USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 319 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 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.57! K(o=-2.6!,f=-2) USER MOD Single : A 16 MET CE :methyl -177:sc= 0 (180deg=-0.0192) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.0296 X(o=-0.03,f=-0.085) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= -0.215 K(o=-0.21,f=-2.3!) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0419 X(o=-0.042,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -28.241 5.299 -6.843 1.00 0.00 N ATOM 2 CA ALA A 1 -27.423 4.664 -5.764 1.00 0.00 C ATOM 3 C ALA A 1 -28.117 3.398 -5.248 1.00 0.00 C ATOM 4 O ALA A 1 -29.246 3.441 -4.797 1.00 0.00 O ATOM 5 CB ALA A 1 -27.330 5.716 -4.656 1.00 0.00 C ATOM 0 H1 ALA A 1 -27.760 6.156 -7.184 1.00 0.00 H new ATOM 0 H2 ALA A 1 -28.356 4.630 -7.631 1.00 0.00 H new ATOM 0 H3 ALA A 1 -29.176 5.554 -6.465 1.00 0.00 H new ATOM 0 HA ALA A 1 -26.437 4.364 -6.120 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -26.742 5.321 -3.827 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -26.850 6.614 -5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -28.332 5.964 -4.305 1.00 0.00 H new ATOM 10 N SER A 2 -27.449 2.273 -5.311 1.00 0.00 N ATOM 11 CA SER A 2 -28.065 0.999 -4.827 1.00 0.00 C ATOM 12 C SER A 2 -27.111 0.277 -3.870 1.00 0.00 C ATOM 13 O SER A 2 -25.932 0.573 -3.818 1.00 0.00 O ATOM 14 CB SER A 2 -28.288 0.163 -6.086 1.00 0.00 C ATOM 15 OG SER A 2 -29.272 0.789 -6.898 1.00 0.00 O ATOM 0 H SER A 2 -26.502 2.182 -5.678 1.00 0.00 H new ATOM 0 HA SER A 2 -28.992 1.173 -4.281 1.00 0.00 H new ATOM 0 HB2 SER A 2 -27.354 0.062 -6.639 1.00 0.00 H new ATOM 0 HB3 SER A 2 -28.609 -0.843 -5.816 1.00 0.00 H new ATOM 0 HG SER A 2 -29.416 0.256 -7.707 1.00 0.00 H new ATOM 21 N ARG A 3 -27.613 -0.675 -3.120 1.00 0.00 N ATOM 22 CA ARG A 3 -26.734 -1.428 -2.170 1.00 0.00 C ATOM 23 C ARG A 3 -25.608 -2.129 -2.943 1.00 0.00 C ATOM 24 O ARG A 3 -24.455 -2.072 -2.558 1.00 0.00 O ATOM 25 CB ARG A 3 -27.651 -2.455 -1.495 1.00 0.00 C ATOM 26 CG ARG A 3 -28.355 -1.809 -0.297 1.00 0.00 C ATOM 27 CD ARG A 3 -29.809 -1.489 -0.662 1.00 0.00 C ATOM 28 NE ARG A 3 -30.631 -2.227 0.339 1.00 0.00 N ATOM 29 CZ ARG A 3 -31.400 -1.569 1.167 1.00 0.00 C ATOM 30 NH1 ARG A 3 -30.910 -1.112 2.289 1.00 0.00 N ATOM 31 NH2 ARG A 3 -32.657 -1.370 0.869 1.00 0.00 N ATOM 0 H ARG A 3 -28.592 -0.963 -3.125 1.00 0.00 H new ATOM 0 HA ARG A 3 -26.260 -0.774 -1.438 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -28.389 -2.822 -2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -27.069 -3.316 -1.166 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -28.325 -2.481 0.560 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -27.834 -0.897 -0.005 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -30.000 -0.417 -0.616 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -30.041 -1.811 -1.677 1.00 0.00 H new ATOM 0 HE ARG A 3 -30.594 -3.246 0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -29.929 -1.269 2.518 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -31.509 -0.599 2.936 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -33.036 -1.728 -0.008 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -33.259 -0.857 1.513 1.00 0.00 H new ATOM 45 N ALA A 4 -25.937 -2.777 -4.037 1.00 0.00 N ATOM 46 CA ALA A 4 -24.888 -3.471 -4.847 1.00 0.00 C ATOM 47 C ALA A 4 -23.891 -2.448 -5.405 1.00 0.00 C ATOM 48 O ALA A 4 -22.693 -2.646 -5.345 1.00 0.00 O ATOM 49 CB ALA A 4 -25.646 -4.161 -5.985 1.00 0.00 C ATOM 0 H ALA A 4 -26.886 -2.854 -4.402 1.00 0.00 H new ATOM 0 HA ALA A 4 -24.316 -4.184 -4.254 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -24.940 -4.692 -6.623 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -26.362 -4.869 -5.568 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -26.176 -3.413 -6.575 1.00 0.00 H new ATOM 55 N ALA A 5 -24.381 -1.351 -5.939 1.00 0.00 N ATOM 56 CA ALA A 5 -23.465 -0.303 -6.494 1.00 0.00 C ATOM 57 C ALA A 5 -22.504 0.191 -5.406 1.00 0.00 C ATOM 58 O ALA A 5 -21.324 0.362 -5.646 1.00 0.00 O ATOM 59 CB ALA A 5 -24.384 0.832 -6.955 1.00 0.00 C ATOM 0 H ALA A 5 -25.376 -1.138 -6.014 1.00 0.00 H new ATOM 0 HA ALA A 5 -22.852 -0.685 -7.311 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -23.783 1.639 -7.375 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -25.071 0.458 -7.714 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -24.953 1.208 -6.105 1.00 0.00 H new ATOM 65 N LEU A 6 -23.002 0.409 -4.209 1.00 0.00 N ATOM 66 CA LEU A 6 -22.117 0.880 -3.094 1.00 0.00 C ATOM 67 C LEU A 6 -20.954 -0.102 -2.893 1.00 0.00 C ATOM 68 O LEU A 6 -19.826 0.298 -2.668 1.00 0.00 O ATOM 69 CB LEU A 6 -23.014 0.913 -1.848 1.00 0.00 C ATOM 70 CG LEU A 6 -23.370 2.362 -1.488 1.00 0.00 C ATOM 71 CD1 LEU A 6 -22.096 3.147 -1.166 1.00 0.00 C ATOM 72 CD2 LEU A 6 -24.095 3.027 -2.664 1.00 0.00 C ATOM 0 H LEU A 6 -23.982 0.281 -3.957 1.00 0.00 H new ATOM 0 HA LEU A 6 -21.680 1.857 -3.302 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -23.924 0.342 -2.031 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -22.503 0.438 -1.011 1.00 0.00 H new ATOM 0 HG LEU A 6 -24.023 2.359 -0.615 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -22.356 4.174 -0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -21.586 2.682 -0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -21.438 3.144 -2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -24.345 4.055 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -23.447 3.023 -3.540 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -25.009 2.476 -2.886 1.00 0.00 H new ATOM 84 N ILE A 7 -21.222 -1.383 -2.987 1.00 0.00 N ATOM 85 CA ILE A 7 -20.135 -2.397 -2.818 1.00 0.00 C ATOM 86 C ILE A 7 -19.195 -2.357 -4.032 1.00 0.00 C ATOM 87 O ILE A 7 -17.996 -2.512 -3.900 1.00 0.00 O ATOM 88 CB ILE A 7 -20.854 -3.750 -2.723 1.00 0.00 C ATOM 89 CG1 ILE A 7 -21.692 -3.793 -1.439 1.00 0.00 C ATOM 90 CG2 ILE A 7 -19.826 -4.886 -2.691 1.00 0.00 C ATOM 91 CD1 ILE A 7 -22.916 -4.685 -1.654 1.00 0.00 C ATOM 0 H ILE A 7 -22.147 -1.769 -3.174 1.00 0.00 H new ATOM 0 HA ILE A 7 -19.523 -2.211 -1.935 1.00 0.00 H new ATOM 0 HB ILE A 7 -21.501 -3.872 -3.592 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -21.091 -4.175 -0.614 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -22.007 -2.786 -1.165 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -20.343 -5.843 -2.624 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -19.227 -4.861 -3.601 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -19.175 -4.764 -1.825 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -23.510 -4.714 -0.741 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -23.521 -4.283 -2.467 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -22.591 -5.694 -1.908 1.00 0.00 H new ATOM 103 N GLU A 8 -19.734 -2.134 -5.212 1.00 0.00 N ATOM 104 CA GLU A 8 -18.877 -2.065 -6.441 1.00 0.00 C ATOM 105 C GLU A 8 -17.866 -0.913 -6.322 1.00 0.00 C ATOM 106 O GLU A 8 -16.774 -0.976 -6.855 1.00 0.00 O ATOM 107 CB GLU A 8 -19.851 -1.805 -7.596 1.00 0.00 C ATOM 108 CG GLU A 8 -19.524 -2.736 -8.768 1.00 0.00 C ATOM 109 CD GLU A 8 -20.206 -2.220 -10.038 1.00 0.00 C ATOM 110 OE1 GLU A 8 -21.339 -2.606 -10.280 1.00 0.00 O ATOM 111 OE2 GLU A 8 -19.583 -1.446 -10.747 1.00 0.00 O ATOM 0 H GLU A 8 -20.731 -1.997 -5.375 1.00 0.00 H new ATOM 0 HA GLU A 8 -18.302 -2.979 -6.591 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -20.876 -1.969 -7.264 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -19.782 -0.765 -7.915 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -18.445 -2.785 -8.917 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -19.862 -3.748 -8.547 1.00 0.00 H new ATOM 118 N GLU A 9 -18.225 0.136 -5.622 1.00 0.00 N ATOM 119 CA GLU A 9 -17.295 1.294 -5.457 1.00 0.00 C ATOM 120 C GLU A 9 -16.294 1.019 -4.322 1.00 0.00 C ATOM 121 O GLU A 9 -15.117 1.304 -4.444 1.00 0.00 O ATOM 122 CB GLU A 9 -18.204 2.476 -5.101 1.00 0.00 C ATOM 123 CG GLU A 9 -17.489 3.797 -5.406 1.00 0.00 C ATOM 124 CD GLU A 9 -17.612 4.121 -6.897 1.00 0.00 C ATOM 125 OE1 GLU A 9 -18.697 4.487 -7.319 1.00 0.00 O ATOM 126 OE2 GLU A 9 -16.618 4.003 -7.592 1.00 0.00 O ATOM 0 H GLU A 9 -19.127 0.239 -5.156 1.00 0.00 H new ATOM 0 HA GLU A 9 -16.706 1.485 -6.354 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -19.132 2.416 -5.669 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -18.473 2.434 -4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -17.923 4.602 -4.813 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -16.438 3.726 -5.125 1.00 0.00 H new ATOM 133 N GLY A 10 -16.759 0.475 -3.220 1.00 0.00 N ATOM 134 CA GLY A 10 -15.850 0.186 -2.066 1.00 0.00 C ATOM 135 C GLY A 10 -14.755 -0.805 -2.471 1.00 0.00 C ATOM 136 O GLY A 10 -13.594 -0.599 -2.177 1.00 0.00 O ATOM 0 H GLY A 10 -17.735 0.218 -3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -15.396 1.112 -1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -16.427 -0.222 -1.236 1.00 0.00 H new ATOM 140 N GLN A 11 -15.107 -1.881 -3.135 1.00 0.00 N ATOM 141 CA GLN A 11 -14.067 -2.883 -3.546 1.00 0.00 C ATOM 142 C GLN A 11 -12.980 -2.213 -4.405 1.00 0.00 C ATOM 143 O GLN A 11 -11.820 -2.572 -4.334 1.00 0.00 O ATOM 144 CB GLN A 11 -14.819 -3.960 -4.342 1.00 0.00 C ATOM 145 CG GLN A 11 -15.332 -3.383 -5.666 1.00 0.00 C ATOM 146 CD GLN A 11 -16.291 -4.377 -6.322 1.00 0.00 C ATOM 147 OE1 GLN A 11 -16.062 -4.814 -7.432 1.00 0.00 O ATOM 148 NE2 GLN A 11 -17.363 -4.760 -5.681 1.00 0.00 N ATOM 0 H GLN A 11 -16.063 -2.109 -3.409 1.00 0.00 H new ATOM 0 HA GLN A 11 -13.556 -3.314 -2.685 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -14.159 -4.805 -4.537 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -15.655 -4.339 -3.754 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -15.840 -2.435 -5.489 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -14.495 -3.176 -6.333 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -17.558 -4.395 -4.749 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -18.005 -5.424 -6.113 1.00 0.00 H new ATOM 157 N ARG A 12 -13.345 -1.234 -5.200 1.00 0.00 N ATOM 158 CA ARG A 12 -12.329 -0.536 -6.047 1.00 0.00 C ATOM 159 C ARG A 12 -11.431 0.346 -5.168 1.00 0.00 C ATOM 160 O ARG A 12 -10.235 0.416 -5.370 1.00 0.00 O ATOM 161 CB ARG A 12 -13.137 0.321 -7.029 1.00 0.00 C ATOM 162 CG ARG A 12 -13.637 -0.552 -8.184 1.00 0.00 C ATOM 163 CD ARG A 12 -12.467 -0.904 -9.111 1.00 0.00 C ATOM 164 NE ARG A 12 -12.639 -0.025 -10.303 1.00 0.00 N ATOM 165 CZ ARG A 12 -12.340 -0.471 -11.494 1.00 0.00 C ATOM 166 NH1 ARG A 12 -13.230 -1.133 -12.185 1.00 0.00 N ATOM 167 NH2 ARG A 12 -11.149 -0.256 -11.990 1.00 0.00 N ATOM 0 H ARG A 12 -14.300 -0.890 -5.298 1.00 0.00 H new ATOM 0 HA ARG A 12 -11.677 -1.236 -6.570 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -13.981 0.781 -6.516 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -12.518 1.131 -7.414 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -14.091 -1.463 -7.794 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.410 -0.025 -8.743 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.509 -0.724 -8.623 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.489 -1.957 -9.391 1.00 0.00 H new ATOM 0 HE ARG A 12 -12.991 0.926 -10.188 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -14.157 -1.301 -11.794 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.998 -1.482 -13.115 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.456 0.259 -11.447 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.913 -0.603 -12.920 1.00 0.00 H new ATOM 181 N ILE A 13 -12.001 1.011 -4.189 1.00 0.00 N ATOM 182 CA ILE A 13 -11.180 1.880 -3.288 1.00 0.00 C ATOM 183 C ILE A 13 -10.373 1.005 -2.320 1.00 0.00 C ATOM 184 O ILE A 13 -9.188 1.204 -2.134 1.00 0.00 O ATOM 185 CB ILE A 13 -12.191 2.747 -2.524 1.00 0.00 C ATOM 186 CG1 ILE A 13 -12.874 3.719 -3.494 1.00 0.00 C ATOM 187 CG2 ILE A 13 -11.467 3.548 -1.435 1.00 0.00 C ATOM 188 CD1 ILE A 13 -14.158 4.260 -2.860 1.00 0.00 C ATOM 0 H ILE A 13 -12.998 0.989 -3.976 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.467 2.493 -3.839 1.00 0.00 H new ATOM 0 HB ILE A 13 -12.940 2.101 -2.065 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -12.201 4.542 -3.735 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -13.105 3.212 -4.431 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -12.188 4.162 -0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.982 2.862 -0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -10.716 4.190 -1.895 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -14.642 4.951 -3.551 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -14.833 3.432 -2.642 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -13.915 4.783 -1.935 1.00 0.00 H new ATOM 200 N ALA A 14 -11.011 0.031 -1.711 1.00 0.00 N ATOM 201 CA ALA A 14 -10.289 -0.870 -0.757 1.00 0.00 C ATOM 202 C ALA A 14 -9.131 -1.581 -1.472 1.00 0.00 C ATOM 203 O ALA A 14 -8.038 -1.679 -0.946 1.00 0.00 O ATOM 204 CB ALA A 14 -11.337 -1.883 -0.291 1.00 0.00 C ATOM 0 H ALA A 14 -12.002 -0.178 -1.835 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.856 -0.321 0.080 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.882 -2.580 0.413 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -12.158 -1.358 0.197 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -11.718 -2.434 -1.151 1.00 0.00 H new ATOM 210 N GLU A 15 -9.360 -2.066 -2.670 1.00 0.00 N ATOM 211 CA GLU A 15 -8.270 -2.760 -3.426 1.00 0.00 C ATOM 212 C GLU A 15 -7.111 -1.785 -3.679 1.00 0.00 C ATOM 213 O GLU A 15 -5.958 -2.123 -3.490 1.00 0.00 O ATOM 214 CB GLU A 15 -8.915 -3.199 -4.744 1.00 0.00 C ATOM 215 CG GLU A 15 -7.929 -4.052 -5.548 1.00 0.00 C ATOM 216 CD GLU A 15 -7.991 -3.643 -7.018 1.00 0.00 C ATOM 217 OE1 GLU A 15 -7.493 -2.576 -7.335 1.00 0.00 O ATOM 218 OE2 GLU A 15 -8.540 -4.398 -7.803 1.00 0.00 O ATOM 0 H GLU A 15 -10.255 -2.011 -3.156 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.857 -3.609 -2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.822 -3.769 -4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.210 -2.324 -5.324 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.918 -3.919 -5.164 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.174 -5.109 -5.442 1.00 0.00 H new ATOM 225 N MET A 16 -7.412 -0.572 -4.083 1.00 0.00 N ATOM 226 CA MET A 16 -6.328 0.433 -4.325 1.00 0.00 C ATOM 227 C MET A 16 -5.602 0.735 -3.006 1.00 0.00 C ATOM 228 O MET A 16 -4.394 0.888 -2.971 1.00 0.00 O ATOM 229 CB MET A 16 -7.041 1.686 -4.843 1.00 0.00 C ATOM 230 CG MET A 16 -7.229 1.580 -6.359 1.00 0.00 C ATOM 231 SD MET A 16 -7.390 3.240 -7.064 1.00 0.00 S ATOM 232 CE MET A 16 -9.087 3.559 -6.521 1.00 0.00 C ATOM 0 H MET A 16 -8.360 -0.236 -4.255 1.00 0.00 H new ATOM 0 HA MET A 16 -5.582 0.075 -5.035 1.00 0.00 H new ATOM 0 HB2 MET A 16 -8.009 1.795 -4.353 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.459 2.575 -4.600 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.380 1.064 -6.806 1.00 0.00 H new ATOM 0 HG3 MET A 16 -8.116 0.989 -6.586 1.00 0.00 H new ATOM 0 HE1 MET A 16 -9.414 4.527 -6.900 1.00 0.00 H new ATOM 0 HE2 MET A 16 -9.744 2.778 -6.904 1.00 0.00 H new ATOM 0 HE3 MET A 16 -9.126 3.564 -5.432 1.00 0.00 H new ATOM 242 N LEU A 17 -6.338 0.804 -1.919 1.00 0.00 N ATOM 243 CA LEU A 17 -5.707 1.074 -0.590 1.00 0.00 C ATOM 244 C LEU A 17 -4.702 -0.035 -0.261 1.00 0.00 C ATOM 245 O LEU A 17 -3.664 0.209 0.326 1.00 0.00 O ATOM 246 CB LEU A 17 -6.866 1.071 0.411 1.00 0.00 C ATOM 247 CG LEU A 17 -6.440 1.787 1.695 1.00 0.00 C ATOM 248 CD1 LEU A 17 -6.711 3.287 1.559 1.00 0.00 C ATOM 249 CD2 LEU A 17 -7.241 1.230 2.875 1.00 0.00 C ATOM 0 H LEU A 17 -7.351 0.684 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.162 2.018 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.735 1.567 -0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.163 0.046 0.636 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.376 1.625 1.866 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.407 3.796 2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.144 3.684 0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.775 3.451 1.389 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.940 1.738 3.791 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.305 1.393 2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.049 0.161 2.973 1.00 0.00 H new ATOM 261 N LYS A 18 -5.003 -1.247 -0.658 1.00 0.00 N ATOM 262 CA LYS A 18 -4.068 -2.386 -0.400 1.00 0.00 C ATOM 263 C LYS A 18 -2.719 -2.101 -1.073 1.00 0.00 C ATOM 264 O LYS A 18 -1.670 -2.340 -0.506 1.00 0.00 O ATOM 265 CB LYS A 18 -4.742 -3.608 -1.033 1.00 0.00 C ATOM 266 CG LYS A 18 -4.067 -4.888 -0.529 1.00 0.00 C ATOM 267 CD LYS A 18 -4.773 -5.376 0.738 1.00 0.00 C ATOM 268 CE LYS A 18 -5.643 -6.594 0.406 1.00 0.00 C ATOM 269 NZ LYS A 18 -5.987 -7.199 1.725 1.00 0.00 N ATOM 0 H LYS A 18 -5.860 -1.497 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.876 -2.541 0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.803 -3.621 -0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.672 -3.552 -2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.106 -5.659 -1.299 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.014 -4.698 -0.321 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.037 -5.638 1.498 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.389 -4.579 1.153 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.540 -6.300 -0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.105 -7.302 -0.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.582 -8.039 1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.114 -7.476 2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.505 -6.505 2.301 1.00 0.00 H new ATOM 283 N SER A 19 -2.749 -1.573 -2.276 1.00 0.00 N ATOM 284 CA SER A 19 -1.475 -1.247 -2.991 1.00 0.00 C ATOM 285 C SER A 19 -0.741 -0.116 -2.260 1.00 0.00 C ATOM 286 O SER A 19 0.472 -0.110 -2.177 1.00 0.00 O ATOM 287 CB SER A 19 -1.896 -0.798 -4.392 1.00 0.00 C ATOM 288 OG SER A 19 -1.481 -1.773 -5.340 1.00 0.00 O ATOM 0 H SER A 19 -3.601 -1.355 -2.792 1.00 0.00 H new ATOM 0 HA SER A 19 -0.796 -2.099 -3.032 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.977 -0.668 -4.436 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.449 0.168 -4.627 1.00 0.00 H new ATOM 0 HG SER A 19 -1.750 -1.490 -6.239 1.00 0.00 H new ATOM 294 N LYS A 20 -1.471 0.833 -1.717 1.00 0.00 N ATOM 295 CA LYS A 20 -0.816 1.955 -0.973 1.00 0.00 C ATOM 296 C LYS A 20 -0.071 1.399 0.246 1.00 0.00 C ATOM 297 O LYS A 20 1.042 1.794 0.537 1.00 0.00 O ATOM 298 CB LYS A 20 -1.960 2.873 -0.525 1.00 0.00 C ATOM 299 CG LYS A 20 -2.040 4.089 -1.453 1.00 0.00 C ATOM 300 CD LYS A 20 -3.032 3.805 -2.583 1.00 0.00 C ATOM 301 CE LYS A 20 -2.666 4.648 -3.811 1.00 0.00 C ATOM 302 NZ LYS A 20 -2.354 3.661 -4.885 1.00 0.00 N ATOM 0 H LYS A 20 -2.489 0.877 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.091 2.489 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.904 2.328 -0.541 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.797 3.198 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.355 4.968 -0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.056 4.310 -1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.015 2.745 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.046 4.038 -2.258 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.491 5.299 -4.102 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.810 5.291 -3.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.095 4.166 -5.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.560 3.060 -4.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.189 3.068 -5.064 1.00 0.00 H new ATOM 316 N ILE A 21 -0.678 0.472 0.949 1.00 0.00 N ATOM 317 CA ILE A 21 -0.011 -0.131 2.145 1.00 0.00 C ATOM 318 C ILE A 21 1.210 -0.948 1.705 1.00 0.00 C ATOM 319 O ILE A 21 2.206 -1.015 2.401 1.00 0.00 O ATOM 320 CB ILE A 21 -1.076 -1.033 2.790 1.00 0.00 C ATOM 321 CG1 ILE A 21 -2.214 -0.170 3.356 1.00 0.00 C ATOM 322 CG2 ILE A 21 -0.451 -1.854 3.924 1.00 0.00 C ATOM 323 CD1 ILE A 21 -1.659 0.833 4.374 1.00 0.00 C ATOM 0 H ILE A 21 -1.608 0.107 0.745 1.00 0.00 H new ATOM 0 HA ILE A 21 0.349 0.622 2.846 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.472 -1.708 2.032 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.715 0.361 2.547 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.961 -0.806 3.831 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.213 -2.490 4.375 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.350 -2.475 3.524 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.046 -1.181 4.680 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.474 1.439 4.769 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.179 0.294 5.191 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.929 1.479 3.887 1.00 0.00 H new ATOM 335 N GLN A 22 1.139 -1.557 0.546 1.00 0.00 N ATOM 336 CA GLN A 22 2.294 -2.364 0.038 1.00 0.00 C ATOM 337 C GLN A 22 3.505 -1.451 -0.190 1.00 0.00 C ATOM 338 O GLN A 22 4.613 -1.776 0.194 1.00 0.00 O ATOM 339 CB GLN A 22 1.819 -2.970 -1.289 1.00 0.00 C ATOM 340 CG GLN A 22 1.880 -4.497 -1.207 1.00 0.00 C ATOM 341 CD GLN A 22 0.464 -5.060 -1.044 1.00 0.00 C ATOM 342 OE1 GLN A 22 0.009 -5.279 0.060 1.00 0.00 O ATOM 343 NE2 GLN A 22 -0.255 -5.304 -2.106 1.00 0.00 N ATOM 0 H GLN A 22 0.328 -1.530 -0.072 1.00 0.00 H new ATOM 0 HA GLN A 22 2.599 -3.137 0.743 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.800 -2.648 -1.504 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.445 -2.614 -2.108 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.342 -4.901 -2.108 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.502 -4.802 -0.366 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.127 -5.120 -3.034 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.199 -5.678 -2.008 1.00 0.00 H new ATOM 352 N GLY A 23 3.296 -0.306 -0.799 1.00 0.00 N ATOM 353 CA GLY A 23 4.426 0.643 -1.041 1.00 0.00 C ATOM 354 C GLY A 23 4.997 1.100 0.305 1.00 0.00 C ATOM 355 O GLY A 23 6.196 1.224 0.468 1.00 0.00 O ATOM 0 H GLY A 23 2.388 0.011 -1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.202 0.159 -1.634 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.078 1.503 -1.613 1.00 0.00 H new ATOM 359 N LEU A 24 4.143 1.338 1.276 1.00 0.00 N ATOM 360 CA LEU A 24 4.629 1.771 2.623 1.00 0.00 C ATOM 361 C LEU A 24 5.588 0.716 3.191 1.00 0.00 C ATOM 362 O LEU A 24 6.624 1.038 3.740 1.00 0.00 O ATOM 363 CB LEU A 24 3.367 1.877 3.493 1.00 0.00 C ATOM 364 CG LEU A 24 3.434 3.130 4.376 1.00 0.00 C ATOM 365 CD1 LEU A 24 4.679 3.073 5.266 1.00 0.00 C ATOM 366 CD2 LEU A 24 3.496 4.381 3.493 1.00 0.00 C ATOM 0 H LEU A 24 3.130 1.250 1.191 1.00 0.00 H new ATOM 0 HA LEU A 24 5.171 2.716 2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.482 1.918 2.858 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.271 0.988 4.117 1.00 0.00 H new ATOM 0 HG LEU A 24 2.544 3.171 5.003 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.721 3.965 5.891 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.632 2.188 5.900 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.571 3.025 4.641 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.543 5.269 4.123 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.383 4.337 2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.606 4.428 2.866 1.00 0.00 H new ATOM 378 N LEU A 25 5.251 -0.544 3.047 1.00 0.00 N ATOM 379 CA LEU A 25 6.140 -1.632 3.561 1.00 0.00 C ATOM 380 C LEU A 25 7.396 -1.747 2.684 1.00 0.00 C ATOM 381 O LEU A 25 8.473 -2.036 3.172 1.00 0.00 O ATOM 382 CB LEU A 25 5.302 -2.914 3.471 1.00 0.00 C ATOM 383 CG LEU A 25 5.363 -3.665 4.805 1.00 0.00 C ATOM 384 CD1 LEU A 25 4.187 -4.640 4.895 1.00 0.00 C ATOM 385 CD2 LEU A 25 6.676 -4.447 4.893 1.00 0.00 C ATOM 0 H LEU A 25 4.396 -0.866 2.594 1.00 0.00 H new ATOM 0 HA LEU A 25 6.478 -1.440 4.579 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.268 -2.668 3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.676 -3.549 2.668 1.00 0.00 H new ATOM 0 HG LEU A 25 5.309 -2.950 5.626 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.230 -5.175 5.844 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.250 -4.087 4.832 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.243 -5.354 4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.719 -4.981 5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.729 -5.162 4.072 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.516 -3.756 4.828 1.00 0.00 H new ATOM 397 N GLN A 26 7.264 -1.519 1.396 1.00 0.00 N ATOM 398 CA GLN A 26 8.449 -1.608 0.480 1.00 0.00 C ATOM 399 C GLN A 26 9.565 -0.671 0.965 1.00 0.00 C ATOM 400 O GLN A 26 10.728 -1.031 0.974 1.00 0.00 O ATOM 401 CB GLN A 26 7.932 -1.166 -0.895 1.00 0.00 C ATOM 402 CG GLN A 26 8.000 -2.341 -1.878 1.00 0.00 C ATOM 403 CD GLN A 26 6.679 -3.116 -1.854 1.00 0.00 C ATOM 404 OE1 GLN A 26 5.774 -2.823 -2.613 1.00 0.00 O ATOM 405 NE2 GLN A 26 6.530 -4.102 -1.012 1.00 0.00 N ATOM 0 H GLN A 26 6.385 -1.275 0.939 1.00 0.00 H new ATOM 0 HA GLN A 26 8.869 -2.613 0.449 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.905 -0.810 -0.810 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.529 -0.333 -1.268 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.198 -1.973 -2.885 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.825 -3.002 -1.612 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.288 -4.348 -0.376 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.655 -4.626 -0.990 1.00 0.00 H new ATOM 414 N GLN A 27 9.213 0.524 1.380 1.00 0.00 N ATOM 415 CA GLN A 27 10.248 1.482 1.879 1.00 0.00 C ATOM 416 C GLN A 27 10.897 0.934 3.156 1.00 0.00 C ATOM 417 O GLN A 27 12.086 1.086 3.375 1.00 0.00 O ATOM 418 CB GLN A 27 9.489 2.782 2.170 1.00 0.00 C ATOM 419 CG GLN A 27 9.654 3.749 0.993 1.00 0.00 C ATOM 420 CD GLN A 27 8.811 3.270 -0.195 1.00 0.00 C ATOM 421 OE1 GLN A 27 9.253 2.453 -0.979 1.00 0.00 O ATOM 422 NE2 GLN A 27 7.609 3.750 -0.364 1.00 0.00 N ATOM 0 H GLN A 27 8.255 0.875 1.394 1.00 0.00 H new ATOM 0 HA GLN A 27 11.049 1.639 1.157 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.433 2.569 2.333 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.867 3.239 3.085 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.346 4.752 1.288 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.703 3.810 0.705 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.237 4.436 0.293 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.042 3.439 -1.153 1.00 0.00 H new ATOM 431 N ALA A 28 10.122 0.282 3.986 1.00 0.00 N ATOM 432 CA ALA A 28 10.682 -0.300 5.245 1.00 0.00 C ATOM 433 C ALA A 28 11.652 -1.438 4.907 1.00 0.00 C ATOM 434 O ALA A 28 12.619 -1.666 5.609 1.00 0.00 O ATOM 435 CB ALA A 28 9.475 -0.830 6.022 1.00 0.00 C ATOM 0 H ALA A 28 9.124 0.127 3.846 1.00 0.00 H new ATOM 0 HA ALA A 28 11.239 0.434 5.827 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.812 -1.272 6.960 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.789 -0.009 6.233 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.963 -1.586 5.427 1.00 0.00 H new ATOM 441 N SER A 29 11.407 -2.140 3.827 1.00 0.00 N ATOM 442 CA SER A 29 12.320 -3.255 3.421 1.00 0.00 C ATOM 443 C SER A 29 13.713 -2.693 3.116 1.00 0.00 C ATOM 444 O SER A 29 14.719 -3.282 3.467 1.00 0.00 O ATOM 445 CB SER A 29 11.694 -3.855 2.161 1.00 0.00 C ATOM 446 OG SER A 29 12.290 -5.119 1.896 1.00 0.00 O ATOM 0 H SER A 29 10.611 -1.988 3.207 1.00 0.00 H new ATOM 0 HA SER A 29 12.435 -4.004 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.618 -3.968 2.294 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.842 -3.186 1.314 1.00 0.00 H new ATOM 0 HG SER A 29 11.890 -5.507 1.090 1.00 0.00 H new ATOM 452 N LYS A 30 13.774 -1.546 2.482 1.00 0.00 N ATOM 453 CA LYS A 30 15.096 -0.928 2.170 1.00 0.00 C ATOM 454 C LYS A 30 15.760 -0.458 3.466 1.00 0.00 C ATOM 455 O LYS A 30 16.927 -0.702 3.689 1.00 0.00 O ATOM 456 CB LYS A 30 14.785 0.264 1.259 1.00 0.00 C ATOM 457 CG LYS A 30 14.704 -0.208 -0.195 1.00 0.00 C ATOM 458 CD LYS A 30 16.119 -0.405 -0.750 1.00 0.00 C ATOM 459 CE LYS A 30 16.485 -1.893 -0.711 1.00 0.00 C ATOM 460 NZ LYS A 30 17.307 -2.125 -1.934 1.00 0.00 N ATOM 0 H LYS A 30 12.963 -1.013 2.168 1.00 0.00 H new ATOM 0 HA LYS A 30 15.779 -1.628 1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.843 0.725 1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.558 1.025 1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.146 -1.142 -0.254 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.165 0.524 -0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 30 16.174 -0.033 -1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.834 0.171 -0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.045 -2.137 0.192 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.592 -2.518 -0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 17.594 -3.124 -1.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 16.747 -1.891 -2.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 18.154 -1.522 -1.903 1.00 0.00 H new ATOM 474 N GLN A 31 15.018 0.201 4.328 1.00 0.00 N ATOM 475 CA GLN A 31 15.601 0.679 5.624 1.00 0.00 C ATOM 476 C GLN A 31 16.212 -0.498 6.401 1.00 0.00 C ATOM 477 O GLN A 31 17.226 -0.356 7.056 1.00 0.00 O ATOM 478 CB GLN A 31 14.423 1.280 6.399 1.00 0.00 C ATOM 479 CG GLN A 31 14.946 2.242 7.473 1.00 0.00 C ATOM 480 CD GLN A 31 14.885 3.681 6.954 1.00 0.00 C ATOM 481 OE1 GLN A 31 15.803 4.146 6.310 1.00 0.00 O ATOM 482 NE2 GLN A 31 13.832 4.411 7.207 1.00 0.00 N ATOM 0 H GLN A 31 14.033 0.428 4.189 1.00 0.00 H new ATOM 0 HA GLN A 31 16.399 1.406 5.470 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.758 1.809 5.716 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.838 0.486 6.863 1.00 0.00 H new ATOM 0 HG2 GLN A 31 14.350 2.147 8.381 1.00 0.00 H new ATOM 0 HG3 GLN A 31 15.972 1.984 7.737 1.00 0.00 H new ATOM 0 HE21 GLN A 31 13.060 4.022 7.748 1.00 0.00 H new ATOM 0 HE22 GLN A 31 13.782 5.370 6.864 1.00 0.00 H new ATOM 491 N ALA A 32 15.606 -1.659 6.322 1.00 0.00 N ATOM 492 CA ALA A 32 16.153 -2.851 7.044 1.00 0.00 C ATOM 493 C ALA A 32 17.468 -3.310 6.396 1.00 0.00 C ATOM 494 O ALA A 32 18.337 -3.847 7.057 1.00 0.00 O ATOM 495 CB ALA A 32 15.080 -3.933 6.901 1.00 0.00 C ATOM 0 H ALA A 32 14.755 -1.832 5.788 1.00 0.00 H new ATOM 0 HA ALA A 32 16.373 -2.632 8.089 1.00 0.00 H new ATOM 0 HB1 ALA A 32 15.409 -4.841 7.406 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.150 -3.585 7.350 1.00 0.00 H new ATOM 0 HB3 ALA A 32 14.916 -4.145 5.845 1.00 0.00 H new ATOM 501 N GLN A 33 17.617 -3.101 5.109 1.00 0.00 N ATOM 502 CA GLN A 33 18.872 -3.523 4.413 1.00 0.00 C ATOM 503 C GLN A 33 19.797 -2.318 4.154 1.00 0.00 C ATOM 504 O GLN A 33 20.798 -2.438 3.472 1.00 0.00 O ATOM 505 CB GLN A 33 18.398 -4.133 3.091 1.00 0.00 C ATOM 506 CG GLN A 33 17.985 -5.591 3.322 1.00 0.00 C ATOM 507 CD GLN A 33 16.926 -5.999 2.292 1.00 0.00 C ATOM 508 OE1 GLN A 33 15.844 -6.417 2.653 1.00 0.00 O ATOM 509 NE2 GLN A 33 17.192 -5.898 1.017 1.00 0.00 N ATOM 0 H GLN A 33 16.921 -2.655 4.511 1.00 0.00 H new ATOM 0 HA GLN A 33 19.451 -4.226 5.011 1.00 0.00 H new ATOM 0 HB2 GLN A 33 17.557 -3.563 2.696 1.00 0.00 H new ATOM 0 HB3 GLN A 33 19.194 -4.082 2.348 1.00 0.00 H new ATOM 0 HG2 GLN A 33 18.855 -6.242 3.240 1.00 0.00 H new ATOM 0 HG3 GLN A 33 17.590 -5.711 4.331 1.00 0.00 H new ATOM 0 HE21 GLN A 33 18.100 -5.547 0.712 1.00 0.00 H new ATOM 0 HE22 GLN A 33 16.492 -6.170 0.327 1.00 0.00 H new ATOM 518 N ASP A 34 19.479 -1.164 4.697 1.00 0.00 N ATOM 519 CA ASP A 34 20.350 0.033 4.485 1.00 0.00 C ATOM 520 C ASP A 34 21.073 0.417 5.789 1.00 0.00 C ATOM 521 O ASP A 34 21.663 1.476 5.886 1.00 0.00 O ATOM 522 CB ASP A 34 19.398 1.149 4.040 1.00 0.00 C ATOM 523 CG ASP A 34 19.419 1.261 2.512 1.00 0.00 C ATOM 524 OD1 ASP A 34 18.741 0.475 1.867 1.00 0.00 O ATOM 525 OD2 ASP A 34 20.116 2.128 2.011 1.00 0.00 O ATOM 0 H ASP A 34 18.655 -1.002 5.276 1.00 0.00 H new ATOM 0 HA ASP A 34 21.128 -0.155 3.745 1.00 0.00 H new ATOM 0 HB2 ASP A 34 18.386 0.937 4.386 1.00 0.00 H new ATOM 0 HB3 ASP A 34 19.697 2.096 4.489 1.00 0.00 H new ATOM 530 N ILE A 35 21.039 -0.441 6.787 1.00 0.00 N ATOM 531 CA ILE A 35 21.733 -0.133 8.077 1.00 0.00 C ATOM 532 C ILE A 35 22.108 -1.440 8.801 1.00 0.00 C ATOM 533 O ILE A 35 21.672 -1.707 9.906 1.00 0.00 O ATOM 534 CB ILE A 35 20.729 0.705 8.891 1.00 0.00 C ATOM 535 CG1 ILE A 35 21.406 1.203 10.175 1.00 0.00 C ATOM 536 CG2 ILE A 35 19.497 -0.137 9.255 1.00 0.00 C ATOM 537 CD1 ILE A 35 20.674 2.441 10.697 1.00 0.00 C ATOM 0 H ILE A 35 20.559 -1.341 6.760 1.00 0.00 H new ATOM 0 HA ILE A 35 22.665 0.412 7.931 1.00 0.00 H new ATOM 0 HB ILE A 35 20.407 1.554 8.288 1.00 0.00 H new ATOM 0 HG12 ILE A 35 21.397 0.418 10.931 1.00 0.00 H new ATOM 0 HG13 ILE A 35 22.451 1.443 9.977 1.00 0.00 H new ATOM 0 HG21 ILE A 35 18.798 0.470 9.830 1.00 0.00 H new ATOM 0 HG22 ILE A 35 19.011 -0.484 8.343 1.00 0.00 H new ATOM 0 HG23 ILE A 35 19.806 -0.996 9.851 1.00 0.00 H new ATOM 0 HD11 ILE A 35 21.157 2.792 11.609 1.00 0.00 H new ATOM 0 HD12 ILE A 35 20.706 3.228 9.943 1.00 0.00 H new ATOM 0 HD13 ILE A 35 19.636 2.187 10.911 1.00 0.00 H new ATOM 549 N GLN A 36 22.921 -2.258 8.177 1.00 0.00 N ATOM 550 CA GLN A 36 23.336 -3.548 8.812 1.00 0.00 C ATOM 551 C GLN A 36 24.868 -3.623 8.909 1.00 0.00 C ATOM 552 O GLN A 36 25.566 -2.903 8.218 1.00 0.00 O ATOM 553 CB GLN A 36 22.799 -4.640 7.880 1.00 0.00 C ATOM 554 CG GLN A 36 21.318 -4.897 8.183 1.00 0.00 C ATOM 555 CD GLN A 36 21.193 -5.891 9.343 1.00 0.00 C ATOM 556 OE1 GLN A 36 21.468 -5.555 10.477 1.00 0.00 O ATOM 557 NE2 GLN A 36 20.785 -7.108 9.106 1.00 0.00 N ATOM 0 H GLN A 36 23.316 -2.087 7.252 1.00 0.00 H new ATOM 0 HA GLN A 36 22.950 -3.653 9.826 1.00 0.00 H new ATOM 0 HB2 GLN A 36 22.920 -4.336 6.840 1.00 0.00 H new ATOM 0 HB3 GLN A 36 23.372 -5.558 8.012 1.00 0.00 H new ATOM 0 HG2 GLN A 36 20.821 -3.961 8.438 1.00 0.00 H new ATOM 0 HG3 GLN A 36 20.819 -5.292 7.298 1.00 0.00 H new ATOM 0 HE21 GLN A 36 20.554 -7.392 8.154 1.00 0.00 H new ATOM 0 HE22 GLN A 36 20.698 -7.775 9.873 1.00 0.00 H new ATOM 566 N PRO A 37 25.342 -4.498 9.767 1.00 0.00 N ATOM 567 CA PRO A 37 26.808 -4.664 9.953 1.00 0.00 C ATOM 568 C PRO A 37 27.427 -5.380 8.744 1.00 0.00 C ATOM 569 O PRO A 37 27.395 -6.592 8.644 1.00 0.00 O ATOM 570 CB PRO A 37 26.914 -5.518 11.216 1.00 0.00 C ATOM 571 CG PRO A 37 25.619 -6.261 11.294 1.00 0.00 C ATOM 572 CD PRO A 37 24.572 -5.403 10.633 1.00 0.00 C ATOM 0 HA PRO A 37 27.340 -3.717 10.042 1.00 0.00 H new ATOM 0 HB2 PRO A 37 27.759 -6.204 11.158 1.00 0.00 H new ATOM 0 HB3 PRO A 37 27.067 -4.898 12.099 1.00 0.00 H new ATOM 0 HG2 PRO A 37 25.698 -7.226 10.793 1.00 0.00 H new ATOM 0 HG3 PRO A 37 25.353 -6.462 12.332 1.00 0.00 H new ATOM 0 HD2 PRO A 37 23.870 -6.005 10.056 1.00 0.00 H new ATOM 0 HD3 PRO A 37 23.988 -4.850 11.368 1.00 0.00 H new ATOM 580 N ALA A 38 27.990 -4.632 7.828 1.00 0.00 N ATOM 581 CA ALA A 38 28.615 -5.259 6.621 1.00 0.00 C ATOM 582 C ALA A 38 30.032 -5.748 6.951 1.00 0.00 C ATOM 583 O ALA A 38 30.437 -6.818 6.535 1.00 0.00 O ATOM 584 CB ALA A 38 28.661 -4.148 5.568 1.00 0.00 C ATOM 0 H ALA A 38 28.044 -3.614 7.863 1.00 0.00 H new ATOM 0 HA ALA A 38 28.053 -6.125 6.271 1.00 0.00 H new ATOM 0 HB1 ALA A 38 29.108 -4.533 4.652 1.00 0.00 H new ATOM 0 HB2 ALA A 38 27.649 -3.802 5.360 1.00 0.00 H new ATOM 0 HB3 ALA A 38 29.259 -3.317 5.942 1.00 0.00 H new ATOM 590 N MET A 39 30.785 -4.974 7.696 1.00 0.00 N ATOM 591 CA MET A 39 32.174 -5.391 8.058 1.00 0.00 C ATOM 592 C MET A 39 32.180 -6.078 9.431 1.00 0.00 C ATOM 593 O MET A 39 32.735 -7.148 9.594 1.00 0.00 O ATOM 594 CB MET A 39 32.985 -4.091 8.099 1.00 0.00 C ATOM 595 CG MET A 39 34.481 -4.415 8.067 1.00 0.00 C ATOM 596 SD MET A 39 35.342 -3.195 7.043 1.00 0.00 S ATOM 597 CE MET A 39 35.784 -2.048 8.371 1.00 0.00 C ATOM 0 H MET A 39 30.495 -4.070 8.069 1.00 0.00 H new ATOM 0 HA MET A 39 32.590 -6.104 7.346 1.00 0.00 H new ATOM 0 HB2 MET A 39 32.722 -3.460 7.250 1.00 0.00 H new ATOM 0 HB3 MET A 39 32.744 -3.529 9.001 1.00 0.00 H new ATOM 0 HG2 MET A 39 34.887 -4.408 9.079 1.00 0.00 H new ATOM 0 HG3 MET A 39 34.638 -5.417 7.667 1.00 0.00 H new ATOM 0 HE1 MET A 39 36.333 -1.203 7.955 1.00 0.00 H new ATOM 0 HE2 MET A 39 34.877 -1.687 8.857 1.00 0.00 H new ATOM 0 HE3 MET A 39 36.408 -2.561 9.102 1.00 0.00 H new ATOM 607 N GLN A 40 31.564 -5.468 10.416 1.00 0.00 N ATOM 608 CA GLN A 40 31.526 -6.077 11.780 1.00 0.00 C ATOM 609 C GLN A 40 30.193 -5.748 12.469 1.00 0.00 C ATOM 610 O GLN A 40 29.847 -4.578 12.529 1.00 0.00 O ATOM 611 CB GLN A 40 32.699 -5.440 12.534 1.00 0.00 C ATOM 612 CG GLN A 40 33.875 -6.423 12.586 1.00 0.00 C ATOM 613 CD GLN A 40 35.080 -5.828 11.847 1.00 0.00 C ATOM 614 OE1 GLN A 40 35.652 -4.849 12.283 1.00 0.00 O ATOM 615 NE2 GLN A 40 35.493 -6.383 10.740 1.00 0.00 N ATOM 616 OXT GLN A 40 29.538 -6.674 12.919 1.00 0.00 O ATOM 0 H GLN A 40 31.085 -4.572 10.332 1.00 0.00 H new ATOM 0 HA GLN A 40 31.607 -7.164 11.751 1.00 0.00 H new ATOM 0 HB2 GLN A 40 33.005 -4.518 12.039 1.00 0.00 H new ATOM 0 HB3 GLN A 40 32.392 -5.172 13.545 1.00 0.00 H new ATOM 0 HG2 GLN A 40 34.140 -6.634 13.622 1.00 0.00 H new ATOM 0 HG3 GLN A 40 33.589 -7.371 12.131 1.00 0.00 H new ATOM 0 HE21 GLN A 40 35.014 -7.205 10.372 1.00 0.00 H new ATOM 0 HE22 GLN A 40 36.295 -5.995 10.243 1.00 0.00 H new TER 625 GLN A 40