6.928 -18.854 4.704 1.00 0.00 C ATOM 258 OE1 GLU A 20 -5.824 -18.877 5.288 1.00 0.00 O ATOM 259 OE2 GLU A 20 -7.974 -18.431 5.241 1.00 0.00 O ATOM 0 H GLU A 20 -4.330 -18.341 0.730 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.606 -20.632 2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.120 -18.377 3.121 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.189 -18.104 1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.938 -19.046 2.814 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.004 -20.457 3.271 1.00 0.00 H new ATOM 266 N TYR A 21 -6.562 -20.458 -0.221 1.00 0.00 N ATOM 267 CA TYR A 21 -7.550 -21.202 -1.000 1.00 0.00 C ATOM 268 C TYR A 21 -6.882 -22.279 -1.843 1.00 0.00 C ATOM 269 O TYR A 21 -7.474 -23.326 -2.104 1.00 0.00 O ATOM 270 CB TYR A 21 -8.322 -20.248 -1.905 1.00 0.00 C ATOM 271 CG TYR A 21 -9.488 -19.596 -1.207 1.00 0.00 C ATOM 272 CD1 TYR A 21 -10.679 -20.286 -1.055 1.00 0.00 C ATOM 273 CD2 TYR A 21 -9.371 -18.306 -0.719 1.00 0.00 C ATOM 274 CE1 TYR A 21 -11.750 -19.686 -0.416 1.00 0.00 C ATOM 275 CE2 TYR A 21 -10.444 -17.708 -0.079 1.00 0.00 C ATOM 276 CZ TYR A 21 -11.628 -18.401 0.070 1.00 0.00 C ATOM 277 OH TYR A 21 -12.693 -17.806 0.705 1.00 0.00 O ATOM 0 H TYR A 21 -6.207 -19.620 -0.681 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.238 -21.685 -0.306 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.646 -19.476 -2.272 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.685 -20.794 -2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.772 -21.293 -1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -8.443 -17.766 -0.837 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.680 -20.223 -0.298 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -10.354 -16.702 0.303 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.442 -16.902 0.988 1.00 0.00 H new ATOM 287 N ILE A 22 -5.650 -22.027 -2.266 1.00 0.00 N ATOM 288 CA ILE A 22 -4.915 -22.981 -3.072 1.00 0.00 C ATOM 289 C ILE A 22 -4.500 -24.182 -2.216 1.00 0.00 C ATOM 290 O ILE A 22 -4.190 -25.248 -2.747 1.00 0.00 O ATOM 291 CB ILE A 22 -3.689 -22.279 -3.674 1.00 0.00 C ATOM 292 CG1 ILE A 22 -4.105 -21.247 -4.734 1.00 0.00 C ATOM 293 CG2 ILE A 22 -2.710 -23.282 -4.268 1.00 0.00 C ATOM 294 CD1 ILE A 22 -2.883 -20.512 -5.303 1.00 0.00 C ATOM 0 H ILE A 22 -5.142 -21.167 -2.061 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.544 -23.352 -3.881 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.186 -21.754 -2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.641 -21.747 -5.541 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.793 -20.526 -4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.854 -22.752 -4.685 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.370 -23.964 -3.488 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.204 -23.850 -5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.209 -19.789 -6.050 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.363 -19.993 -4.498 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.208 -21.232 -5.765 1.00 0.00 H new ATOM 306 N GLY A 23 -4.500 -24.009 -0.896 1.00 0.00 N ATOM 307 CA GLY A 23 -4.124 -25.089 0.014 1.00 0.00 C ATOM 308 C GLY A 23 -4.535 -24.770 1.445 1.00 0.00 C ATOM 309 O GLY A 23 -3.687 -24.641 2.329 1.00 0.00 O ATOM 0 H GLY A 23 -4.755 -23.136 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.597 -26.018 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.047 -25.248 -0.031 1.00 0.00 H new ATOM 313 N TYR A 24 -5.840 -24.645 1.673 1.00 0.00 N ATOM 314 CA TYR A 24 -6.354 -24.343 3.014 1.00 0.00 C ATOM 315 C TYR A 24 -5.816 -25.355 4.021 1.00 0.00 C ATOM 316 O TYR A 24 -5.735 -25.069 5.215 1.00 0.00 O ATOM 317 CB TYR A 24 -7.890 -24.359 3.045 1.00 0.00 C ATOM 318 CG TYR A 24 -8.482 -23.056 3.527 1.00 0.00 C ATOM 319 CD1 TYR A 24 -8.364 -22.686 4.856 1.00 0.00 C ATOM 320 CD2 TYR A 24 -9.151 -22.231 2.639 1.00 0.00 C ATOM 321 CE1 TYR A 24 -8.913 -21.492 5.295 1.00 0.00 C ATOM 322 CE2 TYR A 24 -9.700 -21.037 3.080 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.579 -20.674 4.405 1.00 0.00 C ATOM 324 OH TYR A 24 -10.126 -19.489 4.842 1.00 0.00 O ATOM 0 H TYR A 24 -6.558 -24.746 0.956 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.016 -23.341 3.280 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.266 -24.575 2.045 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.227 -25.167 3.694 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.844 -23.328 5.551 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.245 -22.518 1.602 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.820 -21.202 6.331 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.221 -20.393 2.388 1.00 0.00 H new ATOM 0 HH TYR A 24 -9.486 -18.761 4.699 1.00 0.00 H new ATOM 334 N ALA A 25 -5.452 -26.540 3.535 1.00 0.00 N ATOM 335 CA ALA A 25 -4.925 -27.593 4.400 1.00 0.00 C ATOM 336 C ALA A 25 -3.481 -27.297 4.778 1.00 0.00 C ATOM 337 O ALA A 25 -3.075 -27.497 5.923 1.00 0.00 O ATOM 338 CB ALA A 25 -5.012 -28.947 3.690 1.00 0.00 C ATOM 0 H ALA A 25 -5.512 -26.795 2.549 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.524 -27.628 5.310 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.617 -29.726 4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.053 -29.167 3.452 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.428 -28.914 2.770 1.00 0.00 H new ATOM 344 N TRP A 26 -2.708 -26.814 3.812 1.00 0.00 N ATOM 345 CA TRP A 26 -1.311 -26.484 4.044 1.00 0.00 C ATOM 346 C TRP A 26 -1.200 -25.414 5.122 1.00 0.00 C ATOM 347 O TRP A 26 -0.410 -25.541 6.057 1.00 0.00 O ATOM 348 CB TRP A 26 -0.678 -25.989 2.747 1.00 0.00 C ATOM 349 CG TRP A 26 0.132 -27.044 2.058 1.00 0.00 C ATOM 350 CD1 TRP A 26 0.034 -27.425 0.748 1.00 0.00 C ATOM 351 CD2 TRP A 26 1.171 -27.859 2.643 1.00 0.00 C ATOM 352 NE1 TRP A 26 0.945 -28.417 0.509 1.00 0.00 N ATOM 353 CE2 TRP A 26 1.653 -28.706 1.636 1.00 0.00 C ATOM 354 CE3 TRP A 26 1.737 -27.952 3.916 1.00 0.00 C ATOM 355 CZ2 TRP A 26 2.664 -29.623 1.867 1.00 0.00 C ATOM 356 CZ3 TRP A 26 2.751 -28.869 4.154 1.00 0.00 C ATOM 357 CH2 TRP A 26 3.211 -29.697 3.139 1.00 0.00 C ATOM 0 H TRP A 26 -3.028 -26.643 2.859 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.783 -27.376 4.381 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.462 -25.642 2.074 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.041 -25.131 2.963 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.650 -27.011 0.022 1.00 0.00 H new ATOM 0 HE1 TRP A 26 1.076 -28.878 -0.391 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.387 -27.312 4.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 3.018 -30.266 1.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 3.187 -28.939 5.140 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.001 -30.405 3.342 1.00 0.00 H new ATOM 368 N ALA A 27 -2.004 -24.364 4.990 1.00 0.00 N ATOM 369 CA ALA A 27 -2.006 -23.272 5.956 1.00 0.00 C ATOM 370 C ALA A 27 -2.337 -23.803 7.343 1.00 0.00 C ATOM 371 O ALA A 27 -1.628 -23.525 8.309 1.00 0.00 O ATOM 372 CB ALA A 27 -3.024 -22.215 5.545 1.00 0.00 C ATOM 0 H ALA A 27 -2.664 -24.246 4.221 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.015 -22.819 5.979 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.019 -21.403 6.272 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.765 -21.823 4.561 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.017 -22.662 5.507 1.00 0.00 H new ATOM 378 N MET A 28 -3.414 -24.579 7.437 1.00 0.00 N ATOM 379 CA MET A 28 -3.830 -25.157 8.703 1.00 0.00 C ATOM 380 C MET A 28 -2.671 -25.926 9.317 1.00 0.00 C ATOM 381 O MET A 28 -2.380 -25.790 10.506 1.00 0.00 O ATOM 382 CB MET A 28 -5.019 -26.097 8.466 1.00 0.00 C ATOM 383 CG MET A 28 -6.012 -26.134 9.635 1.00 0.00 C ATOM 384 SD MET A 28 -5.217 -26.061 11.255 1.00 0.00 S ATOM 385 CE MET A 28 -6.567 -25.446 12.276 1.00 0.00 C ATOM 0 H MET A 28 -4.013 -24.820 6.647 1.00 0.00 H new ATOM 0 HA MET A 28 -4.131 -24.364 9.388 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.544 -25.785 7.563 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.645 -27.105 8.285 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.704 -25.297 9.540 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.604 -27.047 9.570 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.228 -25.348 13.307 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.889 -24.473 11.906 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.403 -26.145 12.234 1.00 0.00 H new ATOM 395 N VAL A 29 -2.001 -26.725 8.493 1.00 0.00 N ATOM 396 CA VAL A 29 -0.859 -27.508 8.946 1.00 0.00 C ATOM 397 C VAL A 29 0.234 -26.574 9.445 1.00 0.00 C ATOM 398 O VAL A 29 0.856 -26.825 10.477 1.00 0.00 O ATOM 399 CB VAL A 29 -0.334 -28.372 7.803 1.00 0.00 C ATOM 400 CG1 VAL A 29 0.876 -29.183 8.253 1.00 0.00 C ATOM 401 CG2 VAL A 29 -1.433 -29.295 7.281 1.00 0.00 C ATOM 0 H VAL A 29 -2.230 -26.847 7.507 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.169 -28.160 9.762 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.022 -27.714 6.992 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.235 -29.792 7.423 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.668 -28.507 8.576 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.592 -29.831 9.082 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.041 -29.904 6.466 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.776 -29.944 8.087 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.268 -28.697 6.917 1.00 0.00 H new ATOM 411 N VAL A 30 0.452 -25.486 8.710 1.00 0.00 N ATOM 412 CA VAL A 30 1.459 -24.497 9.078 1.00 0.00 C ATOM 413 C VAL A 30 1.016 -23.758 10.334 1.00 0.00 C ATOM 414 O VAL A 30 1.833 -23.403 11.182 1.00 0.00 O ATOM 415 CB VAL A 30 1.667 -23.515 7.930 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.635 -22.406 8.332 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.179 -24.242 6.691 1.00 0.00 C ATOM 0 H VAL A 30 -0.058 -25.268 7.854 1.00 0.00 H new ATOM 0 HA VAL A 30 2.404 -25.002 9.280 1.00 0.00 H new ATOM 0 HB VAL A 30 0.705 -23.060 7.695 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.767 -21.718 7.497 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.233 -21.864 9.188 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.598 -22.842 8.599 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.322 -23.526 5.882 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.129 -24.725 6.919 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.453 -24.995 6.385 1.00 0.00 H new ATOM 427 N VAL A 31 -0.288 -23.546 10.450 1.00 0.00 N ATOM 428 CA VAL A 31 -0.855 -22.869 11.606 1.00 0.00 C ATOM 429 C VAL A 31 -0.564 -23.696 12.857 1.00 0.00 C ATOM 430 O VAL A 31 -0.037 -23.190 13.849 1.00 0.00 O ATOM 431 CB VAL A 31 -2.369 -22.659 11.373 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.229 -23.283 12.473 1.00 0.00 C ATOM 433 CG2 VAL A 31 -2.683 -21.169 11.249 1.00 0.00 C ATOM 0 H VAL A 31 -0.975 -23.835 9.754 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.405 -21.887 11.749 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.618 -23.168 10.442 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.282 -23.104 12.257 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.044 -24.356 12.514 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.974 -22.834 13.433 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.752 -21.035 11.085 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.389 -20.658 12.166 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.132 -20.750 10.407 1.00 0.00 H new ATOM 443 N ILE A 32 -0.918 -24.973 12.790 1.00 0.00 N ATOM 444 CA ILE A 32 -0.711 -25.896 13.894 1.00 0.00 C ATOM 445 C ILE A 32 0.741 -25.832 14.373 1.00 0.00 C ATOM 446 O ILE A 32 1.009 -25.920 15.571 1.00 0.00 O ATOM 447 CB ILE A 32 -1.085 -27.310 13.434 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.603 -27.460 13.373 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.491 -28.388 14.344 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.002 -28.850 12.888 1.00 0.00 C ATOM 0 H ILE A 32 -1.355 -25.395 11.971 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.346 -25.619 14.736 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.663 -27.449 12.439 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.029 -27.281 14.360 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.019 -26.706 12.705 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.782 -29.373 13.979 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.596 -28.307 14.342 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.863 -28.252 15.360 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.089 -28.926 12.855 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.596 -29.018 11.890 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.606 -29.601 13.571 1.00 0.00 H new ATOM 462 N VAL A 33 1.677 -25.678 13.436 1.00 0.00 N ATOM 463 CA VAL A 33 3.087 -25.605 13.775 1.00 0.00 C ATOM 464 C VAL A 33 3.320 -24.561 14.861 1.00 0.00 C ATOM 465 O VAL A 33 3.955 -24.841 15.878 1.00 0.00 O ATOM 466 CB VAL A 33 3.902 -25.262 12.532 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.377 -25.133 12.883 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.705 -26.319 11.451 1.00 0.00 C ATOM 0 H VAL A 33 1.478 -25.602 12.438 1.00 0.00 H new ATOM 0 HA VAL A 33 3.408 -26.575 14.154 1.00 0.00 H new ATOM 0 HB VAL A 33 3.551 -24.305 12.146 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.945 -24.888 11.985 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.507 -24.342 13.622 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.737 -26.076 13.294 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.295 -26.056 10.573 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.028 -27.289 11.828 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.651 -26.369 11.178 1.00 0.00 H new ATOM 478 N GLY A 34 2.800 -23.358 14.642 1.00 0.00 N ATOM 479 CA GLY A 34 2.951 -22.270 15.604 1.00 0.00 C ATOM 480 C GLY A 34 2.567 -22.729 17.004 1.00 0.00 C ATOM 481 O GLY A 34 3.161 -22.302 17.994 1.00 0.00 O ATOM 0 H GLY A 34 2.270 -23.111 13.806 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.982 -21.917 15.602 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.326 -21.428 15.308 1.00 0.00 H new ATOM 485 N ALA A 35 1.569 -23.605 17.081 1.00 0.00 N ATOM 486 CA ALA A 35 1.104 -24.126 18.362 1.00 0.00 C ATOM 487 C ALA A 35 1.973 -25.295 18.807 1.00 0.00 C ATOM 488 O ALA A 35 2.397 -25.362 19.961 1.00 0.00 O ATOM 489 CB ALA A 35 -0.351 -24.576 18.244 1.00 0.00 C ATOM 0 H ALA A 35 1.067 -23.969 16.271 1.00 0.00 H new ATOM 0 HA ALA A 35 1.175 -23.334 19.107 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.691 -24.964 19.204 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.972 -23.728 17.955 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.430 -25.358 17.489 1.00 0.00 H new ATOM 495 N THR A 36 2.237 -26.217 17.886 1.00 0.00 N ATOM 496 CA THR A 36 3.059 -27.389 18.183 1.00 0.00 C ATOM 497 C THR A 36 4.342 -26.978 18.897 1.00 0.00 C ATOM 498 O THR A 36 4.678 -27.518 19.951 1.00 0.00 O ATOM 499 CB THR A 36 3.397 -28.129 16.892 1.00 0.00 C ATOM 500 OG1 THR A 36 2.296 -28.074 15.999 1.00 0.00 O ATOM 501 CG2 THR A 36 3.764 -29.583 17.181 1.00 0.00 C ATOM 0 H THR A 36 1.894 -26.176 16.926 1.00 0.00 H new ATOM 0 HA THR A 36 2.494 -28.051 18.839 1.00 0.00 H new ATOM 0 HB THR A 36 4.257 -27.643 16.431 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.895 -28.964 15.919 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.001 -30.091 16.246 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.631 -29.615 17.841 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.923 -30.082 17.662 1.00 0.00 H new ATOM 509 N ILE A 37 5.058 -26.020 18.315 1.00 0.00 N ATOM 510 CA ILE A 37 6.307 -25.533 18.889 1.00 0.00 C ATOM 511 C ILE A 37 6.153 -25.239 20.377 1.00 0.00 C ATOM 512 O ILE A 37 6.783 -25.882 21.215 1.00 0.00 O ATOM 513 CB ILE A 37 6.740 -24.287 18.148 1.00 0.00 C ATOM 514 CG1 ILE A 37 6.824 -24.616 16.646 1.00 0.00 C ATOM 515 CG2 ILE A 37 8.058 -23.756 18.725 1.00 0.00 C ATOM 516 CD1 ILE A 37 8.131 -24.172 15.997 1.00 0.00 C ATOM 0 H ILE A 37 4.792 -25.564 17.442 1.00 0.00 H new ATOM 0 HA ILE A 37 7.068 -26.306 18.784 1.00 0.00 H new ATOM 0 HB ILE A 37 6.012 -23.486 18.275 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.708 -25.691 16.511 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.991 -24.138 16.130 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.358 -22.859 18.182 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.922 -23.514 19.779 1.00 0.00 H new ATOM 0 HG23 ILE A 37 8.832 -24.517 18.624 1.00 0.00 H new ATOM 0 HD11 ILE A 37 8.120 -24.436 14.939 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.240 -23.092 16.100 1.00 0.00 H new ATOM 0 HD13 ILE A 37 8.968 -24.670 16.487 1.00 0.00 H new ATOM 528 N GLY A 38 5.313 -24.259 20.698 1.00 0.00 N ATOM 529 CA GLY A 38 5.078 -23.874 22.088 1.00 0.00 C ATOM 530 C GLY A 38 4.550 -25.050 22.896 1.00 0.00 C ATOM 531 O GLY A 38 5.088 -25.376 23.953 1.00 0.00 O ATOM 0 H GLY A 38 4.783 -23.717 20.015 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.006 -23.511 22.531 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.363 -23.052 22.126 1.00 0.00 H new ATOM 535 N ILE A 39 3.495 -25.687 22.397 1.00 0.00 N ATOM 536 CA ILE A 39 2.898 -26.832 23.080 1.00 0.00 C ATOM 537 C ILE A 39 3.974 -27.849 23.450 1.00 0.00 C ATOM 538 O ILE A 39 3.816 -28.617 24.399 1.00 0.00 O ATOM 539 CB ILE A 39 1.833 -27.469 22.188 1.00 0.00 C ATOM 540 CG1 ILE A 39 0.684 -26.488 21.964 1.00 0.00 C ATOM 541 CG2 ILE A 39 1.304 -28.768 22.804 1.00 0.00 C ATOM 542 CD1 ILE A 39 -0.249 -26.967 20.857 1.00 0.00 C ATOM 0 H ILE A 39 3.036 -25.431 21.523 1.00 0.00 H new ATOM 0 HA ILE A 39 2.424 -26.491 24.000 1.00 0.00 H new ATOM 0 HB ILE A 39 2.291 -27.710 21.229 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.121 -26.367 22.890 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.085 -25.508 21.705 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.548 -29.200 22.149 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.125 -29.474 22.925 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.862 -28.555 23.777 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.055 -26.246 20.723 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.310 -27.063 19.926 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.669 -27.935 21.129 1.00 0.00 H new ATOM 554 N LYS A 40 5.076 -27.842 22.702 1.00 0.00 N ATOM 555 CA LYS A 40 6.184 -28.754 22.962 1.00 0.00 C ATOM 556 C LYS A 40 7.086 -28.175 24.045 1.00 0.00 C ATOM 557 O LYS A 40 7.147 -28.695 25.160 1.00 0.00 O ATOM 558 CB LYS A 40 6.984 -28.981 21.681 1.00 0.00 C ATOM 559 CG LYS A 40 7.537 -30.402 21.615 1.00 0.00 C ATOM 560 CD LYS A 40 9.039 -30.397 21.346 1.00 0.00 C ATOM 561 CE LYS A 40 9.425 -31.470 20.331 1.00 0.00 C ATOM 562 NZ LYS A 40 9.693 -30.874 18.992 1.00 0.00 N ATOM 0 H LYS A 40 5.224 -27.214 21.912 1.00 0.00 H new ATOM 0 HA LYS A 40 5.787 -29.710 23.304 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.348 -28.796 20.815 1.00 0.00 H new ATOM 0 HB3 LYS A 40 7.806 -28.266 21.632 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.335 -30.918 22.554 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.026 -30.958 20.829 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.341 -29.417 20.975 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.578 -30.565 22.278 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.311 -32.002 20.679 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.623 -32.204 20.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.953 -31.626 18.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.839 -30.387 18.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.474 -30.191 19.066 1.00 0.00 H new ATOM 576 N LEU A 41 7.782 -27.094 23.710 1.00 0.00 N ATOM 577 CA LEU A 41 8.682 -26.434 24.653 1.00 0.00 C ATOM 578 C LEU A 41 7.961 -26.138 25.959 1.00 0.00 C ATOM 579 O LEU A 41 8.523 -26.290 27.039 1.00 0.00 O ATOM 580 CB LEU A 41 9.218 -25.129 24.049 1.00 0.00 C ATOM 581 CG LEU A 41 8.098 -24.268 23.472 1.00 0.00 C ATOM 582 CD1 LEU A 41 7.688 -23.184 24.465 1.00 0.00 C ATOM 583 CD2 LEU A 41 8.538 -23.644 22.150 1.00 0.00 C ATOM 0 H LEU A 41 7.741 -26.654 22.791 1.00 0.00 H new ATOM 0 HA LEU A 41 9.518 -27.103 24.856 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.751 -24.566 24.815 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.939 -25.361 23.265 1.00 0.00 H new ATOM 0 HG LEU A 41 7.233 -24.905 23.285 1.00 0.00 H new ATOM 0 HD11 LEU A 41 6.888 -22.581 24.035 1.00 0.00 H new ATOM 0 HD12 LEU A 41 7.337 -23.649 25.386 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.545 -22.548 24.683 1.00 0.00 H new ATOM 0 HD21 LEU A 41 7.730 -23.032 21.749 1.00 0.00 H new ATOM 0 HD22 LEU A 41 9.416 -23.020 22.316 1.00 0.00 H new ATOM 0 HD23 LEU A 41 8.783 -24.433 21.439 1.00 0.00 H new ATOM 595 N PHE A 42 6.716 -25.713 25.845 1.00 0.00 N ATOM 596 CA PHE A 42 5.889 -25.384 27.006 1.00 0.00 C ATOM 597 C PHE A 42 6.008 -26.449 28.089 1.00 0.00 C ATOM 598 O PHE A 42 6.059 -26.139 29.279 1.00 0.00 O ATOM 599 CB PHE A 42 4.432 -25.273 26.576 1.00 0.00 C ATOM 600 CG PHE A 42 3.509 -24.915 27.715 1.00 0.00 C ATOM 601 CD1 PHE A 42 3.021 -25.911 28.545 1.00 0.00 C ATOM 602 CD2 PHE A 42 3.147 -23.596 27.933 1.00 0.00 C ATOM 603 CE1 PHE A 42 2.173 -25.589 29.591 1.00 0.00 C ATOM 604 CE2 PHE A 42 2.299 -23.273 28.980 1.00 0.00 C ATOM 605 CZ PHE A 42 1.811 -24.269 29.809 1.00 0.00 C ATOM 0 H PHE A 42 6.245 -25.584 24.950 1.00 0.00 H new ATOM 0 HA PHE A 42 6.238 -24.435 27.413 1.00 0.00 H new ATOM 0 HB2 PHE A 42 4.346 -24.518 25.794 1.00 0.00 H new ATOM 0 HB3 PHE A 42 4.114 -26.220 26.141 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.302 -26.940 28.376 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.526 -22.819 27.286 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.793 -26.367 30.237 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.018 -22.244 29.150 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.149 -24.018 30.624 1.00 0.00 H new ATOM 615 N LYS A 43 6.038 -27.704 27.666 1.00 0.00 N ATOM 616 CA LYS A 43 6.134 -28.829 28.588 1.00 0.00 C ATOM 617 C LYS A 43 7.592 -29.045 29.022 1.00 0.00 C ATOM 618 O LYS A 43 7.850 -29.677 30.046 1.00 0.00 O ATOM 619 CB LYS A 43 5.525 -30.078 27.914 1.00 0.00 C ATOM 620 CG LYS A 43 6.302 -31.347 28.211 1.00 0.00 C ATOM 621 CD LYS A 43 5.410 -32.572 28.079 1.00 0.00 C ATOM 622 CE LYS A 43 5.246 -32.986 26.619 1.00 0.00 C ATOM 623 NZ LYS A 43 5.735 -34.375 26.393 1.00 0.00 N ATOM 0 H LYS A 43 5.997 -27.971 26.683 1.00 0.00 H new ATOM 0 HA LYS A 43 5.569 -28.624 29.497 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.496 -30.201 28.251 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.491 -29.923 26.836 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.146 -31.431 27.526 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.714 -31.299 29.219 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.837 -33.398 28.647 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.432 -32.360 28.511 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.196 -32.917 26.335 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.796 -32.296 25.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.611 -34.628 25.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.743 -34.433 26.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.193 -35.035 26.987 1.00 0.00 H new ATOM 637 N LYS A 44 8.537 -28.530 28.242 1.00 0.00 N ATOM 638 CA LYS A 44 9.956 -28.693 28.558 1.00 0.00 C ATOM 639 C LYS A 44 10.533 -27.449 29.232 1.00 0.00 C ATOM 640 O LYS A 44 11.635 -27.491 29.777 1.00 0.00 O ATOM 641 CB LYS A 44 10.746 -28.992 27.284 1.00 0.00 C ATOM 642 CG LYS A 44 9.954 -29.898 26.331 1.00 0.00 C ATOM 643 CD LYS A 44 10.893 -30.779 25.492 1.00 0.00 C ATOM 644 CE LYS A 44 11.175 -32.122 26.184 1.00 0.00 C ATOM 645 NZ LYS A 44 11.360 -31.946 27.653 1.00 0.00 N ATOM 0 H LYS A 44 8.350 -27.999 27.391 1.00 0.00 H new ATOM 0 HA LYS A 44 10.042 -29.528 29.254 1.00 0.00 H new ATOM 0 HB2 LYS A 44 10.992 -28.058 26.779 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.690 -29.472 27.544 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.276 -30.529 26.905 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.339 -29.286 25.671 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.447 -30.959 24.514 1.00 0.00 H new ATOM 0 HD3 LYS A 44 11.832 -30.252 25.322 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.349 -32.809 25.999 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.069 -32.574 25.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 11.582 -32.864 28.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 12.141 -31.282 27.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.485 -31.568 28.070 1.00 0.00 H new ATOM 659 N PHE A 45 9.801 -26.340 29.183 1.00 0.00 N ATOM 660 CA PHE A 45 10.271 -25.092 29.782 1.00 0.00 C ATOM 661 C PHE A 45 9.798 -24.966 31.226 1.00 0.00 C ATOM 662 O PHE A 45 10.573 -25.179 32.160 1.00 0.00 O ATOM 663 CB PHE A 45 9.789 -23.899 28.957 1.00 0.00 C ATOM 664 CG PHE A 45 10.342 -22.584 29.451 1.00 0.00 C ATOM 665 CD1 PHE A 45 11.637 -22.211 29.127 1.00 0.00 C ATOM 666 CD2 PHE A 45 9.557 -21.750 30.227 1.00 0.00 C ATOM 667 CE1 PHE A 45 12.143 -21.004 29.580 1.00 0.00 C ATOM 668 CE2 PHE A 45 10.062 -20.542 30.680 1.00 0.00 C ATOM 669 CZ PHE A 45 11.357 -20.169 30.356 1.00 0.00 C ATOM 0 H PHE A 45 8.885 -26.278 28.738 1.00 0.00 H new ATOM 0 HA PHE A 45 11.361 -25.103 29.785 1.00 0.00 H new ATOM 0 HB2 PHE A 45 10.079 -24.042 27.916 1.00 0.00 H new ATOM 0 HB3 PHE A 45 8.700 -23.862 28.982 1.00 0.00 H new ATOM 0 HD1 PHE A 45 12.251 -22.861 28.522 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.548 -22.041 30.480 1.00 0.00 H new ATOM 0 HE1 PHE A 45 13.152 -20.714 29.328 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.447 -19.892 31.285 1.00 0.00 H new ATOM 0 HZ PHE A 45 11.753 -19.228 30.708 1.00 0.00 H new ATOM 679 N THR A 46 8.530 -24.614 31.411 1.00 0.00 N ATOM 680 CA THR A 46 7.968 -24.454 32.745 1.00 0.00 C ATOM 681 C THR A 46 7.214 -25.707 33.166 1.00 0.00 C ATOM 682 O THR A 46 6.184 -25.627 33.835 1.00 0.00 O ATOM 683 CB THR A 46 7.032 -23.250 32.776 1.00 0.00 C ATOM 684 OG1 THR A 46 6.246 -23.217 31.593 1.00 0.00 O ATOM 685 CG2 THR A 46 7.819 -21.952 32.918 1.00 0.00 C ATOM 0 H THR A 46 7.872 -24.434 30.652 1.00 0.00 H new ATOM 0 HA THR A 46 8.787 -24.291 33.446 1.00 0.00 H new ATOM 0 HB THR A 46 6.376 -23.347 33.641 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.687 -24.021 31.549 1.00 0.00 H new ATOM 0 HG21 THR A 46 7.129 -21.108 32.938 1.00 0.00 H new ATOM 0 HG22 THR A 46 8.392 -21.974 33.845 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.499 -21.845 32.073 1.00 0.00 H new ATOM 693 N SER A 47 7.729 -26.866 32.770 1.00 0.00 N ATOM 694 CA SER A 47 7.099 -28.137 33.108 1.00 0.00 C ATOM 695 C SER A 47 8.156 -29.194 33.395 1.00 0.00 C ATOM 696 O SER A 47 9.026 -29.459 32.564 1.00 0.00 O ATOM 697 CB SER A 47 6.209 -28.595 31.961 1.00 0.00 C ATOM 698 OG SER A 47 4.845 -28.320 32.252 1.00 0.00 O ATOM 0 H SER A 47 8.580 -26.952 32.215 1.00 0.00 H new ATOM 0 HA SER A 47 6.491 -27.998 34.002 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.501 -28.088 31.041 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.343 -29.663 31.792 1.00 0.00 H new ATOM 0 HG SER A 47 4.285 -28.618 31.505 1.00 0.00 H new ATOM 704 N LYS A 48 8.079 -29.791 34.583 1.00 0.00 N ATOM 705 CA LYS A 48 9.021 -30.813 35.008 1.00 0.00 C ATOM 706 C LYS A 48 9.352 -31.768 33.864 1.00 0.00 C ATOM 707 O LYS A 48 8.462 -32.222 33.144 1.00 0.00 O ATOM 708 CB LYS A 48 8.456 -31.606 36.192 1.00 0.00 C ATOM 709 CG LYS A 48 8.171 -30.716 37.407 1.00 0.00 C ATOM 710 CD LYS A 48 9.455 -30.153 38.013 1.00 0.00 C ATOM 711 CE LYS A 48 9.330 -29.936 39.523 1.00 0.00 C ATOM 712 NZ LYS A 48 7.924 -29.636 39.922 1.00 0.00 N ATOM 0 H LYS A 48 7.360 -29.577 35.275 1.00 0.00 H new ATOM 0 HA LYS A 48 9.937 -30.309 35.317 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.536 -32.105 35.886 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.163 -32.386 36.474 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.519 -29.895 37.111 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.635 -31.292 38.162 1.00 0.00 H new ATOM 0 HD2 LYS A 48 10.280 -30.836 37.812 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.699 -29.207 37.530 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.676 -30.826 40.049 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.978 -29.114 39.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.923 -29.097 40.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.464 -29.075 39.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.404 -30.526 40.056 1.00 0.00 H new ATOM 726 N ALA A 49 10.636 -32.068 33.702 1.00 0.00 N ATOM 727 CA ALA A 49 11.089 -32.965 32.650 1.00 0.00 C ATOM 728 C ALA A 49 10.358 -34.299 32.734 1.00 0.00 C ATOM 729 O ALA A 49 10.538 -35.057 33.687 1.00 0.00 O ATOM 730 CB ALA A 49 12.589 -33.180 32.787 1.00 0.00 C ATOM 0 H ALA A 49 11.384 -31.700 34.290 1.00 0.00 H new ATOM 0 HA ALA A 49 10.872 -32.518 31.680 1.00 0.00 H new ATOM 0 HB1 ALA A 49 12.934 -33.852 32.001 1.00 0.00 H new ATOM 0 HB2 ALA A 49 13.103 -32.223 32.698 1.00 0.00 H new ATOM 0 HB3 ALA A 49 12.806 -33.619 33.761 1.00 0.00 H new ATOM 736 N SER A 50 9.533 -34.580 31.731 1.00 0.00 N ATOM 737 CA SER A 50 8.771 -35.824 31.689 1.00 0.00 C ATOM 738 C SER A 50 7.791 -35.887 32.852 1.00 0.00 C ATOM 739 O SER A 50 7.561 -36.997 33.379 1.00 0.00 O ATOM 740 CB SER A 50 9.718 -37.018 31.743 1.00 0.00 C ATOM 741 OG SER A 50 11.056 -36.597 31.518 1.00 0.00 O ATOM 742 OXT SER A 50 7.255 -34.827 33.238 1.00 0.00 O ATOM 0 H SER A 50 9.374 -33.962 30.935 1.00 0.00 H new ATOM 0 HA SER A 50 8.208 -35.856 30.756 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.642 -37.507 32.714 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.430 -37.754 30.992 1.00 0.00 H new ATOM 0 HG SER A 50 11.654 -37.373 31.557 1.00 0.00 H new TER 748 SER A 50