USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 409 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 GLN :FLIP amide:sc= -1.54 F(o=-7!,f=-5.6) USER MOD Set 1.2: A 51 GLN :FLIP amide:sc= -4.45 F(o=-6.6!,f=-5.6) USER MOD Set 1.3: A 55 TYR OH : rot 102:sc= 0.344 USER MOD Set 2.1: A 1 PHE N :NH3+ 179:sc= -1.44! (180deg=-0.271) USER MOD Set 2.2: A 4 GLN :FLIP amide:sc= -1.88! C(o=-13!,f=-3.3!) USER MOD Single : A 3 ASN : amide:sc= -0.929 K(o=-0.93,f=-3.5) USER MOD Single : A 5 HIS : no HE2:sc= -1.66 K(o=-1.7,f=-3!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00401 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 170:sc= -5.97! USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.048 USER MOD Single : A 44 HIS : no HE2:sc= -0.396 K(o=-0.4,f=-5.9!) USER MOD Single : A 45 SER OG : rot 180:sc= -0.537 USER MOD Single : A 48 SER OG : rot 180:sc= 0.0698 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 57 ASN :FLIP amide:sc= -1.07! C(o=-2!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -5.812 -12.519 2.788 1.00 0.00 N ATOM 2 CA PHE A 1 -5.550 -11.661 1.599 1.00 0.00 C ATOM 3 C PHE A 1 -6.396 -12.171 0.430 1.00 0.00 C ATOM 4 O PHE A 1 -5.992 -12.112 -0.714 1.00 0.00 O ATOM 5 CB PHE A 1 -4.062 -11.757 1.242 1.00 0.00 C ATOM 6 CG PHE A 1 -3.595 -10.666 0.301 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.478 -9.779 -0.332 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.223 -10.555 0.064 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.980 -8.804 -1.187 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.730 -9.575 -0.789 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.605 -8.699 -1.417 1.00 0.00 C ATOM 0 H1 PHE A 1 -5.230 -12.193 3.586 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.818 -12.458 3.045 1.00 0.00 H new ATOM 0 H3 PHE A 1 -5.571 -13.506 2.564 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.808 -10.623 1.811 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.473 -11.712 2.158 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.868 -12.727 0.785 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.541 -9.854 -0.155 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.539 -11.237 0.548 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.659 -8.123 -1.677 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.667 -9.495 -0.963 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.224 -7.938 -2.082 1.00 0.00 H new ATOM 23 N VAL A 2 -7.560 -12.692 0.716 1.00 0.00 N ATOM 24 CA VAL A 2 -8.440 -13.238 -0.364 1.00 0.00 C ATOM 25 C VAL A 2 -9.577 -12.254 -0.682 1.00 0.00 C ATOM 26 O VAL A 2 -9.442 -11.380 -1.515 1.00 0.00 O ATOM 27 CB VAL A 2 -9.031 -14.568 0.136 1.00 0.00 C ATOM 28 CG1 VAL A 2 -8.042 -15.709 -0.131 1.00 0.00 C ATOM 29 CG2 VAL A 2 -9.298 -14.475 1.649 1.00 0.00 C ATOM 0 H VAL A 2 -7.943 -12.764 1.658 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.860 -13.391 -1.274 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.964 -14.765 -0.392 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.465 -16.648 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.849 -15.780 -1.201 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.107 -15.511 0.393 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.717 -15.417 2.003 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.363 -14.274 2.172 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.004 -13.668 1.845 1.00 0.00 H new ATOM 39 N ASN A 3 -10.701 -12.405 -0.028 1.00 0.00 N ATOM 40 CA ASN A 3 -11.872 -11.504 -0.280 1.00 0.00 C ATOM 41 C ASN A 3 -11.968 -10.456 0.825 1.00 0.00 C ATOM 42 O ASN A 3 -13.033 -9.956 1.130 1.00 0.00 O ATOM 43 CB ASN A 3 -13.160 -12.331 -0.310 1.00 0.00 C ATOM 44 CG ASN A 3 -12.968 -13.548 -1.213 1.00 0.00 C ATOM 45 OD1 ASN A 3 -12.224 -14.451 -0.889 1.00 0.00 O ATOM 46 ND2 ASN A 3 -13.618 -13.610 -2.339 1.00 0.00 N ATOM 0 H ASN A 3 -10.861 -13.123 0.679 1.00 0.00 H new ATOM 0 HA ASN A 3 -11.737 -11.004 -1.239 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -13.422 -12.652 0.698 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.987 -11.722 -0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.503 -14.418 -2.951 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.243 -12.851 -2.610 1.00 0.00 H new ATOM 53 N GLN A 4 -10.868 -10.129 1.437 1.00 0.00 N ATOM 54 CA GLN A 4 -10.886 -9.121 2.537 1.00 0.00 C ATOM 55 C GLN A 4 -10.541 -7.738 1.973 1.00 0.00 C ATOM 56 O GLN A 4 -9.996 -7.609 0.895 1.00 0.00 O ATOM 57 CB GLN A 4 -9.866 -9.529 3.616 1.00 0.00 C ATOM 58 CG GLN A 4 -8.723 -10.335 2.986 1.00 0.00 C ATOM 59 CD GLN A 4 -7.691 -10.686 4.058 1.00 0.00 C ATOM 60 OE1 GLN A 4 -7.555 -11.931 4.424 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 -7.004 -9.822 4.566 1.00 0.00 N flip ATOM 0 H GLN A 4 -9.949 -10.517 1.223 1.00 0.00 H new ATOM 0 HA GLN A 4 -11.879 -9.079 2.984 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.468 -8.640 4.105 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.358 -10.123 4.386 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.114 -11.245 2.531 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.253 -9.758 2.190 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.112 -8.849 4.278 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.319 -10.069 5.280 1.00 0.00 H new ATOM 70 N HIS A 5 -10.883 -6.706 2.696 1.00 0.00 N ATOM 71 CA HIS A 5 -10.615 -5.317 2.223 1.00 0.00 C ATOM 72 C HIS A 5 -9.270 -4.815 2.755 1.00 0.00 C ATOM 73 O HIS A 5 -8.952 -4.963 3.918 1.00 0.00 O ATOM 74 CB HIS A 5 -11.725 -4.401 2.738 1.00 0.00 C ATOM 75 CG HIS A 5 -11.860 -4.566 4.227 1.00 0.00 C ATOM 76 ND1 HIS A 5 -11.022 -3.913 5.123 1.00 0.00 N ATOM 77 CD2 HIS A 5 -12.727 -5.304 4.995 1.00 0.00 C ATOM 78 CE1 HIS A 5 -11.400 -4.268 6.366 1.00 0.00 C ATOM 79 NE2 HIS A 5 -12.432 -5.112 6.339 1.00 0.00 N ATOM 0 H HIS A 5 -11.342 -6.767 3.605 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.585 -5.313 1.133 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.497 -3.363 2.495 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.668 -4.643 2.247 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -10.259 -3.280 4.883 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -13.516 -5.936 4.613 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.927 -3.914 7.270 1.00 0.00 H new ATOM 87 N LEU A 6 -8.486 -4.207 1.904 1.00 0.00 N ATOM 88 CA LEU A 6 -7.159 -3.666 2.330 1.00 0.00 C ATOM 89 C LEU A 6 -7.303 -2.160 2.573 1.00 0.00 C ATOM 90 O LEU A 6 -7.849 -1.442 1.759 1.00 0.00 O ATOM 91 CB LEU A 6 -6.130 -3.896 1.205 1.00 0.00 C ATOM 92 CG LEU A 6 -5.375 -5.243 1.356 1.00 0.00 C ATOM 93 CD1 LEU A 6 -6.249 -6.341 1.979 1.00 0.00 C ATOM 94 CD2 LEU A 6 -4.915 -5.709 -0.028 1.00 0.00 C ATOM 0 H LEU A 6 -8.710 -4.060 0.920 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.825 -4.167 3.239 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.639 -3.875 0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.410 -3.078 1.203 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.529 -5.074 2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.672 -7.262 2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.576 -6.027 2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.120 -6.514 1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.383 -6.656 0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.783 -5.843 -0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.252 -4.961 -0.462 1.00 0.00 H new ATOM 106 N CYS A 7 -6.805 -1.672 3.674 1.00 0.00 N ATOM 107 CA CYS A 7 -6.904 -0.210 3.954 1.00 0.00 C ATOM 108 C CYS A 7 -5.685 0.234 4.770 1.00 0.00 C ATOM 109 O CYS A 7 -5.396 -0.303 5.820 1.00 0.00 O ATOM 110 CB CYS A 7 -8.202 0.065 4.730 1.00 0.00 C ATOM 111 SG CYS A 7 -8.878 1.673 4.235 1.00 0.00 S ATOM 0 H CYS A 7 -6.333 -2.221 4.393 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.923 0.352 3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.929 -0.723 4.533 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.005 0.056 5.802 1.00 0.00 H new ATOM 116 N GLY A 8 -4.973 1.216 4.295 1.00 0.00 N ATOM 117 CA GLY A 8 -3.774 1.697 5.039 1.00 0.00 C ATOM 118 C GLY A 8 -2.647 0.663 4.938 1.00 0.00 C ATOM 119 O GLY A 8 -2.519 -0.037 3.953 1.00 0.00 O ATOM 0 H GLY A 8 -5.169 1.708 3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.441 2.651 4.631 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.029 1.869 6.085 1.00 0.00 H new ATOM 123 N SER A 9 -1.826 0.569 5.950 1.00 0.00 N ATOM 124 CA SER A 9 -0.697 -0.410 5.923 1.00 0.00 C ATOM 125 C SER A 9 -1.186 -1.769 5.413 1.00 0.00 C ATOM 126 O SER A 9 -0.454 -2.497 4.773 1.00 0.00 O ATOM 127 CB SER A 9 -0.135 -0.573 7.335 1.00 0.00 C ATOM 128 OG SER A 9 0.153 0.709 7.877 1.00 0.00 O ATOM 0 H SER A 9 -1.888 1.131 6.799 1.00 0.00 H new ATOM 0 HA SER A 9 0.079 -0.038 5.254 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.854 -1.095 7.967 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.769 -1.182 7.311 1.00 0.00 H new ATOM 0 HG SER A 9 0.512 0.608 8.783 1.00 0.00 H new ATOM 134 N ASP A 10 -2.415 -2.121 5.685 1.00 0.00 N ATOM 135 CA ASP A 10 -2.935 -3.434 5.206 1.00 0.00 C ATOM 136 C ASP A 10 -2.597 -3.587 3.721 1.00 0.00 C ATOM 137 O ASP A 10 -2.050 -4.584 3.295 1.00 0.00 O ATOM 138 CB ASP A 10 -4.458 -3.476 5.407 1.00 0.00 C ATOM 139 CG ASP A 10 -4.785 -3.915 6.838 1.00 0.00 C ATOM 140 OD1 ASP A 10 -4.795 -5.110 7.082 1.00 0.00 O ATOM 141 OD2 ASP A 10 -5.017 -3.048 7.664 1.00 0.00 O ATOM 0 H ASP A 10 -3.079 -1.558 6.216 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.479 -4.249 5.767 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.886 -2.493 5.213 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.908 -4.166 4.694 1.00 0.00 H new ATOM 146 N LEU A 11 -2.916 -2.599 2.935 1.00 0.00 N ATOM 147 CA LEU A 11 -2.613 -2.677 1.481 1.00 0.00 C ATOM 148 C LEU A 11 -1.111 -2.908 1.283 1.00 0.00 C ATOM 149 O LEU A 11 -0.698 -3.834 0.614 1.00 0.00 O ATOM 150 CB LEU A 11 -3.021 -1.358 0.799 1.00 0.00 C ATOM 151 CG LEU A 11 -2.537 -1.339 -0.659 1.00 0.00 C ATOM 152 CD1 LEU A 11 -2.973 -2.607 -1.378 1.00 0.00 C ATOM 153 CD2 LEU A 11 -3.135 -0.138 -1.392 1.00 0.00 C ATOM 0 H LEU A 11 -3.374 -1.739 3.237 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.170 -3.503 1.039 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.105 -1.244 0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.596 -0.514 1.341 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.449 -1.273 -0.656 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.623 -2.579 -2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.548 -3.475 -0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.061 -2.676 -1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.787 -0.132 -2.425 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.223 -0.207 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.822 0.782 -0.898 1.00 0.00 H new ATOM 165 N VAL A 12 -0.293 -2.061 1.847 1.00 0.00 N ATOM 166 CA VAL A 12 1.182 -2.218 1.679 1.00 0.00 C ATOM 167 C VAL A 12 1.583 -3.675 1.915 1.00 0.00 C ATOM 168 O VAL A 12 2.031 -4.357 1.015 1.00 0.00 O ATOM 169 CB VAL A 12 1.913 -1.325 2.688 1.00 0.00 C ATOM 170 CG1 VAL A 12 3.416 -1.339 2.394 1.00 0.00 C ATOM 171 CG2 VAL A 12 1.398 0.111 2.571 1.00 0.00 C ATOM 0 H VAL A 12 -0.582 -1.266 2.417 1.00 0.00 H new ATOM 0 HA VAL A 12 1.455 -1.928 0.665 1.00 0.00 H new ATOM 0 HB VAL A 12 1.731 -1.702 3.694 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.933 -0.703 3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.793 -2.359 2.474 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.593 -0.965 1.386 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.919 0.744 3.289 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.579 0.482 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.328 0.132 2.778 1.00 0.00 H new ATOM 181 N GLU A 13 1.432 -4.157 3.118 1.00 0.00 N ATOM 182 CA GLU A 13 1.814 -5.569 3.407 1.00 0.00 C ATOM 183 C GLU A 13 1.234 -6.481 2.331 1.00 0.00 C ATOM 184 O GLU A 13 1.786 -7.514 2.021 1.00 0.00 O ATOM 185 CB GLU A 13 1.261 -5.981 4.770 1.00 0.00 C ATOM 186 CG GLU A 13 1.927 -5.147 5.868 1.00 0.00 C ATOM 187 CD GLU A 13 1.654 -5.785 7.231 1.00 0.00 C ATOM 188 OE1 GLU A 13 0.499 -6.055 7.516 1.00 0.00 O ATOM 189 OE2 GLU A 13 2.604 -5.993 7.967 1.00 0.00 O ATOM 0 H GLU A 13 1.061 -3.636 3.912 1.00 0.00 H new ATOM 0 HA GLU A 13 2.901 -5.655 3.415 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.181 -5.837 4.794 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.445 -7.041 4.943 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.001 -5.086 5.692 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.542 -4.127 5.848 1.00 0.00 H new ATOM 196 N ALA A 14 0.126 -6.105 1.757 1.00 0.00 N ATOM 197 CA ALA A 14 -0.484 -6.954 0.699 1.00 0.00 C ATOM 198 C ALA A 14 0.270 -6.743 -0.620 1.00 0.00 C ATOM 199 O ALA A 14 0.747 -7.684 -1.220 1.00 0.00 O ATOM 200 CB ALA A 14 -1.977 -6.596 0.557 1.00 0.00 C ATOM 0 H ALA A 14 -0.382 -5.248 1.975 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.409 -8.007 0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.428 -7.216 -0.218 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.485 -6.773 1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.075 -5.545 0.283 1.00 0.00 H new ATOM 206 N LEU A 15 0.400 -5.527 -1.083 1.00 0.00 N ATOM 207 CA LEU A 15 1.138 -5.323 -2.361 1.00 0.00 C ATOM 208 C LEU A 15 2.492 -6.037 -2.269 1.00 0.00 C ATOM 209 O LEU A 15 2.991 -6.575 -3.237 1.00 0.00 O ATOM 210 CB LEU A 15 1.388 -3.831 -2.624 1.00 0.00 C ATOM 211 CG LEU A 15 0.110 -3.141 -3.152 1.00 0.00 C ATOM 212 CD1 LEU A 15 0.176 -1.631 -2.874 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.010 -3.336 -4.668 1.00 0.00 C ATOM 0 H LEU A 15 0.035 -4.683 -0.641 1.00 0.00 H new ATOM 0 HA LEU A 15 0.537 -5.726 -3.176 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.714 -3.345 -1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.194 -3.716 -3.349 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.748 -3.584 -2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.728 -1.152 -3.249 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.257 -1.462 -1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.046 -1.206 -3.375 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.914 -2.845 -5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.859 -2.901 -5.161 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.060 -4.401 -4.895 1.00 0.00 H new ATOM 225 N TYR A 16 3.094 -6.031 -1.109 1.00 0.00 N ATOM 226 CA TYR A 16 4.419 -6.691 -0.953 1.00 0.00 C ATOM 227 C TYR A 16 4.384 -8.110 -1.536 1.00 0.00 C ATOM 228 O TYR A 16 5.245 -8.480 -2.307 1.00 0.00 O ATOM 229 CB TYR A 16 4.797 -6.727 0.528 1.00 0.00 C ATOM 230 CG TYR A 16 6.100 -7.475 0.697 1.00 0.00 C ATOM 231 CD1 TYR A 16 7.275 -6.979 0.116 1.00 0.00 C ATOM 232 CD2 TYR A 16 6.134 -8.663 1.432 1.00 0.00 C ATOM 233 CE1 TYR A 16 8.481 -7.672 0.272 1.00 0.00 C ATOM 234 CE2 TYR A 16 7.340 -9.357 1.589 1.00 0.00 C ATOM 235 CZ TYR A 16 8.513 -8.862 1.009 1.00 0.00 C ATOM 236 OH TYR A 16 9.702 -9.546 1.162 1.00 0.00 O ATOM 0 H TYR A 16 2.724 -5.597 -0.264 1.00 0.00 H new ATOM 0 HA TYR A 16 5.171 -6.121 -1.499 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.895 -5.712 0.914 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.009 -7.213 1.104 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.250 -6.061 -0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.229 -9.046 1.880 1.00 0.00 H new ATOM 0 HE1 TYR A 16 9.386 -7.289 -0.176 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.365 -10.275 2.158 1.00 0.00 H new ATOM 0 HH TYR A 16 9.550 -10.350 1.701 1.00 0.00 H new ATOM 246 N LEU A 17 3.404 -8.909 -1.198 1.00 0.00 N ATOM 247 CA LEU A 17 3.360 -10.286 -1.775 1.00 0.00 C ATOM 248 C LEU A 17 3.049 -10.177 -3.263 1.00 0.00 C ATOM 249 O LEU A 17 3.712 -10.756 -4.101 1.00 0.00 O ATOM 250 CB LEU A 17 2.248 -11.123 -1.135 1.00 0.00 C ATOM 251 CG LEU A 17 2.443 -11.244 0.382 1.00 0.00 C ATOM 252 CD1 LEU A 17 2.140 -9.902 1.072 1.00 0.00 C ATOM 253 CD2 LEU A 17 1.497 -12.334 0.918 1.00 0.00 C ATOM 0 H LEU A 17 2.645 -8.673 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 17 4.322 -10.764 -1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.280 -10.667 -1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.235 -12.117 -1.582 1.00 0.00 H new ATOM 0 HG LEU A 17 3.478 -11.512 0.594 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.283 -10.005 2.148 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.813 -9.135 0.688 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.109 -9.613 0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.626 -12.430 1.996 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.465 -12.060 0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.729 -13.285 0.439 1.00 0.00 H new ATOM 265 N VAL A 18 2.025 -9.441 -3.587 1.00 0.00 N ATOM 266 CA VAL A 18 1.627 -9.281 -5.009 1.00 0.00 C ATOM 267 C VAL A 18 2.834 -8.870 -5.849 1.00 0.00 C ATOM 268 O VAL A 18 3.214 -9.543 -6.786 1.00 0.00 O ATOM 269 CB VAL A 18 0.564 -8.187 -5.107 1.00 0.00 C ATOM 270 CG1 VAL A 18 0.103 -8.043 -6.542 1.00 0.00 C ATOM 271 CG2 VAL A 18 -0.640 -8.538 -4.246 1.00 0.00 C ATOM 0 H VAL A 18 1.441 -8.938 -2.919 1.00 0.00 H new ATOM 0 HA VAL A 18 1.235 -10.228 -5.380 1.00 0.00 H new ATOM 0 HB VAL A 18 1.004 -7.253 -4.758 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.654 -7.262 -6.604 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.952 -7.777 -7.172 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.321 -8.987 -6.885 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.388 -7.749 -4.327 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.069 -9.480 -4.587 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.328 -8.637 -3.206 1.00 0.00 H new ATOM 281 N CYS A 19 3.422 -7.755 -5.531 1.00 0.00 N ATOM 282 CA CYS A 19 4.587 -7.273 -6.319 1.00 0.00 C ATOM 283 C CYS A 19 5.829 -8.089 -5.960 1.00 0.00 C ATOM 284 O CYS A 19 6.762 -8.195 -6.730 1.00 0.00 O ATOM 285 CB CYS A 19 4.827 -5.801 -5.989 1.00 0.00 C ATOM 286 SG CYS A 19 3.242 -4.929 -5.868 1.00 0.00 S ATOM 0 H CYS A 19 3.145 -7.153 -4.755 1.00 0.00 H new ATOM 0 HA CYS A 19 4.385 -7.388 -7.384 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.372 -5.714 -5.049 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.446 -5.343 -6.760 1.00 0.00 H new ATOM 291 N GLY A 20 5.841 -8.671 -4.800 1.00 0.00 N ATOM 292 CA GLY A 20 7.015 -9.489 -4.388 1.00 0.00 C ATOM 293 C GLY A 20 8.310 -8.698 -4.593 1.00 0.00 C ATOM 294 O GLY A 20 8.460 -7.594 -4.109 1.00 0.00 O ATOM 0 H GLY A 20 5.088 -8.617 -4.115 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.918 -9.776 -3.341 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.047 -10.410 -4.969 1.00 0.00 H new ATOM 298 N GLU A 21 9.251 -9.265 -5.298 1.00 0.00 N ATOM 299 CA GLU A 21 10.546 -8.562 -5.529 1.00 0.00 C ATOM 300 C GLU A 21 10.380 -7.492 -6.606 1.00 0.00 C ATOM 301 O GLU A 21 11.217 -6.626 -6.765 1.00 0.00 O ATOM 302 CB GLU A 21 11.592 -9.574 -5.992 1.00 0.00 C ATOM 303 CG GLU A 21 11.919 -10.529 -4.845 1.00 0.00 C ATOM 304 CD GLU A 21 12.925 -11.578 -5.323 1.00 0.00 C ATOM 305 OE1 GLU A 21 14.106 -11.271 -5.345 1.00 0.00 O ATOM 306 OE2 GLU A 21 12.498 -12.670 -5.658 1.00 0.00 O ATOM 0 H GLU A 21 9.179 -10.188 -5.726 1.00 0.00 H new ATOM 0 HA GLU A 21 10.864 -8.090 -4.599 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.218 -10.133 -6.850 1.00 0.00 H new ATOM 0 HB3 GLU A 21 12.495 -9.057 -6.318 1.00 0.00 H new ATOM 0 HG2 GLU A 21 12.330 -9.974 -4.002 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.010 -11.016 -4.493 1.00 0.00 H new ATOM 313 N ARG A 22 9.317 -7.546 -7.353 1.00 0.00 N ATOM 314 CA ARG A 22 9.118 -6.529 -8.422 1.00 0.00 C ATOM 315 C ARG A 22 9.195 -5.131 -7.813 1.00 0.00 C ATOM 316 O ARG A 22 9.547 -4.174 -8.474 1.00 0.00 O ATOM 317 CB ARG A 22 7.744 -6.713 -9.071 1.00 0.00 C ATOM 318 CG ARG A 22 7.590 -8.153 -9.573 1.00 0.00 C ATOM 319 CD ARG A 22 6.176 -8.357 -10.133 1.00 0.00 C ATOM 320 NE ARG A 22 6.116 -7.842 -11.530 1.00 0.00 N ATOM 321 CZ ARG A 22 5.117 -8.170 -12.303 1.00 0.00 C ATOM 322 NH1 ARG A 22 4.170 -8.946 -11.851 1.00 0.00 N ATOM 323 NH2 ARG A 22 5.063 -7.720 -13.527 1.00 0.00 N ATOM 0 H ARG A 22 8.579 -8.246 -7.272 1.00 0.00 H new ATOM 0 HA ARG A 22 9.895 -6.651 -9.177 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.959 -6.484 -8.350 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.628 -6.016 -9.901 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.331 -8.360 -10.345 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.774 -8.854 -8.759 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.914 -9.415 -10.113 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.448 -7.836 -9.511 1.00 0.00 H new ATOM 0 HE ARG A 22 6.855 -7.234 -11.882 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.211 -9.296 -10.894 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.389 -9.202 -12.455 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.802 -7.112 -13.880 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.282 -7.977 -14.131 1.00 0.00 H new ATOM 337 N GLY A 23 8.855 -4.999 -6.561 1.00 0.00 N ATOM 338 CA GLY A 23 8.896 -3.657 -5.923 1.00 0.00 C ATOM 339 C GLY A 23 7.692 -2.854 -6.405 1.00 0.00 C ATOM 340 O GLY A 23 7.156 -3.108 -7.466 1.00 0.00 O ATOM 0 H GLY A 23 8.552 -5.761 -5.955 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.877 -3.753 -4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.822 -3.143 -6.181 1.00 0.00 H new ATOM 344 N PHE A 24 7.249 -1.893 -5.644 1.00 0.00 N ATOM 345 CA PHE A 24 6.073 -1.097 -6.078 1.00 0.00 C ATOM 346 C PHE A 24 6.080 0.266 -5.401 1.00 0.00 C ATOM 347 O PHE A 24 6.876 0.541 -4.525 1.00 0.00 O ATOM 348 CB PHE A 24 4.796 -1.844 -5.704 1.00 0.00 C ATOM 349 CG PHE A 24 4.637 -1.886 -4.199 1.00 0.00 C ATOM 350 CD1 PHE A 24 5.199 -2.938 -3.468 1.00 0.00 C ATOM 351 CD2 PHE A 24 3.917 -0.881 -3.537 1.00 0.00 C ATOM 352 CE1 PHE A 24 5.040 -2.990 -2.079 1.00 0.00 C ATOM 353 CE2 PHE A 24 3.762 -0.934 -2.146 1.00 0.00 C ATOM 354 CZ PHE A 24 4.321 -1.988 -1.419 1.00 0.00 C ATOM 0 H PHE A 24 7.650 -1.627 -4.745 1.00 0.00 H new ATOM 0 HA PHE A 24 6.117 -0.954 -7.158 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.933 -1.353 -6.155 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.829 -2.858 -6.102 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.756 -3.711 -3.976 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.483 -0.067 -4.099 1.00 0.00 H new ATOM 0 HE1 PHE A 24 5.473 -3.804 -1.516 1.00 0.00 H new ATOM 0 HE2 PHE A 24 3.210 -0.159 -1.635 1.00 0.00 H new ATOM 0 HZ PHE A 24 4.198 -2.029 -0.347 1.00 0.00 H new ATOM 364 N PHE A 25 5.183 1.115 -5.813 1.00 0.00 N ATOM 365 CA PHE A 25 5.084 2.483 -5.228 1.00 0.00 C ATOM 366 C PHE A 25 3.720 2.651 -4.566 1.00 0.00 C ATOM 367 O PHE A 25 2.695 2.396 -5.165 1.00 0.00 O ATOM 368 CB PHE A 25 5.220 3.518 -6.350 1.00 0.00 C ATOM 369 CG PHE A 25 4.261 3.176 -7.471 1.00 0.00 C ATOM 370 CD1 PHE A 25 2.937 3.640 -7.433 1.00 0.00 C ATOM 371 CD2 PHE A 25 4.693 2.388 -8.543 1.00 0.00 C ATOM 372 CE1 PHE A 25 2.049 3.314 -8.468 1.00 0.00 C ATOM 373 CE2 PHE A 25 3.807 2.064 -9.578 1.00 0.00 C ATOM 374 CZ PHE A 25 2.485 2.526 -9.540 1.00 0.00 C ATOM 0 H PHE A 25 4.500 0.916 -6.544 1.00 0.00 H new ATOM 0 HA PHE A 25 5.874 2.624 -4.490 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.007 4.516 -5.967 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.244 3.532 -6.724 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.602 4.249 -6.606 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.711 2.029 -8.573 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.030 3.670 -8.438 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.143 1.458 -10.406 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.802 2.274 -10.338 1.00 0.00 H new ATOM 384 N TYR A 26 3.687 3.094 -3.343 1.00 0.00 N ATOM 385 CA TYR A 26 2.371 3.294 -2.686 1.00 0.00 C ATOM 386 C TYR A 26 1.687 4.462 -3.388 1.00 0.00 C ATOM 387 O TYR A 26 2.284 5.128 -4.211 1.00 0.00 O ATOM 388 CB TYR A 26 2.550 3.604 -1.192 1.00 0.00 C ATOM 389 CG TYR A 26 1.260 3.291 -0.462 1.00 0.00 C ATOM 390 CD1 TYR A 26 0.821 1.966 -0.367 1.00 0.00 C ATOM 391 CD2 TYR A 26 0.500 4.320 0.112 1.00 0.00 C ATOM 392 CE1 TYR A 26 -0.373 1.672 0.304 1.00 0.00 C ATOM 393 CE2 TYR A 26 -0.693 4.022 0.781 1.00 0.00 C ATOM 394 CZ TYR A 26 -1.128 2.699 0.877 1.00 0.00 C ATOM 395 OH TYR A 26 -2.304 2.405 1.537 1.00 0.00 O ATOM 0 H TYR A 26 4.504 3.324 -2.776 1.00 0.00 H new ATOM 0 HA TYR A 26 1.769 2.389 -2.761 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.368 3.012 -0.781 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.815 4.652 -1.055 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.402 1.171 -0.810 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.835 5.344 0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.711 0.649 0.379 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.277 4.816 1.223 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.704 3.233 1.877 1.00 0.00 H new ATOM 405 N THR A 27 0.449 4.719 -3.099 1.00 0.00 N ATOM 406 CA THR A 27 -0.225 5.843 -3.793 1.00 0.00 C ATOM 407 C THR A 27 0.471 7.159 -3.429 1.00 0.00 C ATOM 408 O THR A 27 1.384 7.188 -2.628 1.00 0.00 O ATOM 409 CB THR A 27 -1.698 5.893 -3.398 1.00 0.00 C ATOM 410 OG1 THR A 27 -2.316 6.955 -4.092 1.00 0.00 O ATOM 411 CG2 THR A 27 -1.842 6.106 -1.889 1.00 0.00 C ATOM 0 H THR A 27 -0.120 4.209 -2.423 1.00 0.00 H new ATOM 0 HA THR A 27 -0.162 5.694 -4.871 1.00 0.00 H new ATOM 0 HB THR A 27 -2.175 4.948 -3.657 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.287 6.901 -3.975 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.899 6.139 -1.625 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.361 5.284 -1.358 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.368 7.046 -1.607 1.00 0.00 H new ATOM 419 N ASP A 28 0.072 8.240 -4.043 1.00 0.00 N ATOM 420 CA ASP A 28 0.733 9.549 -3.769 1.00 0.00 C ATOM 421 C ASP A 28 0.938 9.737 -2.237 1.00 0.00 C ATOM 422 O ASP A 28 0.126 9.275 -1.462 1.00 0.00 O ATOM 423 CB ASP A 28 -0.154 10.685 -4.340 1.00 0.00 C ATOM 424 CG ASP A 28 0.645 11.557 -5.321 1.00 0.00 C ATOM 425 OD1 ASP A 28 1.383 10.997 -6.114 1.00 0.00 O ATOM 426 OD2 ASP A 28 0.502 12.767 -5.259 1.00 0.00 O ATOM 0 H ASP A 28 -0.686 8.273 -4.725 1.00 0.00 H new ATOM 0 HA ASP A 28 1.712 9.576 -4.248 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.019 10.258 -4.847 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.534 11.301 -3.525 1.00 0.00 H new ATOM 431 N PRO A 29 2.006 10.421 -1.836 1.00 0.00 N ATOM 432 CA PRO A 29 2.287 10.674 -0.402 1.00 0.00 C ATOM 433 C PRO A 29 1.398 11.817 0.119 1.00 0.00 C ATOM 434 O PRO A 29 1.419 12.147 1.288 1.00 0.00 O ATOM 435 CB PRO A 29 3.760 11.123 -0.386 1.00 0.00 C ATOM 436 CG PRO A 29 4.079 11.621 -1.816 1.00 0.00 C ATOM 437 CD PRO A 29 3.031 10.985 -2.749 1.00 0.00 C ATOM 0 HA PRO A 29 2.096 9.801 0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.917 11.916 0.346 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.415 10.298 -0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.033 12.709 -1.866 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.087 11.331 -2.111 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.598 11.726 -3.421 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.475 10.209 -3.373 1.00 0.00 H new ATOM 445 N THR A 30 0.662 12.455 -0.749 1.00 0.00 N ATOM 446 CA THR A 30 -0.177 13.611 -0.315 1.00 0.00 C ATOM 447 C THR A 30 -1.088 13.220 0.852 1.00 0.00 C ATOM 448 O THR A 30 -1.260 13.973 1.790 1.00 0.00 O ATOM 449 CB THR A 30 -1.020 14.084 -1.500 1.00 0.00 C ATOM 450 OG1 THR A 30 -1.983 13.090 -1.821 1.00 0.00 O ATOM 451 CG2 THR A 30 -0.107 14.324 -2.704 1.00 0.00 C ATOM 0 H THR A 30 0.604 12.226 -1.741 1.00 0.00 H new ATOM 0 HA THR A 30 0.475 14.416 0.024 1.00 0.00 H new ATOM 0 HB THR A 30 -1.532 15.011 -1.241 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.525 13.393 -2.579 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.704 14.661 -3.552 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.632 15.085 -2.454 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.402 13.396 -2.965 1.00 0.00 H new ATOM 459 N GLY A 31 -1.664 12.055 0.817 1.00 0.00 N ATOM 460 CA GLY A 31 -2.551 11.632 1.942 1.00 0.00 C ATOM 461 C GLY A 31 -3.822 12.491 1.973 1.00 0.00 C ATOM 462 O GLY A 31 -4.795 12.143 2.612 1.00 0.00 O ATOM 0 H GLY A 31 -1.563 11.376 0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.817 10.581 1.828 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.018 11.725 2.888 1.00 0.00 H new ATOM 466 N GLY A 32 -3.829 13.609 1.290 1.00 0.00 N ATOM 467 CA GLY A 32 -5.046 14.482 1.284 1.00 0.00 C ATOM 468 C GLY A 32 -5.887 14.160 0.051 1.00 0.00 C ATOM 469 O GLY A 32 -7.050 14.498 -0.035 1.00 0.00 O ATOM 0 H GLY A 32 -3.046 13.956 0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.630 14.319 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.755 15.532 1.277 1.00 0.00 H new ATOM 473 N GLY A 33 -5.299 13.492 -0.895 1.00 0.00 N ATOM 474 CA GLY A 33 -6.031 13.112 -2.129 1.00 0.00 C ATOM 475 C GLY A 33 -5.096 12.271 -3.001 1.00 0.00 C ATOM 476 O GLY A 33 -4.853 12.609 -4.142 1.00 0.00 O ATOM 0 H GLY A 33 -4.326 13.188 -0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.929 12.546 -1.879 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.355 14.002 -2.668 1.00 0.00 H new ATOM 480 N PRO A 34 -4.577 11.200 -2.434 1.00 0.00 N ATOM 481 CA PRO A 34 -3.645 10.316 -3.154 1.00 0.00 C ATOM 482 C PRO A 34 -4.384 9.560 -4.260 1.00 0.00 C ATOM 483 O PRO A 34 -5.559 9.761 -4.494 1.00 0.00 O ATOM 484 CB PRO A 34 -3.146 9.337 -2.074 1.00 0.00 C ATOM 485 CG PRO A 34 -4.158 9.411 -0.913 1.00 0.00 C ATOM 486 CD PRO A 34 -4.869 10.768 -1.043 1.00 0.00 C ATOM 0 HA PRO A 34 -2.831 10.860 -3.634 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.083 8.323 -2.469 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.147 9.610 -1.735 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.874 8.591 -0.969 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.652 9.328 0.049 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.941 10.674 -0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.492 11.487 -0.315 1.00 0.00 H new ATOM 494 N ARG A 35 -3.700 8.672 -4.920 1.00 0.00 N ATOM 495 CA ARG A 35 -4.348 7.873 -5.991 1.00 0.00 C ATOM 496 C ARG A 35 -5.507 7.089 -5.370 1.00 0.00 C ATOM 497 O ARG A 35 -5.360 5.950 -4.973 1.00 0.00 O ATOM 498 CB ARG A 35 -3.313 6.902 -6.587 1.00 0.00 C ATOM 499 CG ARG A 35 -3.700 6.523 -8.020 1.00 0.00 C ATOM 500 CD ARG A 35 -2.712 5.480 -8.550 1.00 0.00 C ATOM 501 NE ARG A 35 -2.876 5.339 -10.024 1.00 0.00 N ATOM 502 CZ ARG A 35 -1.952 4.743 -10.729 1.00 0.00 C ATOM 503 NH1 ARG A 35 -0.885 4.274 -10.142 1.00 0.00 N ATOM 504 NH2 ARG A 35 -2.095 4.618 -12.020 1.00 0.00 N ATOM 0 H ARG A 35 -2.714 8.464 -4.762 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.724 8.521 -6.783 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.326 7.364 -6.580 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.250 6.005 -5.971 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.714 6.125 -8.042 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.691 7.407 -8.658 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.691 5.779 -8.315 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.884 4.521 -8.062 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.709 5.708 -10.482 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.773 4.373 -9.133 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.163 3.808 -10.692 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.928 4.986 -12.479 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.373 4.153 -12.570 1.00 0.00 H new ATOM 518 N ARG A 36 -6.659 7.687 -5.280 1.00 0.00 N ATOM 519 CA ARG A 36 -7.819 6.972 -4.683 1.00 0.00 C ATOM 520 C ARG A 36 -8.133 5.735 -5.529 1.00 0.00 C ATOM 521 O ARG A 36 -9.082 5.020 -5.275 1.00 0.00 O ATOM 522 CB ARG A 36 -9.032 7.912 -4.654 1.00 0.00 C ATOM 523 CG ARG A 36 -9.012 8.797 -5.903 1.00 0.00 C ATOM 524 CD ARG A 36 -10.396 9.414 -6.128 1.00 0.00 C ATOM 525 NE ARG A 36 -10.709 10.353 -5.013 1.00 0.00 N ATOM 526 CZ ARG A 36 -11.687 11.208 -5.135 1.00 0.00 C ATOM 527 NH1 ARG A 36 -12.395 11.239 -6.230 1.00 0.00 N ATOM 528 NH2 ARG A 36 -11.958 12.033 -4.160 1.00 0.00 N ATOM 0 H ARG A 36 -6.848 8.639 -5.593 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.584 6.661 -3.665 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.955 7.333 -4.618 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.008 8.529 -3.756 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.267 9.585 -5.789 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.722 8.207 -6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.419 9.943 -7.081 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.151 8.630 -6.180 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.159 10.327 -4.155 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.184 10.594 -6.992 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.159 11.908 -6.324 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.405 12.009 -3.303 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.723 12.701 -4.255 1.00 0.00 H new ATOM 542 N GLY A 37 -7.345 5.481 -6.538 1.00 0.00 N ATOM 543 CA GLY A 37 -7.596 4.300 -7.404 1.00 0.00 C ATOM 544 C GLY A 37 -7.074 3.028 -6.732 1.00 0.00 C ATOM 545 O GLY A 37 -7.495 1.941 -7.063 1.00 0.00 O ATOM 0 H GLY A 37 -6.536 6.044 -6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.664 4.204 -7.599 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.107 4.437 -8.368 1.00 0.00 H new ATOM 549 N ILE A 38 -6.148 3.143 -5.803 1.00 0.00 N ATOM 550 CA ILE A 38 -5.604 1.917 -5.123 1.00 0.00 C ATOM 551 C ILE A 38 -6.251 1.752 -3.735 1.00 0.00 C ATOM 552 O ILE A 38 -6.785 0.709 -3.412 1.00 0.00 O ATOM 553 CB ILE A 38 -4.045 2.025 -5.023 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.361 0.662 -5.317 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.572 2.537 -3.649 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.113 -0.520 -4.676 1.00 0.00 C ATOM 0 H ILE A 38 -5.748 4.027 -5.488 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.848 1.030 -5.708 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.751 2.753 -5.779 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.304 0.512 -6.395 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.337 0.684 -4.944 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.483 2.592 -3.636 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.988 3.528 -3.467 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.910 1.854 -2.870 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.596 -1.450 -4.910 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.147 -0.386 -3.595 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.129 -0.561 -5.069 1.00 0.00 H new ATOM 568 N VAL A 39 -6.164 2.750 -2.899 1.00 0.00 N ATOM 569 CA VAL A 39 -6.725 2.620 -1.525 1.00 0.00 C ATOM 570 C VAL A 39 -8.237 2.392 -1.567 1.00 0.00 C ATOM 571 O VAL A 39 -8.722 1.368 -1.139 1.00 0.00 O ATOM 572 CB VAL A 39 -6.423 3.889 -0.718 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.639 3.599 0.769 1.00 0.00 C ATOM 574 CG2 VAL A 39 -4.966 4.329 -0.953 1.00 0.00 C ATOM 0 H VAL A 39 -5.729 3.649 -3.108 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.258 1.758 -1.048 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.089 4.690 -1.039 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.426 4.497 1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.673 3.297 0.934 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.972 2.797 1.084 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.761 5.231 -0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.290 3.534 -0.637 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.814 4.534 -2.013 1.00 0.00 H new ATOM 584 N GLU A 40 -8.988 3.336 -2.056 1.00 0.00 N ATOM 585 CA GLU A 40 -10.469 3.161 -2.092 1.00 0.00 C ATOM 586 C GLU A 40 -10.840 1.866 -2.821 1.00 0.00 C ATOM 587 O GLU A 40 -11.641 1.086 -2.347 1.00 0.00 O ATOM 588 CB GLU A 40 -11.105 4.349 -2.814 1.00 0.00 C ATOM 589 CG GLU A 40 -10.613 5.656 -2.185 1.00 0.00 C ATOM 590 CD GLU A 40 -11.527 6.807 -2.611 1.00 0.00 C ATOM 591 OE1 GLU A 40 -12.119 6.705 -3.672 1.00 0.00 O ATOM 592 OE2 GLU A 40 -11.618 7.771 -1.867 1.00 0.00 O ATOM 0 H GLU A 40 -8.644 4.220 -2.432 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.840 3.107 -1.068 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.848 4.324 -3.873 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.191 4.288 -2.748 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.605 5.568 -1.099 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.588 5.858 -2.496 1.00 0.00 H new ATOM 599 N GLN A 41 -10.279 1.636 -3.975 1.00 0.00 N ATOM 600 CA GLN A 41 -10.620 0.399 -4.735 1.00 0.00 C ATOM 601 C GLN A 41 -10.572 -0.824 -3.817 1.00 0.00 C ATOM 602 O GLN A 41 -11.529 -1.564 -3.705 1.00 0.00 O ATOM 603 CB GLN A 41 -9.622 0.207 -5.880 1.00 0.00 C ATOM 604 CG GLN A 41 -10.125 -0.891 -6.817 1.00 0.00 C ATOM 605 CD GLN A 41 -9.205 -0.992 -8.024 1.00 0.00 C ATOM 606 OE1 GLN A 41 -9.732 -1.087 -9.208 1.00 0.00 O flip ATOM 607 NE2 GLN A 41 -7.997 -0.985 -7.890 1.00 0.00 N flip ATOM 0 H GLN A 41 -9.600 2.250 -4.425 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.628 0.504 -5.135 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -9.499 1.140 -6.429 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.643 -0.060 -5.482 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -10.158 -1.845 -6.291 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -11.142 -0.670 -7.140 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.588 -0.910 -6.959 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.393 -1.054 -8.709 1.00 0.00 H new ATOM 616 N CYS A 42 -9.459 -1.058 -3.181 1.00 0.00 N ATOM 617 CA CYS A 42 -9.341 -2.253 -2.296 1.00 0.00 C ATOM 618 C CYS A 42 -9.890 -1.965 -0.891 1.00 0.00 C ATOM 619 O CYS A 42 -10.323 -2.864 -0.199 1.00 0.00 O ATOM 620 CB CYS A 42 -7.871 -2.654 -2.202 1.00 0.00 C ATOM 621 SG CYS A 42 -7.203 -2.885 -3.864 1.00 0.00 S ATOM 0 H CYS A 42 -8.624 -0.474 -3.235 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.929 -3.064 -2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.306 -1.885 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -7.770 -3.574 -1.627 1.00 0.00 H new ATOM 626 N CYS A 43 -9.881 -0.733 -0.454 1.00 0.00 N ATOM 627 CA CYS A 43 -10.411 -0.429 0.913 1.00 0.00 C ATOM 628 C CYS A 43 -11.928 -0.272 0.847 1.00 0.00 C ATOM 629 O CYS A 43 -12.660 -0.898 1.588 1.00 0.00 O ATOM 630 CB CYS A 43 -9.787 0.862 1.454 1.00 0.00 C ATOM 631 SG CYS A 43 -10.479 1.215 3.091 1.00 0.00 S ATOM 0 H CYS A 43 -9.534 0.071 -0.977 1.00 0.00 H new ATOM 0 HA CYS A 43 -10.153 -1.251 1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.704 0.758 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.988 1.690 0.774 1.00 0.00 H new ATOM 636 N HIS A 44 -12.409 0.560 -0.034 1.00 0.00 N ATOM 637 CA HIS A 44 -13.879 0.753 -0.144 1.00 0.00 C ATOM 638 C HIS A 44 -14.513 -0.519 -0.705 1.00 0.00 C ATOM 639 O HIS A 44 -15.663 -0.816 -0.444 1.00 0.00 O ATOM 640 CB HIS A 44 -14.172 1.928 -1.079 1.00 0.00 C ATOM 641 CG HIS A 44 -15.613 2.330 -0.943 1.00 0.00 C ATOM 642 ND1 HIS A 44 -16.653 1.412 -1.021 1.00 0.00 N ATOM 643 CD2 HIS A 44 -16.201 3.548 -0.735 1.00 0.00 C ATOM 644 CE1 HIS A 44 -17.804 2.092 -0.861 1.00 0.00 C ATOM 645 NE2 HIS A 44 -17.581 3.394 -0.684 1.00 0.00 N ATOM 0 H HIS A 44 -11.847 1.113 -0.681 1.00 0.00 H new ATOM 0 HA HIS A 44 -14.295 0.965 0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -13.524 2.770 -0.836 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -13.957 1.648 -2.110 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -16.561 0.407 -1.172 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -15.674 4.484 -0.627 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -18.784 1.639 -0.874 1.00 0.00 H new ATOM 653 N SER A 45 -13.769 -1.277 -1.474 1.00 0.00 N ATOM 654 CA SER A 45 -14.323 -2.542 -2.058 1.00 0.00 C ATOM 655 C SER A 45 -13.287 -3.660 -1.953 1.00 0.00 C ATOM 656 O SER A 45 -12.155 -3.445 -1.570 1.00 0.00 O ATOM 657 CB SER A 45 -14.671 -2.321 -3.528 1.00 0.00 C ATOM 658 OG SER A 45 -14.912 -3.579 -4.146 1.00 0.00 O ATOM 0 H SER A 45 -12.801 -1.075 -1.723 1.00 0.00 H new ATOM 0 HA SER A 45 -15.220 -2.823 -1.506 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.552 -1.685 -3.614 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.855 -1.804 -4.034 1.00 0.00 H new ATOM 0 HG SER A 45 -15.138 -3.442 -5.090 1.00 0.00 H new ATOM 664 N ILE A 46 -13.676 -4.857 -2.296 1.00 0.00 N ATOM 665 CA ILE A 46 -12.739 -6.014 -2.229 1.00 0.00 C ATOM 666 C ILE A 46 -12.049 -6.187 -3.587 1.00 0.00 C ATOM 667 O ILE A 46 -12.610 -6.750 -4.506 1.00 0.00 O ATOM 668 CB ILE A 46 -13.541 -7.283 -1.901 1.00 0.00 C ATOM 669 CG1 ILE A 46 -14.619 -6.980 -0.847 1.00 0.00 C ATOM 670 CG2 ILE A 46 -12.608 -8.364 -1.368 1.00 0.00 C ATOM 671 CD1 ILE A 46 -13.977 -6.473 0.449 1.00 0.00 C ATOM 0 H ILE A 46 -14.615 -5.085 -2.624 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.987 -5.840 -1.459 1.00 0.00 H new ATOM 0 HB ILE A 46 -14.023 -7.632 -2.815 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -15.313 -6.233 -1.232 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -15.200 -7.880 -0.644 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -13.184 -9.260 -1.138 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -11.856 -8.599 -2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.116 -8.006 -0.463 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -14.755 -6.264 1.183 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -13.302 -7.233 0.842 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -13.416 -5.561 0.245 1.00 0.00 H new ATOM 683 N CYS A 47 -10.836 -5.715 -3.725 1.00 0.00 N ATOM 684 CA CYS A 47 -10.120 -5.863 -5.029 1.00 0.00 C ATOM 685 C CYS A 47 -9.275 -7.140 -5.003 1.00 0.00 C ATOM 686 O CYS A 47 -8.709 -7.500 -3.990 1.00 0.00 O ATOM 687 CB CYS A 47 -9.218 -4.643 -5.266 1.00 0.00 C ATOM 688 SG CYS A 47 -7.688 -4.793 -4.309 1.00 0.00 S ATOM 0 H CYS A 47 -10.312 -5.235 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 47 -10.847 -5.929 -5.838 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -8.984 -4.557 -6.327 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.745 -3.732 -4.981 1.00 0.00 H new ATOM 693 N SER A 48 -9.186 -7.826 -6.108 1.00 0.00 N ATOM 694 CA SER A 48 -8.377 -9.076 -6.146 1.00 0.00 C ATOM 695 C SER A 48 -6.896 -8.720 -6.277 1.00 0.00 C ATOM 696 O SER A 48 -6.539 -7.600 -6.586 1.00 0.00 O ATOM 697 CB SER A 48 -8.812 -9.928 -7.343 1.00 0.00 C ATOM 698 OG SER A 48 -9.110 -9.076 -8.441 1.00 0.00 O ATOM 0 H SER A 48 -9.639 -7.575 -6.987 1.00 0.00 H new ATOM 0 HA SER A 48 -8.532 -9.640 -5.226 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.020 -10.626 -7.614 1.00 0.00 H new ATOM 0 HB3 SER A 48 -9.687 -10.523 -7.082 1.00 0.00 H new ATOM 0 HG SER A 48 -9.387 -9.617 -9.209 1.00 0.00 H new ATOM 704 N LEU A 49 -6.034 -9.670 -6.054 1.00 0.00 N ATOM 705 CA LEU A 49 -4.576 -9.398 -6.176 1.00 0.00 C ATOM 706 C LEU A 49 -4.310 -8.860 -7.575 1.00 0.00 C ATOM 707 O LEU A 49 -3.460 -8.018 -7.789 1.00 0.00 O ATOM 708 CB LEU A 49 -3.792 -10.699 -5.969 1.00 0.00 C ATOM 709 CG LEU A 49 -4.236 -11.397 -4.671 1.00 0.00 C ATOM 710 CD1 LEU A 49 -3.209 -12.465 -4.284 1.00 0.00 C ATOM 711 CD2 LEU A 49 -4.327 -10.392 -3.524 1.00 0.00 C ATOM 0 H LEU A 49 -6.276 -10.625 -5.792 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.262 -8.673 -5.425 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.949 -11.364 -6.818 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.724 -10.484 -5.926 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.213 -11.847 -4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.525 -12.958 -3.365 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.132 -13.202 -5.083 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.237 -11.996 -4.128 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.642 -10.905 -2.615 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.351 -9.935 -3.363 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.053 -9.619 -3.775 1.00 0.00 H new ATOM 723 N TYR A 50 -5.054 -9.341 -8.524 1.00 0.00 N ATOM 724 CA TYR A 50 -4.909 -8.892 -9.922 1.00 0.00 C ATOM 725 C TYR A 50 -4.774 -7.376 -9.970 1.00 0.00 C ATOM 726 O TYR A 50 -3.814 -6.833 -10.481 1.00 0.00 O ATOM 727 CB TYR A 50 -6.180 -9.316 -10.659 1.00 0.00 C ATOM 728 CG TYR A 50 -5.894 -9.454 -12.115 1.00 0.00 C ATOM 729 CD1 TYR A 50 -5.336 -10.634 -12.575 1.00 0.00 C ATOM 730 CD2 TYR A 50 -6.188 -8.413 -12.989 1.00 0.00 C ATOM 731 CE1 TYR A 50 -5.061 -10.791 -13.936 1.00 0.00 C ATOM 732 CE2 TYR A 50 -5.920 -8.557 -14.353 1.00 0.00 C ATOM 733 CZ TYR A 50 -5.355 -9.750 -14.830 1.00 0.00 C ATOM 734 OH TYR A 50 -5.088 -9.898 -16.176 1.00 0.00 O ATOM 0 H TYR A 50 -5.776 -10.047 -8.380 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.022 -9.329 -10.380 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -6.545 -10.262 -10.259 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -6.967 -8.578 -10.501 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.113 -11.433 -11.883 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.622 -7.497 -12.615 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.624 -11.710 -14.298 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.147 -7.753 -15.038 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.353 -9.084 -16.653 1.00 0.00 H new ATOM 744 N GLN A 51 -5.741 -6.699 -9.440 1.00 0.00 N ATOM 745 CA GLN A 51 -5.698 -5.214 -9.445 1.00 0.00 C ATOM 746 C GLN A 51 -4.461 -4.750 -8.691 1.00 0.00 C ATOM 747 O GLN A 51 -3.764 -3.848 -9.113 1.00 0.00 O ATOM 748 CB GLN A 51 -6.954 -4.667 -8.772 1.00 0.00 C ATOM 749 CG GLN A 51 -8.165 -5.477 -9.249 1.00 0.00 C ATOM 750 CD GLN A 51 -9.452 -4.758 -8.857 1.00 0.00 C ATOM 751 OE1 GLN A 51 -9.655 -3.549 -9.288 1.00 0.00 O flip ATOM 752 NE2 GLN A 51 -10.280 -5.303 -8.154 1.00 0.00 N flip ATOM 0 H GLN A 51 -6.565 -7.108 -9.000 1.00 0.00 H new ATOM 0 HA GLN A 51 -5.656 -4.847 -10.471 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -6.860 -4.732 -7.688 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.085 -3.613 -9.018 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.125 -5.607 -10.331 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.145 -6.473 -8.807 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.118 -6.252 -7.817 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -11.137 -4.811 -7.901 1.00 0.00 H new ATOM 761 N LEU A 52 -4.170 -5.370 -7.587 1.00 0.00 N ATOM 762 CA LEU A 52 -2.965 -4.969 -6.826 1.00 0.00 C ATOM 763 C LEU A 52 -1.748 -5.230 -7.702 1.00 0.00 C ATOM 764 O LEU A 52 -0.737 -4.561 -7.613 1.00 0.00 O ATOM 765 CB LEU A 52 -2.873 -5.787 -5.545 1.00 0.00 C ATOM 766 CG LEU A 52 -4.065 -5.462 -4.636 1.00 0.00 C ATOM 767 CD1 LEU A 52 -3.929 -6.266 -3.357 1.00 0.00 C ATOM 768 CD2 LEU A 52 -4.092 -3.964 -4.290 1.00 0.00 C ATOM 0 H LEU A 52 -4.712 -6.133 -7.182 1.00 0.00 H new ATOM 0 HA LEU A 52 -3.015 -3.914 -6.558 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.864 -6.851 -5.782 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.939 -5.567 -5.028 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.990 -5.715 -5.154 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.769 -6.047 -2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.922 -7.330 -3.595 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.997 -6.000 -2.857 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.945 -3.755 -3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.171 -3.693 -3.773 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.179 -3.380 -5.206 1.00 0.00 H new ATOM 780 N GLU A 53 -1.858 -6.198 -8.560 1.00 0.00 N ATOM 781 CA GLU A 53 -0.741 -6.530 -9.477 1.00 0.00 C ATOM 782 C GLU A 53 -0.662 -5.431 -10.542 1.00 0.00 C ATOM 783 O GLU A 53 0.259 -5.368 -11.332 1.00 0.00 O ATOM 784 CB GLU A 53 -1.030 -7.915 -10.114 1.00 0.00 C ATOM 785 CG GLU A 53 0.204 -8.827 -10.053 1.00 0.00 C ATOM 786 CD GLU A 53 1.262 -8.331 -11.040 1.00 0.00 C ATOM 787 OE1 GLU A 53 1.087 -8.553 -12.227 1.00 0.00 O ATOM 788 OE2 GLU A 53 2.229 -7.737 -10.592 1.00 0.00 O ATOM 0 H GLU A 53 -2.687 -6.782 -8.666 1.00 0.00 H new ATOM 0 HA GLU A 53 0.214 -6.582 -8.953 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.862 -8.390 -9.594 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.336 -7.783 -11.152 1.00 0.00 H new ATOM 0 HG2 GLU A 53 0.612 -8.836 -9.042 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.078 -9.852 -10.292 1.00 0.00 H new ATOM 795 N ASN A 54 -1.641 -4.571 -10.557 1.00 0.00 N ATOM 796 CA ASN A 54 -1.671 -3.467 -11.553 1.00 0.00 C ATOM 797 C ASN A 54 -0.719 -2.347 -11.118 1.00 0.00 C ATOM 798 O ASN A 54 -0.216 -1.599 -11.933 1.00 0.00 O ATOM 799 CB ASN A 54 -3.110 -2.928 -11.638 1.00 0.00 C ATOM 800 CG ASN A 54 -3.353 -2.272 -12.999 1.00 0.00 C ATOM 801 OD1 ASN A 54 -2.426 -1.846 -13.658 1.00 0.00 O ATOM 802 ND2 ASN A 54 -4.575 -2.176 -13.446 1.00 0.00 N ATOM 0 H ASN A 54 -2.431 -4.587 -9.913 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.352 -3.835 -12.528 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -3.820 -3.742 -11.487 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.282 -2.204 -10.842 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.754 -1.742 -14.352 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.351 -2.535 -12.890 1.00 0.00 H new ATOM 809 N TYR A 55 -0.478 -2.218 -9.838 1.00 0.00 N ATOM 810 CA TYR A 55 0.429 -1.136 -9.341 1.00 0.00 C ATOM 811 C TYR A 55 1.815 -1.707 -9.034 1.00 0.00 C ATOM 812 O TYR A 55 2.678 -1.016 -8.532 1.00 0.00 O ATOM 813 CB TYR A 55 -0.172 -0.537 -8.071 1.00 0.00 C ATOM 814 CG TYR A 55 -1.635 -0.284 -8.302 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.552 -1.305 -8.077 1.00 0.00 C ATOM 816 CD2 TYR A 55 -2.068 0.963 -8.750 1.00 0.00 C ATOM 817 CE1 TYR A 55 -3.920 -1.087 -8.298 1.00 0.00 C ATOM 818 CE2 TYR A 55 -3.432 1.189 -8.975 1.00 0.00 C ATOM 819 CZ TYR A 55 -4.359 0.164 -8.747 1.00 0.00 C ATOM 820 OH TYR A 55 -5.703 0.387 -8.969 1.00 0.00 O ATOM 0 H TYR A 55 -0.871 -2.817 -9.112 1.00 0.00 H new ATOM 0 HA TYR A 55 0.531 -0.367 -10.106 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.034 -1.218 -7.231 1.00 0.00 H new ATOM 0 HB3 TYR A 55 0.336 0.393 -7.815 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.210 -2.269 -7.731 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.353 1.754 -8.923 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.631 -1.881 -8.123 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.769 2.154 -9.324 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.079 0.893 -8.219 1.00 0.00 H new ATOM 830 N CYS A 56 2.044 -2.959 -9.331 1.00 0.00 N ATOM 831 CA CYS A 56 3.384 -3.550 -9.050 1.00 0.00 C ATOM 832 C CYS A 56 4.340 -3.215 -10.196 1.00 0.00 C ATOM 833 O CYS A 56 4.195 -3.699 -11.301 1.00 0.00 O ATOM 834 CB CYS A 56 3.262 -5.065 -8.920 1.00 0.00 C ATOM 835 SG CYS A 56 2.198 -5.469 -7.514 1.00 0.00 S ATOM 0 H CYS A 56 1.366 -3.594 -9.753 1.00 0.00 H new ATOM 0 HA CYS A 56 3.770 -3.137 -8.118 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.848 -5.487 -9.836 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.248 -5.509 -8.782 1.00 0.00 H new ATOM 840 N ASN A 57 5.317 -2.391 -9.940 1.00 0.00 N ATOM 841 CA ASN A 57 6.283 -2.025 -11.013 1.00 0.00 C ATOM 842 C ASN A 57 5.515 -1.584 -12.261 1.00 0.00 C ATOM 843 O ASN A 57 5.926 -1.957 -13.348 1.00 0.00 O ATOM 844 CB ASN A 57 7.150 -3.240 -11.346 1.00 0.00 C ATOM 845 CG ASN A 57 8.198 -2.850 -12.387 1.00 0.00 C ATOM 846 OD1 ASN A 57 8.712 -1.653 -12.354 1.00 0.00 O flip ATOM 847 ND2 ASN A 57 8.554 -3.642 -13.237 1.00 0.00 N flip ATOM 848 OXT ASN A 57 4.530 -0.880 -12.109 1.00 0.00 O ATOM 0 H ASN A 57 5.489 -1.955 -9.034 1.00 0.00 H new ATOM 0 HA ASN A 57 6.918 -1.207 -10.673 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.638 -3.610 -10.444 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.528 -4.050 -11.727 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.151 -4.579 -13.262 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.256 -3.370 -13.925 1.00 0.00 H new TER 855 ASN A 57