USER MOD reduce.3.24.130724 H: found=0, std=0, add=623, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 618 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -7:sc= 0.691 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 36:sc= 0.0392 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS :FLIP no HE2:sc= -3.76 F(o=-4.7!,f=-3.8) USER MOD Single : A 22 THR OG1 : rot -108:sc= -1.79! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 82:sc= -0.527 USER MOD Single : A 28 GLN : amide:sc= -6.73! C(o=-6.7!,f=-7.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -163:sc= -8.29! (180deg=-9.78!) USER MOD Single : A 44 GLN : amide:sc= -0.0265 X(o=-0.027,f=-0.048) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 CYS SG : rot -74:sc= 0.186 USER MOD Single : A 56 GLN : amide:sc= -2.26! C(o=-2.3!,f=-3.1!) USER MOD Single : A 58 THR OG1 : rot -125:sc= -0.626! USER MOD Single : A 63 GLN :FLIP amide:sc= -0.728 F(o=-1.7!,f=-0.73) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 ASN : amide:sc= -0.0153 X(o=-0.015,f=0) USER MOD Single : A 72 ASN : amide:sc= -3.63! C(o=-3.6!,f=-4.6!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.892 5.930 -1.963 1.00 0.00 N ATOM 2 CA GLY A 1 -6.137 5.659 -0.556 1.00 0.00 C ATOM 3 C GLY A 1 -7.489 6.223 -0.116 1.00 0.00 C ATOM 4 O GLY A 1 -7.545 7.205 0.623 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.969 5.537 -2.237 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.639 5.489 -2.537 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.892 6.957 -2.124 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.113 4.584 -0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.342 6.099 0.046 1.00 0.00 H new ATOM 8 N SER A 2 -8.546 5.579 -0.590 1.00 0.00 N ATOM 9 CA SER A 2 -9.894 6.005 -0.254 1.00 0.00 C ATOM 10 C SER A 2 -10.781 4.783 -0.003 1.00 0.00 C ATOM 11 O SER A 2 -11.022 3.989 -0.911 1.00 0.00 O ATOM 12 CB SER A 2 -10.489 6.874 -1.364 1.00 0.00 C ATOM 13 OG SER A 2 -11.054 6.090 -2.412 1.00 0.00 O ATOM 0 H SER A 2 -8.496 4.766 -1.204 1.00 0.00 H new ATOM 0 HA SER A 2 -9.847 6.605 0.655 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.256 7.524 -0.943 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.713 7.521 -1.773 1.00 0.00 H new ATOM 0 HG SER A 2 -10.849 5.144 -2.260 1.00 0.00 H new ATOM 19 N SER A 3 -11.243 4.671 1.234 1.00 0.00 N ATOM 20 CA SER A 3 -12.098 3.561 1.615 1.00 0.00 C ATOM 21 C SER A 3 -12.881 3.914 2.882 1.00 0.00 C ATOM 22 O SER A 3 -12.380 4.634 3.745 1.00 0.00 O ATOM 23 CB SER A 3 -11.280 2.286 1.836 1.00 0.00 C ATOM 24 OG SER A 3 -10.593 2.302 3.084 1.00 0.00 O ATOM 0 H SER A 3 -11.041 5.331 1.985 1.00 0.00 H new ATOM 0 HA SER A 3 -12.799 3.375 0.801 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.941 1.420 1.797 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.559 2.173 1.027 1.00 0.00 H new ATOM 0 HG SER A 3 -10.084 1.471 3.188 1.00 0.00 H new ATOM 30 N GLY A 4 -14.096 3.392 2.952 1.00 0.00 N ATOM 31 CA GLY A 4 -14.953 3.643 4.099 1.00 0.00 C ATOM 32 C GLY A 4 -15.289 2.341 4.828 1.00 0.00 C ATOM 33 O GLY A 4 -15.055 1.253 4.304 1.00 0.00 O ATOM 0 H GLY A 4 -14.508 2.796 2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.457 4.330 4.785 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.872 4.128 3.771 1.00 0.00 H new ATOM 37 N SER A 5 -15.833 2.495 6.027 1.00 0.00 N ATOM 38 CA SER A 5 -16.203 1.345 6.834 1.00 0.00 C ATOM 39 C SER A 5 -17.631 0.908 6.498 1.00 0.00 C ATOM 40 O SER A 5 -18.594 1.532 6.940 1.00 0.00 O ATOM 41 CB SER A 5 -16.081 1.656 8.326 1.00 0.00 C ATOM 42 OG SER A 5 -14.774 1.382 8.824 1.00 0.00 O ATOM 0 H SER A 5 -16.026 3.399 6.459 1.00 0.00 H new ATOM 0 HA SER A 5 -15.516 0.531 6.603 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.322 2.705 8.498 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.811 1.066 8.880 1.00 0.00 H new ATOM 0 HG SER A 5 -14.737 1.595 9.780 1.00 0.00 H new ATOM 48 N SER A 6 -17.721 -0.160 5.720 1.00 0.00 N ATOM 49 CA SER A 6 -19.015 -0.688 5.320 1.00 0.00 C ATOM 50 C SER A 6 -18.899 -2.182 5.014 1.00 0.00 C ATOM 51 O SER A 6 -18.595 -2.567 3.886 1.00 0.00 O ATOM 52 CB SER A 6 -19.563 0.062 4.104 1.00 0.00 C ATOM 53 OG SER A 6 -20.498 1.071 4.477 1.00 0.00 O ATOM 0 H SER A 6 -16.919 -0.675 5.356 1.00 0.00 H new ATOM 0 HA SER A 6 -19.712 -0.546 6.146 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.738 0.517 3.556 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.043 -0.645 3.428 1.00 0.00 H new ATOM 0 HG SER A 6 -20.215 1.484 5.319 1.00 0.00 H new ATOM 59 N GLY A 7 -19.147 -2.985 6.039 1.00 0.00 N ATOM 60 CA GLY A 7 -19.075 -4.429 5.894 1.00 0.00 C ATOM 61 C GLY A 7 -18.181 -5.044 6.972 1.00 0.00 C ATOM 62 O GLY A 7 -17.303 -4.373 7.513 1.00 0.00 O ATOM 0 H GLY A 7 -19.398 -2.662 6.974 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.076 -4.855 5.960 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.686 -4.680 4.907 1.00 0.00 H new ATOM 66 N SER A 8 -18.436 -6.313 7.254 1.00 0.00 N ATOM 67 CA SER A 8 -17.666 -7.026 8.258 1.00 0.00 C ATOM 68 C SER A 8 -16.454 -7.698 7.609 1.00 0.00 C ATOM 69 O SER A 8 -16.575 -8.319 6.554 1.00 0.00 O ATOM 70 CB SER A 8 -18.527 -8.067 8.977 1.00 0.00 C ATOM 71 OG SER A 8 -18.326 -8.045 10.387 1.00 0.00 O ATOM 0 H SER A 8 -19.166 -6.866 6.804 1.00 0.00 H new ATOM 0 HA SER A 8 -17.321 -6.305 8.999 1.00 0.00 H new ATOM 0 HB2 SER A 8 -19.578 -7.881 8.758 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.292 -9.060 8.593 1.00 0.00 H new ATOM 0 HG SER A 8 -18.895 -8.722 10.809 1.00 0.00 H new ATOM 77 N SER A 9 -15.313 -7.551 8.267 1.00 0.00 N ATOM 78 CA SER A 9 -14.080 -8.135 7.767 1.00 0.00 C ATOM 79 C SER A 9 -14.312 -9.598 7.386 1.00 0.00 C ATOM 80 O SER A 9 -14.097 -9.986 6.238 1.00 0.00 O ATOM 81 CB SER A 9 -12.960 -8.028 8.804 1.00 0.00 C ATOM 82 OG SER A 9 -12.659 -6.673 9.127 1.00 0.00 O ATOM 0 H SER A 9 -15.217 -7.036 9.142 1.00 0.00 H new ATOM 0 HA SER A 9 -13.772 -7.579 6.881 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.252 -8.560 9.709 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.064 -8.517 8.422 1.00 0.00 H new ATOM 0 HG SER A 9 -11.941 -6.647 9.793 1.00 0.00 H new ATOM 88 N ALA A 10 -14.748 -10.372 8.369 1.00 0.00 N ATOM 89 CA ALA A 10 -15.011 -11.784 8.151 1.00 0.00 C ATOM 90 C ALA A 10 -13.711 -12.484 7.750 1.00 0.00 C ATOM 91 O ALA A 10 -12.815 -11.860 7.185 1.00 0.00 O ATOM 92 CB ALA A 10 -16.108 -11.942 7.095 1.00 0.00 C ATOM 0 H ALA A 10 -14.926 -10.047 9.319 1.00 0.00 H new ATOM 0 HA ALA A 10 -15.370 -12.254 9.067 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -16.306 -13.001 6.931 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -17.019 -11.452 7.440 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -15.782 -11.485 6.161 1.00 0.00 H new ATOM 98 N GLU A 11 -13.651 -13.772 8.058 1.00 0.00 N ATOM 99 CA GLU A 11 -12.476 -14.564 7.737 1.00 0.00 C ATOM 100 C GLU A 11 -12.516 -15.003 6.272 1.00 0.00 C ATOM 101 O GLU A 11 -12.860 -16.145 5.972 1.00 0.00 O ATOM 102 CB GLU A 11 -12.358 -15.772 8.669 1.00 0.00 C ATOM 103 CG GLU A 11 -11.233 -15.572 9.687 1.00 0.00 C ATOM 104 CD GLU A 11 -9.891 -16.038 9.119 1.00 0.00 C ATOM 105 OE1 GLU A 11 -9.246 -15.212 8.438 1.00 0.00 O ATOM 106 OE2 GLU A 11 -9.541 -17.209 9.380 1.00 0.00 O ATOM 0 H GLU A 11 -14.397 -14.286 8.526 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.592 -13.944 7.886 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.302 -15.927 9.191 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -12.167 -16.671 8.083 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.170 -14.519 9.962 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.459 -16.127 10.598 1.00 0.00 H new ATOM 113 N ALA A 12 -12.159 -14.072 5.399 1.00 0.00 N ATOM 114 CA ALA A 12 -12.149 -14.349 3.973 1.00 0.00 C ATOM 115 C ALA A 12 -13.567 -14.696 3.515 1.00 0.00 C ATOM 116 O ALA A 12 -13.989 -15.848 3.608 1.00 0.00 O ATOM 117 CB ALA A 12 -11.150 -15.469 3.676 1.00 0.00 C ATOM 0 H ALA A 12 -11.875 -13.126 5.652 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.828 -13.470 3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.143 -15.676 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.153 -15.161 3.992 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.441 -16.369 4.218 1.00 0.00 H new ATOM 123 N GLY A 13 -14.264 -13.678 3.031 1.00 0.00 N ATOM 124 CA GLY A 13 -15.626 -13.862 2.559 1.00 0.00 C ATOM 125 C GLY A 13 -16.553 -12.783 3.126 1.00 0.00 C ATOM 126 O GLY A 13 -16.647 -12.616 4.341 1.00 0.00 O ATOM 0 H GLY A 13 -13.911 -12.724 2.956 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -15.645 -13.827 1.470 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -15.987 -14.848 2.853 1.00 0.00 H new ATOM 130 N GLY A 14 -17.213 -12.079 2.218 1.00 0.00 N ATOM 131 CA GLY A 14 -18.128 -11.022 2.611 1.00 0.00 C ATOM 132 C GLY A 14 -17.936 -9.778 1.741 1.00 0.00 C ATOM 133 O GLY A 14 -17.104 -8.925 2.046 1.00 0.00 O ATOM 0 H GLY A 14 -17.132 -12.220 1.211 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -19.156 -11.375 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -17.966 -10.766 3.658 1.00 0.00 H new ATOM 137 N GLY A 15 -18.720 -9.714 0.675 1.00 0.00 N ATOM 138 CA GLY A 15 -18.646 -8.589 -0.242 1.00 0.00 C ATOM 139 C GLY A 15 -17.617 -8.846 -1.344 1.00 0.00 C ATOM 140 O GLY A 15 -16.423 -8.620 -1.149 1.00 0.00 O ATOM 0 H GLY A 15 -19.410 -10.423 0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -19.625 -8.414 -0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -18.379 -7.686 0.306 1.00 0.00 H new ATOM 144 N ILE A 16 -18.116 -9.316 -2.478 1.00 0.00 N ATOM 145 CA ILE A 16 -17.255 -9.607 -3.611 1.00 0.00 C ATOM 146 C ILE A 16 -17.637 -8.699 -4.783 1.00 0.00 C ATOM 147 O ILE A 16 -18.751 -8.781 -5.298 1.00 0.00 O ATOM 148 CB ILE A 16 -17.298 -11.098 -3.949 1.00 0.00 C ATOM 149 CG1 ILE A 16 -16.333 -11.431 -5.088 1.00 0.00 C ATOM 150 CG2 ILE A 16 -18.727 -11.549 -4.259 1.00 0.00 C ATOM 151 CD1 ILE A 16 -15.670 -12.792 -4.865 1.00 0.00 C ATOM 0 H ILE A 16 -19.106 -9.502 -2.636 1.00 0.00 H new ATOM 0 HA ILE A 16 -16.216 -9.390 -3.364 1.00 0.00 H new ATOM 0 HB ILE A 16 -16.967 -11.656 -3.073 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -16.871 -11.436 -6.036 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -15.568 -10.657 -5.160 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -18.729 -12.613 -4.496 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -19.362 -11.369 -3.391 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -19.109 -10.987 -5.111 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -14.989 -13.004 -5.689 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -15.113 -12.776 -3.928 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -16.436 -13.566 -4.818 1.00 0.00 H new ATOM 163 N ARG A 17 -16.692 -7.855 -5.169 1.00 0.00 N ATOM 164 CA ARG A 17 -16.916 -6.934 -6.270 1.00 0.00 C ATOM 165 C ARG A 17 -15.583 -6.383 -6.781 1.00 0.00 C ATOM 166 O ARG A 17 -14.647 -6.194 -6.006 1.00 0.00 O ATOM 167 CB ARG A 17 -17.810 -5.769 -5.840 1.00 0.00 C ATOM 168 CG ARG A 17 -17.132 -4.929 -4.755 1.00 0.00 C ATOM 169 CD ARG A 17 -17.708 -3.513 -4.719 1.00 0.00 C ATOM 170 NE ARG A 17 -16.614 -2.519 -4.797 1.00 0.00 N ATOM 171 CZ ARG A 17 -16.774 -1.207 -4.576 1.00 0.00 C ATOM 172 NH1 ARG A 17 -17.983 -0.723 -4.262 1.00 0.00 N ATOM 173 NH2 ARG A 17 -15.725 -0.379 -4.669 1.00 0.00 N ATOM 0 H ARG A 17 -15.769 -7.790 -4.739 1.00 0.00 H new ATOM 0 HA ARG A 17 -17.415 -7.485 -7.067 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -18.036 -5.142 -6.702 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -18.760 -6.153 -5.467 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -17.267 -5.405 -3.784 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -16.059 -4.884 -4.942 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -18.399 -3.371 -5.550 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -18.278 -3.367 -3.802 1.00 0.00 H new ATOM 0 HE ARG A 17 -15.680 -2.854 -5.034 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -18.782 -1.353 -4.191 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -18.105 0.276 -4.094 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.804 -0.747 -4.908 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.847 0.620 -4.501 1.00 0.00 H new ATOM 187 N LYS A 18 -15.539 -6.142 -8.083 1.00 0.00 N ATOM 188 CA LYS A 18 -14.336 -5.617 -8.707 1.00 0.00 C ATOM 189 C LYS A 18 -14.667 -4.301 -9.415 1.00 0.00 C ATOM 190 O LYS A 18 -14.974 -4.294 -10.606 1.00 0.00 O ATOM 191 CB LYS A 18 -13.705 -6.667 -9.623 1.00 0.00 C ATOM 192 CG LYS A 18 -12.276 -6.991 -9.183 1.00 0.00 C ATOM 193 CD LYS A 18 -12.237 -8.268 -8.341 1.00 0.00 C ATOM 194 CE LYS A 18 -11.984 -9.496 -9.219 1.00 0.00 C ATOM 195 NZ LYS A 18 -10.810 -10.251 -8.728 1.00 0.00 N ATOM 0 H LYS A 18 -16.317 -6.301 -8.723 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.582 -5.393 -7.952 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.308 -7.575 -9.611 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.699 -6.302 -10.650 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.640 -7.110 -10.060 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.872 -6.159 -8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.453 -8.187 -7.588 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.181 -8.386 -7.808 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.864 -10.139 -9.217 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.818 -9.185 -10.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.652 -11.081 -9.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.969 -9.640 -8.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.982 -10.564 -7.751 1.00 0.00 H new ATOM 209 N ARG A 19 -14.592 -3.220 -8.653 1.00 0.00 N ATOM 210 CA ARG A 19 -14.880 -1.903 -9.193 1.00 0.00 C ATOM 211 C ARG A 19 -14.256 -0.819 -8.311 1.00 0.00 C ATOM 212 O ARG A 19 -14.954 -0.165 -7.538 1.00 0.00 O ATOM 213 CB ARG A 19 -16.388 -1.664 -9.291 1.00 0.00 C ATOM 214 CG ARG A 19 -16.733 -0.844 -10.535 1.00 0.00 C ATOM 215 CD ARG A 19 -18.242 -0.846 -10.792 1.00 0.00 C ATOM 216 NE ARG A 19 -18.860 0.356 -10.189 1.00 0.00 N ATOM 217 CZ ARG A 19 -18.926 1.550 -10.793 1.00 0.00 C ATOM 218 NH1 ARG A 19 -18.414 1.709 -12.021 1.00 0.00 N ATOM 219 NH2 ARG A 19 -19.505 2.586 -10.170 1.00 0.00 N ATOM 0 H ARG A 19 -14.336 -3.230 -7.666 1.00 0.00 H new ATOM 0 HA ARG A 19 -14.450 -1.855 -10.194 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -16.910 -2.620 -9.325 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -16.736 -1.143 -8.399 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -16.383 0.181 -10.408 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -16.212 -1.253 -11.401 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -18.437 -0.866 -11.864 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -18.690 -1.746 -10.370 1.00 0.00 H new ATOM 0 HE ARG A 19 -19.261 0.270 -9.255 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -17.974 0.921 -12.496 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -18.464 2.618 -12.481 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -19.896 2.466 -9.236 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -19.555 3.495 -10.630 1.00 0.00 H new ATOM 233 N HIS A 20 -12.948 -0.665 -8.455 1.00 0.00 N ATOM 234 CA HIS A 20 -12.222 0.328 -7.681 1.00 0.00 C ATOM 235 C HIS A 20 -11.237 1.068 -8.589 1.00 0.00 C ATOM 236 O HIS A 20 -11.433 2.243 -8.895 1.00 0.00 O ATOM 237 CB HIS A 20 -11.542 -0.317 -6.471 1.00 0.00 C ATOM 238 CG HIS A 20 -10.855 -1.626 -6.779 1.00 0.00 C ATOM 239 ND1 HIS A 20 -9.531 -1.930 -6.903 1.00 0.00 N flip ATOM 240 CD2 HIS A 20 -11.548 -2.804 -6.997 1.00 0.00 C flip ATOM 241 CE1 HIS A 20 -9.421 -3.223 -7.181 1.00 0.00 C flip ATOM 242 NE2 HIS A 20 -10.671 -3.767 -7.240 1.00 0.00 N flip ATOM 0 H HIS A 20 -12.372 -1.211 -9.096 1.00 0.00 H new ATOM 0 HA HIS A 20 -12.920 1.065 -7.283 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -10.809 0.380 -6.065 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -12.288 -0.484 -5.694 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -8.756 -1.274 -6.800 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -12.622 -2.919 -6.973 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -8.495 -3.757 -7.335 1.00 0.00 H new ATOM 250 N ARG A 21 -10.201 0.349 -8.994 1.00 0.00 N ATOM 251 CA ARG A 21 -9.185 0.923 -9.861 1.00 0.00 C ATOM 252 C ARG A 21 -8.568 2.161 -9.208 1.00 0.00 C ATOM 253 O ARG A 21 -9.218 3.200 -9.100 1.00 0.00 O ATOM 254 CB ARG A 21 -9.775 1.311 -11.218 1.00 0.00 C ATOM 255 CG ARG A 21 -8.691 1.347 -12.297 1.00 0.00 C ATOM 256 CD ARG A 21 -9.301 1.189 -13.692 1.00 0.00 C ATOM 257 NE ARG A 21 -8.226 1.068 -14.703 1.00 0.00 N ATOM 258 CZ ARG A 21 -7.593 -0.076 -14.992 1.00 0.00 C ATOM 259 NH1 ARG A 21 -7.921 -1.205 -14.349 1.00 0.00 N ATOM 260 NH2 ARG A 21 -6.630 -0.092 -15.924 1.00 0.00 N ATOM 0 H ARG A 21 -10.043 -0.626 -8.738 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.415 0.167 -10.015 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.550 0.597 -11.499 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.253 2.288 -11.145 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.146 2.289 -12.239 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.969 0.550 -12.119 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.940 0.306 -13.721 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.933 2.047 -13.921 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.950 1.909 -15.211 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.653 -1.193 -13.639 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.438 -2.076 -14.570 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.379 0.767 -16.413 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.148 -0.963 -16.144 1.00 0.00 H new ATOM 274 N THR A 22 -7.320 2.010 -8.789 1.00 0.00 N ATOM 275 CA THR A 22 -6.608 3.103 -8.150 1.00 0.00 C ATOM 276 C THR A 22 -5.493 3.619 -9.061 1.00 0.00 C ATOM 277 O THR A 22 -5.032 2.904 -9.950 1.00 0.00 O ATOM 278 CB THR A 22 -6.103 2.609 -6.792 1.00 0.00 C ATOM 279 OG1 THR A 22 -4.764 2.195 -7.050 1.00 0.00 O ATOM 280 CG2 THR A 22 -6.808 1.330 -6.336 1.00 0.00 C ATOM 0 H THR A 22 -6.784 1.147 -8.880 1.00 0.00 H new ATOM 0 HA THR A 22 -7.265 3.956 -7.979 1.00 0.00 H new ATOM 0 HB THR A 22 -6.248 3.389 -6.045 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.713 1.217 -7.025 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.413 1.022 -5.368 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.878 1.516 -6.249 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.635 0.539 -7.066 1.00 0.00 H new ATOM 288 N LYS A 23 -5.090 4.856 -8.810 1.00 0.00 N ATOM 289 CA LYS A 23 -4.038 5.476 -9.597 1.00 0.00 C ATOM 290 C LYS A 23 -2.710 5.362 -8.845 1.00 0.00 C ATOM 291 O LYS A 23 -2.312 6.286 -8.138 1.00 0.00 O ATOM 292 CB LYS A 23 -4.417 6.912 -9.962 1.00 0.00 C ATOM 293 CG LYS A 23 -4.466 7.098 -11.480 1.00 0.00 C ATOM 294 CD LYS A 23 -3.059 7.076 -12.080 1.00 0.00 C ATOM 295 CE LYS A 23 -3.116 6.994 -13.607 1.00 0.00 C ATOM 296 NZ LYS A 23 -2.167 5.974 -14.107 1.00 0.00 N ATOM 0 H LYS A 23 -5.474 5.446 -8.072 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.914 4.953 -10.545 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.388 7.156 -9.531 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.693 7.604 -9.531 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.069 6.308 -11.928 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.952 8.044 -11.719 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.518 7.973 -11.780 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.505 6.223 -11.687 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.128 6.745 -13.926 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.876 7.966 -14.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.218 5.931 -15.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.201 6.228 -13.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.414 5.045 -13.710 1.00 0.00 H new ATOM 310 N PHE A 24 -2.062 4.220 -9.022 1.00 0.00 N ATOM 311 CA PHE A 24 -0.788 3.973 -8.369 1.00 0.00 C ATOM 312 C PHE A 24 0.328 4.794 -9.017 1.00 0.00 C ATOM 313 O PHE A 24 0.646 4.600 -10.189 1.00 0.00 O ATOM 314 CB PHE A 24 -0.477 2.485 -8.543 1.00 0.00 C ATOM 315 CG PHE A 24 -1.684 1.568 -8.334 1.00 0.00 C ATOM 316 CD1 PHE A 24 -1.999 1.133 -7.085 1.00 0.00 C ATOM 317 CD2 PHE A 24 -2.442 1.189 -9.398 1.00 0.00 C ATOM 318 CE1 PHE A 24 -3.119 0.282 -6.891 1.00 0.00 C ATOM 319 CE2 PHE A 24 -3.562 0.338 -9.204 1.00 0.00 C ATOM 320 CZ PHE A 24 -3.877 -0.097 -7.955 1.00 0.00 C ATOM 0 H PHE A 24 -2.396 3.455 -9.609 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.848 4.256 -7.318 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.079 2.322 -9.545 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.306 2.203 -7.839 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.397 1.435 -6.240 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.192 1.535 -10.390 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.369 -0.064 -5.899 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.164 0.036 -10.049 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.729 -0.744 -7.808 1.00 0.00 H new ATOM 330 N THR A 25 0.893 5.695 -8.226 1.00 0.00 N ATOM 331 CA THR A 25 1.967 6.546 -8.708 1.00 0.00 C ATOM 332 C THR A 25 3.323 5.874 -8.482 1.00 0.00 C ATOM 333 O THR A 25 3.405 4.843 -7.817 1.00 0.00 O ATOM 334 CB THR A 25 1.839 7.905 -8.016 1.00 0.00 C ATOM 335 OG1 THR A 25 3.127 8.496 -8.171 1.00 0.00 O ATOM 336 CG2 THR A 25 1.669 7.777 -6.501 1.00 0.00 C ATOM 0 H THR A 25 0.627 5.854 -7.254 1.00 0.00 H new ATOM 0 HA THR A 25 1.894 6.704 -9.784 1.00 0.00 H new ATOM 0 HB THR A 25 0.989 8.446 -8.433 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.196 8.903 -9.060 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.583 8.770 -6.059 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.768 7.204 -6.283 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.535 7.266 -6.080 1.00 0.00 H new ATOM 344 N ALA A 26 4.352 6.487 -9.048 1.00 0.00 N ATOM 345 CA ALA A 26 5.700 5.960 -8.916 1.00 0.00 C ATOM 346 C ALA A 26 5.872 5.353 -7.523 1.00 0.00 C ATOM 347 O ALA A 26 6.351 4.228 -7.387 1.00 0.00 O ATOM 348 CB ALA A 26 6.712 7.073 -9.196 1.00 0.00 C ATOM 0 H ALA A 26 4.280 7.343 -9.598 1.00 0.00 H new ATOM 0 HA ALA A 26 5.876 5.168 -9.644 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.723 6.679 -9.097 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.567 7.450 -10.208 1.00 0.00 H new ATOM 0 HB3 ALA A 26 6.568 7.884 -8.482 1.00 0.00 H new ATOM 354 N GLU A 27 5.473 6.124 -6.522 1.00 0.00 N ATOM 355 CA GLU A 27 5.577 5.675 -5.144 1.00 0.00 C ATOM 356 C GLU A 27 4.864 4.333 -4.967 1.00 0.00 C ATOM 357 O GLU A 27 5.510 3.300 -4.800 1.00 0.00 O ATOM 358 CB GLU A 27 5.016 6.725 -4.182 1.00 0.00 C ATOM 359 CG GLU A 27 5.938 6.910 -2.975 1.00 0.00 C ATOM 360 CD GLU A 27 5.341 7.905 -1.977 1.00 0.00 C ATOM 361 OE1 GLU A 27 5.087 9.052 -2.403 1.00 0.00 O ATOM 362 OE2 GLU A 27 5.153 7.495 -0.811 1.00 0.00 O ATOM 0 H GLU A 27 5.077 7.057 -6.638 1.00 0.00 H new ATOM 0 HA GLU A 27 6.632 5.538 -4.906 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.898 7.675 -4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.025 6.422 -3.844 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.099 5.950 -2.485 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.913 7.265 -3.309 1.00 0.00 H new ATOM 369 N GLN A 28 3.541 4.392 -5.010 1.00 0.00 N ATOM 370 CA GLN A 28 2.733 3.194 -4.857 1.00 0.00 C ATOM 371 C GLN A 28 3.240 2.090 -5.786 1.00 0.00 C ATOM 372 O GLN A 28 3.394 0.943 -5.367 1.00 0.00 O ATOM 373 CB GLN A 28 1.255 3.493 -5.116 1.00 0.00 C ATOM 374 CG GLN A 28 0.735 4.564 -4.155 1.00 0.00 C ATOM 375 CD GLN A 28 0.699 4.040 -2.717 1.00 0.00 C ATOM 376 OE1 GLN A 28 -0.333 3.647 -2.198 1.00 0.00 O ATOM 377 NE2 GLN A 28 1.880 4.056 -2.106 1.00 0.00 N ATOM 0 H GLN A 28 3.008 5.251 -5.149 1.00 0.00 H new ATOM 0 HA GLN A 28 2.825 2.846 -3.828 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.123 3.828 -6.145 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.670 2.581 -5.000 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.373 5.446 -4.208 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.265 4.875 -4.458 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.705 4.398 -2.599 1.00 0.00 H new ATOM 0 HE22 GLN A 28 1.961 3.726 -1.144 1.00 0.00 H new ATOM 386 N LYS A 29 3.486 2.473 -7.030 1.00 0.00 N ATOM 387 CA LYS A 29 3.972 1.530 -8.022 1.00 0.00 C ATOM 388 C LYS A 29 5.269 0.892 -7.520 1.00 0.00 C ATOM 389 O LYS A 29 5.335 -0.321 -7.327 1.00 0.00 O ATOM 390 CB LYS A 29 4.109 2.209 -9.386 1.00 0.00 C ATOM 391 CG LYS A 29 3.101 1.638 -10.387 1.00 0.00 C ATOM 392 CD LYS A 29 3.418 2.102 -11.810 1.00 0.00 C ATOM 393 CE LYS A 29 3.428 3.629 -11.898 1.00 0.00 C ATOM 394 NZ LYS A 29 2.536 4.091 -12.986 1.00 0.00 N ATOM 0 H LYS A 29 3.358 3.425 -7.374 1.00 0.00 H new ATOM 0 HA LYS A 29 3.253 0.723 -8.165 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.953 3.282 -9.279 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.122 2.071 -9.765 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.117 0.549 -10.344 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.094 1.953 -10.114 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.388 1.710 -12.117 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.678 1.699 -12.501 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.105 4.056 -10.949 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.443 3.982 -12.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.554 5.130 -13.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.862 3.698 -13.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.565 3.770 -12.799 1.00 0.00 H new ATOM 408 N GLU A 30 6.270 1.738 -7.324 1.00 0.00 N ATOM 409 CA GLU A 30 7.561 1.273 -6.848 1.00 0.00 C ATOM 410 C GLU A 30 7.400 0.516 -5.528 1.00 0.00 C ATOM 411 O GLU A 30 8.011 -0.533 -5.331 1.00 0.00 O ATOM 412 CB GLU A 30 8.542 2.438 -6.696 1.00 0.00 C ATOM 413 CG GLU A 30 8.881 3.050 -8.056 1.00 0.00 C ATOM 414 CD GLU A 30 10.396 3.119 -8.264 1.00 0.00 C ATOM 415 OE1 GLU A 30 11.059 2.110 -7.941 1.00 0.00 O ATOM 416 OE2 GLU A 30 10.856 4.179 -8.740 1.00 0.00 O ATOM 0 H GLU A 30 6.212 2.743 -7.486 1.00 0.00 H new ATOM 0 HA GLU A 30 7.973 0.588 -7.589 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.109 3.200 -6.048 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.454 2.089 -6.213 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.428 2.455 -8.849 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.455 4.051 -8.125 1.00 0.00 H new ATOM 423 N ARG A 31 6.573 1.078 -4.658 1.00 0.00 N ATOM 424 CA ARG A 31 6.323 0.469 -3.363 1.00 0.00 C ATOM 425 C ARG A 31 5.923 -0.998 -3.534 1.00 0.00 C ATOM 426 O ARG A 31 6.519 -1.883 -2.922 1.00 0.00 O ATOM 427 CB ARG A 31 5.214 1.209 -2.611 1.00 0.00 C ATOM 428 CG ARG A 31 5.672 2.609 -2.198 1.00 0.00 C ATOM 429 CD ARG A 31 6.148 2.622 -0.744 1.00 0.00 C ATOM 430 NE ARG A 31 7.613 2.417 -0.689 1.00 0.00 N ATOM 431 CZ ARG A 31 8.201 1.215 -0.616 1.00 0.00 C ATOM 432 NH1 ARG A 31 7.452 0.104 -0.588 1.00 0.00 N ATOM 433 NH2 ARG A 31 9.537 1.124 -0.570 1.00 0.00 N ATOM 0 H ARG A 31 6.068 1.948 -4.825 1.00 0.00 H new ATOM 0 HA ARG A 31 7.244 0.532 -2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.329 1.284 -3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.928 0.640 -1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.479 2.939 -2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.851 3.316 -2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.888 3.571 -0.276 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.641 1.839 -0.180 1.00 0.00 H new ATOM 0 HE ARG A 31 8.212 3.242 -0.708 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.435 0.174 -0.622 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.899 -0.811 -0.532 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.107 1.970 -0.591 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.984 0.209 -0.514 1.00 0.00 H new ATOM 447 N MET A 32 4.917 -1.210 -4.370 1.00 0.00 N ATOM 448 CA MET A 32 4.430 -2.554 -4.629 1.00 0.00 C ATOM 449 C MET A 32 5.475 -3.380 -5.383 1.00 0.00 C ATOM 450 O MET A 32 5.715 -4.539 -5.049 1.00 0.00 O ATOM 451 CB MET A 32 3.144 -2.482 -5.455 1.00 0.00 C ATOM 452 CG MET A 32 1.997 -1.895 -4.631 1.00 0.00 C ATOM 453 SD MET A 32 0.437 -2.223 -5.435 1.00 0.00 S ATOM 454 CE MET A 32 -0.377 -0.654 -5.186 1.00 0.00 C ATOM 0 H MET A 32 4.426 -0.473 -4.877 1.00 0.00 H new ATOM 0 HA MET A 32 4.231 -3.038 -3.673 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.310 -1.870 -6.341 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.874 -3.479 -5.802 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.998 -2.328 -3.631 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.136 -0.820 -4.513 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.448 -0.770 -5.349 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.200 -0.310 -4.167 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.020 0.078 -5.890 1.00 0.00 H new ATOM 464 N LEU A 33 6.069 -2.750 -6.386 1.00 0.00 N ATOM 465 CA LEU A 33 7.083 -3.411 -7.190 1.00 0.00 C ATOM 466 C LEU A 33 8.237 -3.850 -6.287 1.00 0.00 C ATOM 467 O LEU A 33 8.705 -4.984 -6.378 1.00 0.00 O ATOM 468 CB LEU A 33 7.517 -2.513 -8.350 1.00 0.00 C ATOM 469 CG LEU A 33 7.013 -2.919 -9.737 1.00 0.00 C ATOM 470 CD1 LEU A 33 6.335 -1.741 -10.440 1.00 0.00 C ATOM 471 CD2 LEU A 33 8.144 -3.515 -10.578 1.00 0.00 C ATOM 0 H LEU A 33 5.867 -1.788 -6.660 1.00 0.00 H new ATOM 0 HA LEU A 33 6.677 -4.312 -7.650 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.177 -1.498 -8.144 1.00 0.00 H new ATOM 0 HB3 LEU A 33 8.606 -2.486 -8.375 1.00 0.00 H new ATOM 0 HG LEU A 33 6.260 -3.697 -9.613 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.986 -2.056 -11.423 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.487 -1.402 -9.845 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.049 -0.925 -10.553 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.759 -3.795 -11.559 1.00 0.00 H new ATOM 0 HD22 LEU A 33 8.937 -2.777 -10.697 1.00 0.00 H new ATOM 0 HD23 LEU A 33 8.542 -4.398 -10.079 1.00 0.00 H new ATOM 483 N ALA A 34 8.664 -2.929 -5.435 1.00 0.00 N ATOM 484 CA ALA A 34 9.755 -3.207 -4.517 1.00 0.00 C ATOM 485 C ALA A 34 9.327 -4.305 -3.542 1.00 0.00 C ATOM 486 O ALA A 34 10.160 -5.073 -3.062 1.00 0.00 O ATOM 487 CB ALA A 34 10.161 -1.917 -3.801 1.00 0.00 C ATOM 0 H ALA A 34 8.274 -1.989 -5.361 1.00 0.00 H new ATOM 0 HA ALA A 34 10.630 -3.569 -5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.980 -2.125 -3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.484 -1.179 -4.536 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.309 -1.526 -3.245 1.00 0.00 H new ATOM 493 N LEU A 35 8.030 -4.345 -3.277 1.00 0.00 N ATOM 494 CA LEU A 35 7.482 -5.337 -2.367 1.00 0.00 C ATOM 495 C LEU A 35 7.352 -6.676 -3.097 1.00 0.00 C ATOM 496 O LEU A 35 7.863 -7.693 -2.631 1.00 0.00 O ATOM 497 CB LEU A 35 6.169 -4.839 -1.759 1.00 0.00 C ATOM 498 CG LEU A 35 5.289 -5.902 -1.100 1.00 0.00 C ATOM 499 CD1 LEU A 35 5.649 -6.073 0.378 1.00 0.00 C ATOM 500 CD2 LEU A 35 3.805 -5.584 -1.295 1.00 0.00 C ATOM 0 H LEU A 35 7.342 -3.706 -3.676 1.00 0.00 H new ATOM 0 HA LEU A 35 8.157 -5.496 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.402 -4.077 -1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.590 -4.352 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 35 5.481 -6.856 -1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 35 5.008 -6.835 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.691 -6.379 0.466 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.504 -5.127 0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.202 -6.356 -0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.578 -4.616 -0.847 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.576 -5.553 -2.360 1.00 0.00 H new ATOM 512 N ALA A 36 6.665 -6.632 -4.229 1.00 0.00 N ATOM 513 CA ALA A 36 6.462 -7.829 -5.028 1.00 0.00 C ATOM 514 C ALA A 36 7.820 -8.441 -5.375 1.00 0.00 C ATOM 515 O ALA A 36 7.900 -9.609 -5.753 1.00 0.00 O ATOM 516 CB ALA A 36 5.644 -7.479 -6.273 1.00 0.00 C ATOM 0 H ALA A 36 6.242 -5.787 -4.612 1.00 0.00 H new ATOM 0 HA ALA A 36 5.898 -8.574 -4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.492 -8.377 -6.872 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.677 -7.075 -5.972 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.180 -6.735 -6.863 1.00 0.00 H new ATOM 522 N GLU A 37 8.855 -7.625 -5.236 1.00 0.00 N ATOM 523 CA GLU A 37 10.205 -8.073 -5.530 1.00 0.00 C ATOM 524 C GLU A 37 10.829 -8.728 -4.296 1.00 0.00 C ATOM 525 O GLU A 37 11.915 -9.300 -4.374 1.00 0.00 O ATOM 526 CB GLU A 37 11.070 -6.914 -6.031 1.00 0.00 C ATOM 527 CG GLU A 37 10.913 -6.726 -7.542 1.00 0.00 C ATOM 528 CD GLU A 37 12.169 -6.098 -8.149 1.00 0.00 C ATOM 529 OE1 GLU A 37 12.326 -4.869 -7.984 1.00 0.00 O ATOM 530 OE2 GLU A 37 12.943 -6.862 -8.765 1.00 0.00 O ATOM 0 H GLU A 37 8.785 -6.656 -4.924 1.00 0.00 H new ATOM 0 HA GLU A 37 10.154 -8.817 -6.325 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.788 -5.996 -5.515 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.116 -7.106 -5.791 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.719 -7.689 -8.014 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.050 -6.092 -7.746 1.00 0.00 H new ATOM 537 N ARG A 38 10.114 -8.622 -3.185 1.00 0.00 N ATOM 538 CA ARG A 38 10.584 -9.197 -1.936 1.00 0.00 C ATOM 539 C ARG A 38 9.735 -10.413 -1.559 1.00 0.00 C ATOM 540 O ARG A 38 10.142 -11.226 -0.731 1.00 0.00 O ATOM 541 CB ARG A 38 10.527 -8.172 -0.802 1.00 0.00 C ATOM 542 CG ARG A 38 9.099 -8.018 -0.274 1.00 0.00 C ATOM 543 CD ARG A 38 9.058 -8.163 1.248 1.00 0.00 C ATOM 544 NE ARG A 38 8.425 -9.449 1.617 1.00 0.00 N ATOM 545 CZ ARG A 38 9.099 -10.591 1.808 1.00 0.00 C ATOM 546 NH1 ARG A 38 10.431 -10.615 1.667 1.00 0.00 N ATOM 547 NH2 ARG A 38 8.441 -11.710 2.141 1.00 0.00 N ATOM 0 H ARG A 38 9.213 -8.147 -3.124 1.00 0.00 H new ATOM 0 HA ARG A 38 11.620 -9.504 -2.081 1.00 0.00 H new ATOM 0 HB2 ARG A 38 11.187 -8.483 0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.893 -7.209 -1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 38 8.705 -7.043 -0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.455 -8.769 -0.732 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.069 -8.116 1.653 1.00 0.00 H new ATOM 0 HD3 ARG A 38 8.500 -7.335 1.686 1.00 0.00 H new ATOM 0 HE ARG A 38 7.412 -9.467 1.733 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.932 -9.764 1.414 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.944 -11.485 1.813 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.427 -11.692 2.249 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.954 -12.579 2.286 1.00 0.00 H new ATOM 561 N ILE A 39 8.570 -10.499 -2.185 1.00 0.00 N ATOM 562 CA ILE A 39 7.660 -11.601 -1.926 1.00 0.00 C ATOM 563 C ILE A 39 7.628 -12.527 -3.143 1.00 0.00 C ATOM 564 O ILE A 39 7.461 -13.738 -3.003 1.00 0.00 O ATOM 565 CB ILE A 39 6.283 -11.074 -1.517 1.00 0.00 C ATOM 566 CG1 ILE A 39 5.716 -10.136 -2.584 1.00 0.00 C ATOM 567 CG2 ILE A 39 6.337 -10.411 -0.140 1.00 0.00 C ATOM 568 CD1 ILE A 39 4.237 -9.843 -2.327 1.00 0.00 C ATOM 0 H ILE A 39 8.236 -9.823 -2.871 1.00 0.00 H new ATOM 0 HA ILE A 39 8.011 -12.195 -1.082 1.00 0.00 H new ATOM 0 HB ILE A 39 5.602 -11.921 -1.439 1.00 0.00 H new ATOM 0 HG12 ILE A 39 6.280 -9.203 -2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.835 -10.586 -3.569 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.346 -10.045 0.127 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.667 -11.139 0.601 1.00 0.00 H new ATOM 0 HG23 ILE A 39 7.037 -9.576 -0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.859 -9.174 -3.100 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.673 -10.775 -2.346 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.124 -9.371 -1.351 1.00 0.00 H new ATOM 580 N GLY A 40 7.791 -11.923 -4.311 1.00 0.00 N ATOM 581 CA GLY A 40 7.782 -12.678 -5.552 1.00 0.00 C ATOM 582 C GLY A 40 6.454 -12.504 -6.291 1.00 0.00 C ATOM 583 O GLY A 40 6.026 -13.394 -7.025 1.00 0.00 O ATOM 0 H GLY A 40 7.930 -10.919 -4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.602 -12.347 -6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.949 -13.734 -5.340 1.00 0.00 H new ATOM 587 N TRP A 41 5.838 -11.352 -6.072 1.00 0.00 N ATOM 588 CA TRP A 41 4.567 -11.050 -6.708 1.00 0.00 C ATOM 589 C TRP A 41 3.555 -12.112 -6.271 1.00 0.00 C ATOM 590 O TRP A 41 2.770 -12.597 -7.084 1.00 0.00 O ATOM 591 CB TRP A 41 4.721 -10.960 -8.227 1.00 0.00 C ATOM 592 CG TRP A 41 5.870 -10.058 -8.684 1.00 0.00 C ATOM 593 CD1 TRP A 41 7.186 -10.259 -8.535 1.00 0.00 C ATOM 594 CD2 TRP A 41 5.749 -8.796 -9.374 1.00 0.00 C ATOM 595 NE1 TRP A 41 7.920 -9.224 -9.076 1.00 0.00 N ATOM 596 CE2 TRP A 41 7.019 -8.306 -9.603 1.00 0.00 C ATOM 597 CE3 TRP A 41 4.606 -8.093 -9.792 1.00 0.00 C ATOM 598 CZ2 TRP A 41 7.266 -7.093 -10.256 1.00 0.00 C ATOM 599 CZ3 TRP A 41 4.870 -6.882 -10.443 1.00 0.00 C ATOM 600 CH2 TRP A 41 6.142 -6.374 -10.681 1.00 0.00 C ATOM 0 H TRP A 41 6.195 -10.616 -5.463 1.00 0.00 H new ATOM 0 HA TRP A 41 4.202 -10.072 -6.395 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.879 -11.962 -8.626 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.790 -10.589 -8.655 1.00 0.00 H new ATOM 0 HD1 TRP A 41 7.618 -11.123 -8.052 1.00 0.00 H new ATOM 0 HE1 TRP A 41 8.937 -9.147 -9.087 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.604 -8.458 -9.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 8.270 -6.731 -10.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.026 -6.301 -10.784 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.263 -5.430 -11.191 1.00 0.00 H new ATOM 611 N ARG A 42 3.608 -12.442 -4.989 1.00 0.00 N ATOM 612 CA ARG A 42 2.706 -13.437 -4.435 1.00 0.00 C ATOM 613 C ARG A 42 2.308 -13.057 -3.008 1.00 0.00 C ATOM 614 O ARG A 42 3.038 -12.339 -2.326 1.00 0.00 O ATOM 615 CB ARG A 42 3.355 -14.823 -4.424 1.00 0.00 C ATOM 616 CG ARG A 42 2.359 -15.899 -4.860 1.00 0.00 C ATOM 617 CD ARG A 42 2.703 -17.251 -4.233 1.00 0.00 C ATOM 618 NE ARG A 42 2.992 -18.242 -5.294 1.00 0.00 N ATOM 619 CZ ARG A 42 2.892 -19.568 -5.130 1.00 0.00 C ATOM 620 NH1 ARG A 42 2.512 -20.071 -3.948 1.00 0.00 N ATOM 621 NH2 ARG A 42 3.174 -20.392 -6.149 1.00 0.00 N ATOM 0 H ARG A 42 4.262 -12.038 -4.318 1.00 0.00 H new ATOM 0 HA ARG A 42 1.819 -13.468 -5.067 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.218 -14.830 -5.090 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.724 -15.048 -3.423 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.350 -15.605 -4.569 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.365 -15.986 -5.947 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.566 -17.147 -3.576 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.873 -17.597 -3.617 1.00 0.00 H new ATOM 0 HE ARG A 42 3.286 -17.894 -6.207 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.299 -19.444 -3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.436 -21.081 -3.824 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.465 -20.009 -7.049 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.098 -21.402 -6.025 1.00 0.00 H new ATOM 635 N ILE A 43 1.150 -13.554 -2.598 1.00 0.00 N ATOM 636 CA ILE A 43 0.645 -13.276 -1.264 1.00 0.00 C ATOM 637 C ILE A 43 0.522 -14.587 -0.486 1.00 0.00 C ATOM 638 O ILE A 43 0.091 -15.600 -1.034 1.00 0.00 O ATOM 639 CB ILE A 43 -0.659 -12.480 -1.340 1.00 0.00 C ATOM 640 CG1 ILE A 43 -0.411 -11.070 -1.879 1.00 0.00 C ATOM 641 CG2 ILE A 43 -1.369 -12.459 0.015 1.00 0.00 C ATOM 642 CD1 ILE A 43 -1.416 -10.719 -2.979 1.00 0.00 C ATOM 0 H ILE A 43 0.547 -14.148 -3.167 1.00 0.00 H new ATOM 0 HA ILE A 43 1.344 -12.645 -0.716 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.324 -12.981 -2.044 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.488 -10.347 -1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 43 0.603 -11.000 -2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -2.293 -11.887 -0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.600 -13.479 0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.720 -11.996 0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.218 -9.712 -3.345 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.319 -11.429 -3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.428 -10.766 -2.576 1.00 0.00 H new ATOM 654 N GLN A 44 0.907 -14.525 0.780 1.00 0.00 N ATOM 655 CA GLN A 44 0.845 -15.695 1.639 1.00 0.00 C ATOM 656 C GLN A 44 0.579 -15.277 3.087 1.00 0.00 C ATOM 657 O GLN A 44 0.515 -14.087 3.391 1.00 0.00 O ATOM 658 CB GLN A 44 2.128 -16.522 1.535 1.00 0.00 C ATOM 659 CG GLN A 44 2.249 -17.174 0.156 1.00 0.00 C ATOM 660 CD GLN A 44 2.975 -18.518 0.247 1.00 0.00 C ATOM 661 OE1 GLN A 44 2.538 -19.445 0.908 1.00 0.00 O ATOM 662 NE2 GLN A 44 4.105 -18.570 -0.453 1.00 0.00 N ATOM 0 H GLN A 44 1.263 -13.683 1.232 1.00 0.00 H new ATOM 0 HA GLN A 44 0.019 -16.323 1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.992 -15.883 1.716 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.133 -17.292 2.307 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.256 -17.321 -0.269 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.789 -16.510 -0.518 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.413 -17.756 -0.985 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.663 -19.424 -0.458 1.00 0.00 H new ATOM 671 N ARG A 45 0.431 -16.279 3.941 1.00 0.00 N ATOM 672 CA ARG A 45 0.173 -16.030 5.349 1.00 0.00 C ATOM 673 C ARG A 45 1.390 -15.374 6.004 1.00 0.00 C ATOM 674 O ARG A 45 1.246 -14.549 6.904 1.00 0.00 O ATOM 675 CB ARG A 45 -0.155 -17.330 6.087 1.00 0.00 C ATOM 676 CG ARG A 45 0.121 -17.194 7.586 1.00 0.00 C ATOM 677 CD ARG A 45 -0.545 -15.940 8.155 1.00 0.00 C ATOM 678 NE ARG A 45 -1.648 -16.321 9.064 1.00 0.00 N ATOM 679 CZ ARG A 45 -2.274 -15.466 9.885 1.00 0.00 C ATOM 680 NH1 ARG A 45 -1.910 -14.177 9.915 1.00 0.00 N ATOM 681 NH2 ARG A 45 -3.265 -15.901 10.676 1.00 0.00 N ATOM 0 H ARG A 45 0.485 -17.265 3.685 1.00 0.00 H new ATOM 0 HA ARG A 45 -0.685 -15.361 5.415 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.202 -17.588 5.928 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.440 -18.146 5.676 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.249 -18.076 8.109 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.196 -17.149 7.759 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.189 -15.340 8.693 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.929 -15.322 7.343 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.951 -17.295 9.066 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.156 -13.846 9.313 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.387 -13.527 10.540 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.542 -16.882 10.653 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.742 -15.251 11.301 1.00 0.00 H new ATOM 695 N GLN A 46 2.562 -15.765 5.525 1.00 0.00 N ATOM 696 CA GLN A 46 3.804 -15.224 6.053 1.00 0.00 C ATOM 697 C GLN A 46 3.945 -13.749 5.671 1.00 0.00 C ATOM 698 O GLN A 46 4.242 -12.910 6.520 1.00 0.00 O ATOM 699 CB GLN A 46 5.006 -16.034 5.564 1.00 0.00 C ATOM 700 CG GLN A 46 5.044 -17.413 6.226 1.00 0.00 C ATOM 701 CD GLN A 46 6.369 -17.633 6.959 1.00 0.00 C ATOM 702 OE1 GLN A 46 6.586 -17.156 8.060 1.00 0.00 O ATOM 703 NE2 GLN A 46 7.241 -18.380 6.287 1.00 0.00 N ATOM 0 H GLN A 46 2.678 -16.449 4.778 1.00 0.00 H new ATOM 0 HA GLN A 46 3.776 -15.297 7.140 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.956 -16.148 4.481 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.927 -15.495 5.786 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.216 -17.506 6.929 1.00 0.00 H new ATOM 0 HG3 GLN A 46 4.909 -18.187 5.470 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.995 -18.749 5.368 1.00 0.00 H new ATOM 0 HE22 GLN A 46 8.155 -18.584 6.691 1.00 0.00 H new ATOM 712 N ASP A 47 3.725 -13.478 4.393 1.00 0.00 N ATOM 713 CA ASP A 47 3.824 -12.119 3.889 1.00 0.00 C ATOM 714 C ASP A 47 2.589 -11.327 4.322 1.00 0.00 C ATOM 715 O ASP A 47 2.623 -10.099 4.380 1.00 0.00 O ATOM 716 CB ASP A 47 3.884 -12.101 2.360 1.00 0.00 C ATOM 717 CG ASP A 47 4.859 -13.104 1.740 1.00 0.00 C ATOM 718 OD1 ASP A 47 5.834 -13.455 2.440 1.00 0.00 O ATOM 719 OD2 ASP A 47 4.608 -13.497 0.580 1.00 0.00 O ATOM 0 H ASP A 47 3.479 -14.176 3.692 1.00 0.00 H new ATOM 0 HA ASP A 47 4.735 -11.677 4.291 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.886 -12.299 1.970 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.161 -11.099 2.034 1.00 0.00 H new ATOM 724 N ASP A 48 1.527 -12.063 4.616 1.00 0.00 N ATOM 725 CA ASP A 48 0.283 -11.445 5.043 1.00 0.00 C ATOM 726 C ASP A 48 0.594 -10.279 5.982 1.00 0.00 C ATOM 727 O ASP A 48 -0.051 -9.234 5.915 1.00 0.00 O ATOM 728 CB ASP A 48 -0.596 -12.442 5.801 1.00 0.00 C ATOM 729 CG ASP A 48 -2.069 -12.452 5.387 1.00 0.00 C ATOM 730 OD1 ASP A 48 -2.480 -11.471 4.730 1.00 0.00 O ATOM 731 OD2 ASP A 48 -2.750 -13.439 5.738 1.00 0.00 O ATOM 0 H ASP A 48 1.502 -13.082 4.567 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.246 -11.102 4.154 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.188 -13.443 5.660 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.535 -12.220 6.866 1.00 0.00 H new ATOM 736 N GLU A 49 1.582 -10.497 6.837 1.00 0.00 N ATOM 737 CA GLU A 49 1.987 -9.477 7.790 1.00 0.00 C ATOM 738 C GLU A 49 2.513 -8.243 7.054 1.00 0.00 C ATOM 739 O GLU A 49 2.085 -7.123 7.329 1.00 0.00 O ATOM 740 CB GLU A 49 3.032 -10.021 8.765 1.00 0.00 C ATOM 741 CG GLU A 49 2.723 -9.585 10.199 1.00 0.00 C ATOM 742 CD GLU A 49 4.011 -9.399 11.005 1.00 0.00 C ATOM 743 OE1 GLU A 49 4.857 -10.317 10.942 1.00 0.00 O ATOM 744 OE2 GLU A 49 4.119 -8.344 11.666 1.00 0.00 O ATOM 0 H GLU A 49 2.114 -11.365 6.890 1.00 0.00 H new ATOM 0 HA GLU A 49 1.113 -9.184 8.372 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.055 -11.109 8.709 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.022 -9.666 8.478 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.160 -8.652 10.186 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.092 -10.331 10.682 1.00 0.00 H new ATOM 751 N VAL A 50 3.434 -8.490 6.134 1.00 0.00 N ATOM 752 CA VAL A 50 4.023 -7.412 5.357 1.00 0.00 C ATOM 753 C VAL A 50 2.964 -6.825 4.422 1.00 0.00 C ATOM 754 O VAL A 50 2.926 -5.616 4.202 1.00 0.00 O ATOM 755 CB VAL A 50 5.261 -7.919 4.614 1.00 0.00 C ATOM 756 CG1 VAL A 50 6.105 -6.753 4.095 1.00 0.00 C ATOM 757 CG2 VAL A 50 6.093 -8.845 5.504 1.00 0.00 C ATOM 0 H VAL A 50 3.787 -9.420 5.909 1.00 0.00 H new ATOM 0 HA VAL A 50 4.359 -6.609 6.012 1.00 0.00 H new ATOM 0 HB VAL A 50 4.923 -8.496 3.753 1.00 0.00 H new ATOM 0 HG11 VAL A 50 6.978 -7.141 3.571 1.00 0.00 H new ATOM 0 HG12 VAL A 50 5.510 -6.149 3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.429 -6.137 4.934 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.967 -9.191 4.952 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.416 -8.302 6.392 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.489 -9.702 5.802 1.00 0.00 H new ATOM 767 N ILE A 51 2.128 -7.710 3.897 1.00 0.00 N ATOM 768 CA ILE A 51 1.071 -7.294 2.990 1.00 0.00 C ATOM 769 C ILE A 51 0.102 -6.372 3.733 1.00 0.00 C ATOM 770 O ILE A 51 0.066 -5.169 3.479 1.00 0.00 O ATOM 771 CB ILE A 51 0.398 -8.514 2.358 1.00 0.00 C ATOM 772 CG1 ILE A 51 1.433 -9.443 1.720 1.00 0.00 C ATOM 773 CG2 ILE A 51 -0.682 -8.088 1.361 1.00 0.00 C ATOM 774 CD1 ILE A 51 1.708 -9.043 0.269 1.00 0.00 C ATOM 0 H ILE A 51 2.161 -8.712 4.082 1.00 0.00 H new ATOM 0 HA ILE A 51 1.483 -6.721 2.160 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.097 -9.079 3.148 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.360 -9.408 2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 51 1.075 -10.472 1.756 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.145 -8.974 0.926 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -1.440 -7.498 1.876 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -0.231 -7.489 0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.447 -9.719 -0.161 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.784 -9.102 -0.306 1.00 0.00 H new ATOM 0 HD13 ILE A 51 2.089 -8.022 0.239 1.00 0.00 H new ATOM 786 N GLN A 52 -0.661 -6.972 4.635 1.00 0.00 N ATOM 787 CA GLN A 52 -1.628 -6.220 5.416 1.00 0.00 C ATOM 788 C GLN A 52 -0.977 -4.964 6.001 1.00 0.00 C ATOM 789 O GLN A 52 -1.636 -3.939 6.167 1.00 0.00 O ATOM 790 CB GLN A 52 -2.235 -7.088 6.520 1.00 0.00 C ATOM 791 CG GLN A 52 -3.179 -8.139 5.934 1.00 0.00 C ATOM 792 CD GLN A 52 -4.108 -8.703 7.012 1.00 0.00 C ATOM 793 OE1 GLN A 52 -3.799 -9.669 7.690 1.00 0.00 O ATOM 794 NE2 GLN A 52 -5.260 -8.048 7.130 1.00 0.00 N ATOM 0 H GLN A 52 -0.629 -7.970 4.842 1.00 0.00 H new ATOM 0 HA GLN A 52 -2.438 -5.911 4.755 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.439 -7.580 7.079 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.778 -6.459 7.225 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.772 -7.695 5.134 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.598 -8.947 5.490 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.455 -7.247 6.530 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.948 -8.347 7.821 1.00 0.00 H new ATOM 803 N ARG A 53 0.309 -5.086 6.296 1.00 0.00 N ATOM 804 CA ARG A 53 1.056 -3.974 6.859 1.00 0.00 C ATOM 805 C ARG A 53 1.302 -2.906 5.791 1.00 0.00 C ATOM 806 O ARG A 53 0.880 -1.761 5.945 1.00 0.00 O ATOM 807 CB ARG A 53 2.400 -4.442 7.421 1.00 0.00 C ATOM 808 CG ARG A 53 3.299 -3.250 7.755 1.00 0.00 C ATOM 809 CD ARG A 53 2.736 -2.452 8.933 1.00 0.00 C ATOM 810 NE ARG A 53 2.674 -3.307 10.140 1.00 0.00 N ATOM 811 CZ ARG A 53 3.738 -3.629 10.888 1.00 0.00 C ATOM 812 NH1 ARG A 53 4.953 -3.169 10.559 1.00 0.00 N ATOM 813 NH2 ARG A 53 3.587 -4.411 11.966 1.00 0.00 N ATOM 0 H ARG A 53 0.853 -5.938 6.156 1.00 0.00 H new ATOM 0 HA ARG A 53 0.463 -3.552 7.670 1.00 0.00 H new ATOM 0 HB2 ARG A 53 2.235 -5.040 8.317 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.898 -5.085 6.695 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.302 -3.603 7.996 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.390 -2.603 6.883 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.363 -1.581 9.126 1.00 0.00 H new ATOM 0 HD3 ARG A 53 1.741 -2.081 8.689 1.00 0.00 H new ATOM 0 HE ARG A 53 1.764 -3.674 10.420 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.068 -2.574 9.739 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.763 -3.414 11.129 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.662 -4.761 12.217 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.397 -4.656 12.536 1.00 0.00 H new ATOM 827 N PHE A 54 1.984 -3.319 4.733 1.00 0.00 N ATOM 828 CA PHE A 54 2.291 -2.411 3.640 1.00 0.00 C ATOM 829 C PHE A 54 1.054 -1.612 3.227 1.00 0.00 C ATOM 830 O PHE A 54 1.172 -0.506 2.703 1.00 0.00 O ATOM 831 CB PHE A 54 2.746 -3.271 2.460 1.00 0.00 C ATOM 832 CG PHE A 54 2.666 -2.562 1.106 1.00 0.00 C ATOM 833 CD1 PHE A 54 1.454 -2.278 0.558 1.00 0.00 C ATOM 834 CD2 PHE A 54 3.806 -2.216 0.451 1.00 0.00 C ATOM 835 CE1 PHE A 54 1.380 -1.620 -0.698 1.00 0.00 C ATOM 836 CE2 PHE A 54 3.732 -1.558 -0.805 1.00 0.00 C ATOM 837 CZ PHE A 54 2.520 -1.274 -1.353 1.00 0.00 C ATOM 0 H PHE A 54 2.333 -4.270 4.609 1.00 0.00 H new ATOM 0 HA PHE A 54 3.060 -1.703 3.949 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.774 -3.590 2.631 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.134 -4.172 2.423 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.548 -2.553 1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 54 4.768 -2.442 0.886 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.418 -1.394 -1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 54 4.638 -1.283 -1.325 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.463 -0.774 -2.308 1.00 0.00 H new ATOM 847 N CYS A 55 -0.105 -2.204 3.479 1.00 0.00 N ATOM 848 CA CYS A 55 -1.363 -1.561 3.139 1.00 0.00 C ATOM 849 C CYS A 55 -1.462 -0.254 3.928 1.00 0.00 C ATOM 850 O CYS A 55 -2.267 0.616 3.597 1.00 0.00 O ATOM 851 CB CYS A 55 -2.557 -2.480 3.404 1.00 0.00 C ATOM 852 SG CYS A 55 -2.735 -3.684 2.038 1.00 0.00 S ATOM 0 H CYS A 55 -0.199 -3.122 3.914 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.387 -1.342 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.419 -3.007 4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.468 -1.889 3.499 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.206 -3.081 0.987 1.00 0.00 H new ATOM 858 N GLN A 56 -0.633 -0.156 4.957 1.00 0.00 N ATOM 859 CA GLN A 56 -0.618 1.030 5.796 1.00 0.00 C ATOM 860 C GLN A 56 0.514 1.967 5.370 1.00 0.00 C ATOM 861 O GLN A 56 0.381 3.187 5.456 1.00 0.00 O ATOM 862 CB GLN A 56 -0.492 0.655 7.274 1.00 0.00 C ATOM 863 CG GLN A 56 0.975 0.632 7.710 1.00 0.00 C ATOM 864 CD GLN A 56 1.103 0.220 9.178 1.00 0.00 C ATOM 865 OE1 GLN A 56 0.249 -0.446 9.740 1.00 0.00 O ATOM 866 NE2 GLN A 56 2.215 0.653 9.766 1.00 0.00 N ATOM 0 H GLN A 56 0.033 -0.879 5.229 1.00 0.00 H new ATOM 0 HA GLN A 56 -1.565 1.554 5.668 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.045 1.370 7.883 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -0.941 -0.323 7.444 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.534 -0.063 7.083 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.417 1.618 7.565 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.889 1.207 9.237 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.394 0.431 10.745 1.00 0.00 H new ATOM 875 N GLU A 57 1.602 1.362 4.918 1.00 0.00 N ATOM 876 CA GLU A 57 2.757 2.127 4.478 1.00 0.00 C ATOM 877 C GLU A 57 2.458 2.818 3.146 1.00 0.00 C ATOM 878 O GLU A 57 3.083 3.824 2.811 1.00 0.00 O ATOM 879 CB GLU A 57 3.995 1.236 4.368 1.00 0.00 C ATOM 880 CG GLU A 57 4.076 0.577 2.989 1.00 0.00 C ATOM 881 CD GLU A 57 5.124 1.267 2.113 1.00 0.00 C ATOM 882 OE1 GLU A 57 5.057 2.511 2.021 1.00 0.00 O ATOM 883 OE2 GLU A 57 5.968 0.533 1.554 1.00 0.00 O ATOM 0 H GLU A 57 1.709 0.350 4.847 1.00 0.00 H new ATOM 0 HA GLU A 57 2.967 2.893 5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.892 1.830 4.544 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.964 0.468 5.141 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.327 -0.478 3.100 1.00 0.00 H new ATOM 0 HG3 GLU A 57 3.102 0.623 2.502 1.00 0.00 H new ATOM 890 N THR A 58 1.504 2.252 2.422 1.00 0.00 N ATOM 891 CA THR A 58 1.116 2.801 1.134 1.00 0.00 C ATOM 892 C THR A 58 -0.338 3.277 1.174 1.00 0.00 C ATOM 893 O THR A 58 -0.676 4.300 0.581 1.00 0.00 O ATOM 894 CB THR A 58 1.378 1.737 0.067 1.00 0.00 C ATOM 895 OG1 THR A 58 0.735 0.571 0.575 1.00 0.00 O ATOM 896 CG2 THR A 58 2.854 1.342 -0.016 1.00 0.00 C ATOM 0 H THR A 58 0.988 1.418 2.703 1.00 0.00 H new ATOM 0 HA THR A 58 1.707 3.682 0.886 1.00 0.00 H new ATOM 0 HB THR A 58 1.046 2.106 -0.903 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.381 -0.165 0.621 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.985 0.584 -0.788 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.452 2.219 -0.263 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.178 0.941 0.944 1.00 0.00 H new ATOM 904 N GLY A 59 -1.158 2.511 1.878 1.00 0.00 N ATOM 905 CA GLY A 59 -2.568 2.841 2.003 1.00 0.00 C ATOM 906 C GLY A 59 -3.407 2.055 0.994 1.00 0.00 C ATOM 907 O GLY A 59 -4.631 2.173 0.973 1.00 0.00 O ATOM 0 H GLY A 59 -0.873 1.663 2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -2.908 2.620 3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -2.710 3.910 1.845 1.00 0.00 H new ATOM 911 N VAL A 60 -2.714 1.270 0.181 1.00 0.00 N ATOM 912 CA VAL A 60 -3.380 0.465 -0.829 1.00 0.00 C ATOM 913 C VAL A 60 -4.046 -0.738 -0.157 1.00 0.00 C ATOM 914 O VAL A 60 -3.501 -1.307 0.787 1.00 0.00 O ATOM 915 CB VAL A 60 -2.384 0.065 -1.919 1.00 0.00 C ATOM 916 CG1 VAL A 60 -3.016 -0.921 -2.904 1.00 0.00 C ATOM 917 CG2 VAL A 60 -1.845 1.298 -2.648 1.00 0.00 C ATOM 0 H VAL A 60 -1.699 1.175 0.201 1.00 0.00 H new ATOM 0 HA VAL A 60 -4.165 1.040 -1.320 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.543 -0.434 -1.438 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.287 -1.189 -3.669 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.329 -1.818 -2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.883 -0.459 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.139 0.986 -3.418 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.672 1.837 -3.111 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -1.340 1.950 -1.935 1.00 0.00 H new ATOM 927 N PRO A 61 -5.247 -1.098 -0.685 1.00 0.00 N ATOM 928 CA PRO A 61 -5.993 -2.223 -0.148 1.00 0.00 C ATOM 929 C PRO A 61 -5.367 -3.552 -0.575 1.00 0.00 C ATOM 930 O PRO A 61 -4.813 -3.657 -1.668 1.00 0.00 O ATOM 931 CB PRO A 61 -7.410 -2.040 -0.667 1.00 0.00 C ATOM 932 CG PRO A 61 -7.301 -1.087 -1.847 1.00 0.00 C ATOM 933 CD PRO A 61 -5.923 -0.447 -1.804 1.00 0.00 C ATOM 0 HA PRO A 61 -5.983 -2.252 0.942 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -7.840 -2.994 -0.973 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.060 -1.631 0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.444 -1.623 -2.785 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -8.078 -0.324 -1.795 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.384 -0.604 -2.738 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -5.991 0.630 -1.653 1.00 0.00 H new ATOM 941 N ARG A 62 -5.476 -4.533 0.309 1.00 0.00 N ATOM 942 CA ARG A 62 -4.927 -5.850 0.036 1.00 0.00 C ATOM 943 C ARG A 62 -5.432 -6.367 -1.312 1.00 0.00 C ATOM 944 O ARG A 62 -4.644 -6.587 -2.231 1.00 0.00 O ATOM 945 CB ARG A 62 -5.312 -6.845 1.133 1.00 0.00 C ATOM 946 CG ARG A 62 -4.629 -8.196 0.912 1.00 0.00 C ATOM 947 CD ARG A 62 -4.526 -8.979 2.223 1.00 0.00 C ATOM 948 NE ARG A 62 -5.190 -10.294 2.080 1.00 0.00 N ATOM 949 CZ ARG A 62 -5.530 -11.079 3.111 1.00 0.00 C ATOM 950 NH1 ARG A 62 -5.271 -10.688 4.366 1.00 0.00 N ATOM 951 NH2 ARG A 62 -6.128 -12.257 2.887 1.00 0.00 N ATOM 0 H ARG A 62 -5.936 -4.442 1.215 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.841 -5.758 0.009 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -5.029 -6.445 2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -6.394 -6.978 1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -5.191 -8.777 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.633 -8.041 0.498 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.479 -9.118 2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.990 -8.414 3.031 1.00 0.00 H new ATOM 0 HE ARG A 62 -5.402 -10.623 1.138 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.815 -9.792 4.537 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.530 -11.286 5.150 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.324 -12.556 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -6.387 -12.855 3.672 1.00 0.00 H new ATOM 965 N GLN A 63 -6.743 -6.546 -1.388 1.00 0.00 N ATOM 966 CA GLN A 63 -7.362 -7.032 -2.609 1.00 0.00 C ATOM 967 C GLN A 63 -6.718 -6.373 -3.830 1.00 0.00 C ATOM 968 O GLN A 63 -6.574 -7.003 -4.877 1.00 0.00 O ATOM 969 CB GLN A 63 -8.873 -6.794 -2.590 1.00 0.00 C ATOM 970 CG GLN A 63 -9.587 -7.722 -3.575 1.00 0.00 C ATOM 971 CD GLN A 63 -10.673 -6.970 -4.348 1.00 0.00 C ATOM 972 OE1 GLN A 63 -10.677 -7.220 -5.655 1.00 0.00 O flip ATOM 973 NE2 GLN A 63 -11.454 -6.213 -3.795 1.00 0.00 N flip ATOM 0 H GLN A 63 -7.393 -6.363 -0.624 1.00 0.00 H new ATOM 0 HA GLN A 63 -7.198 -8.108 -2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -9.258 -6.960 -1.584 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -9.084 -5.755 -2.845 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -8.864 -8.143 -4.273 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -10.032 -8.558 -3.035 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -11.395 -6.067 -2.787 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -12.166 -5.727 -4.340 1.00 0.00 H new ATOM 982 N VAL A 64 -6.349 -5.112 -3.657 1.00 0.00 N ATOM 983 CA VAL A 64 -5.724 -4.361 -4.732 1.00 0.00 C ATOM 984 C VAL A 64 -4.272 -4.816 -4.889 1.00 0.00 C ATOM 985 O VAL A 64 -3.833 -5.132 -5.994 1.00 0.00 O ATOM 986 CB VAL A 64 -5.855 -2.860 -4.465 1.00 0.00 C ATOM 987 CG1 VAL A 64 -4.717 -2.084 -5.131 1.00 0.00 C ATOM 988 CG2 VAL A 64 -7.217 -2.338 -4.926 1.00 0.00 C ATOM 0 H VAL A 64 -6.471 -4.592 -2.788 1.00 0.00 H new ATOM 0 HA VAL A 64 -6.229 -4.555 -5.678 1.00 0.00 H new ATOM 0 HB VAL A 64 -5.783 -2.703 -3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -4.834 -1.020 -4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -3.762 -2.427 -4.734 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.744 -2.251 -6.208 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.284 -1.269 -4.725 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -7.331 -2.514 -5.996 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -8.008 -2.859 -4.386 1.00 0.00 H new ATOM 998 N LEU A 65 -3.566 -4.834 -3.768 1.00 0.00 N ATOM 999 CA LEU A 65 -2.172 -5.245 -3.768 1.00 0.00 C ATOM 1000 C LEU A 65 -2.045 -6.602 -4.462 1.00 0.00 C ATOM 1001 O LEU A 65 -1.006 -6.911 -5.043 1.00 0.00 O ATOM 1002 CB LEU A 65 -1.609 -5.226 -2.345 1.00 0.00 C ATOM 1003 CG LEU A 65 -0.093 -5.397 -2.222 1.00 0.00 C ATOM 1004 CD1 LEU A 65 0.345 -6.776 -2.719 1.00 0.00 C ATOM 1005 CD2 LEU A 65 0.646 -4.267 -2.941 1.00 0.00 C ATOM 0 H LEU A 65 -3.933 -4.571 -2.854 1.00 0.00 H new ATOM 0 HA LEU A 65 -1.566 -4.539 -4.336 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -1.887 -4.281 -1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -2.092 -6.019 -1.774 1.00 0.00 H new ATOM 0 HG LEU A 65 0.174 -5.336 -1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.426 -6.872 -2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.143 -7.549 -2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.064 -6.892 -3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.721 -4.412 -2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.378 -4.272 -3.998 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.365 -3.310 -2.500 1.00 0.00 H new ATOM 1017 N LYS A 66 -3.117 -7.376 -4.380 1.00 0.00 N ATOM 1018 CA LYS A 66 -3.139 -8.693 -4.993 1.00 0.00 C ATOM 1019 C LYS A 66 -3.285 -8.543 -6.509 1.00 0.00 C ATOM 1020 O LYS A 66 -2.334 -8.771 -7.254 1.00 0.00 O ATOM 1021 CB LYS A 66 -4.222 -9.564 -4.354 1.00 0.00 C ATOM 1022 CG LYS A 66 -4.561 -10.760 -5.246 1.00 0.00 C ATOM 1023 CD LYS A 66 -5.368 -11.807 -4.476 1.00 0.00 C ATOM 1024 CE LYS A 66 -6.865 -11.497 -4.536 1.00 0.00 C ATOM 1025 NZ LYS A 66 -7.656 -12.748 -4.484 1.00 0.00 N ATOM 0 H LYS A 66 -3.977 -7.116 -3.898 1.00 0.00 H new ATOM 0 HA LYS A 66 -2.198 -9.212 -4.813 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.882 -9.917 -3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -5.118 -8.968 -4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -5.130 -10.422 -6.112 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -3.642 -11.209 -5.623 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -5.181 -12.796 -4.894 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -5.040 -11.833 -3.437 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -7.142 -10.850 -3.704 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -7.093 -10.953 -5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -8.670 -12.520 -4.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -7.404 -13.352 -5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -7.451 -13.252 -3.598 1.00 0.00 H new ATOM 1039 N VAL A 67 -4.485 -8.159 -6.920 1.00 0.00 N ATOM 1040 CA VAL A 67 -4.769 -7.976 -8.333 1.00 0.00 C ATOM 1041 C VAL A 67 -3.663 -7.128 -8.965 1.00 0.00 C ATOM 1042 O VAL A 67 -3.163 -7.455 -10.040 1.00 0.00 O ATOM 1043 CB VAL A 67 -6.162 -7.370 -8.513 1.00 0.00 C ATOM 1044 CG1 VAL A 67 -7.247 -8.346 -8.052 1.00 0.00 C ATOM 1045 CG2 VAL A 67 -6.278 -6.034 -7.778 1.00 0.00 C ATOM 0 H VAL A 67 -5.272 -7.970 -6.299 1.00 0.00 H new ATOM 0 HA VAL A 67 -4.778 -8.937 -8.848 1.00 0.00 H new ATOM 0 HB VAL A 67 -6.311 -7.181 -9.576 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -8.228 -7.891 -8.190 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -7.186 -9.262 -8.639 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -7.101 -8.581 -6.998 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -7.278 -5.625 -7.922 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -6.099 -6.187 -6.714 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -5.540 -5.336 -8.173 1.00 0.00 H new ATOM 1055 N TRP A 68 -3.312 -6.056 -8.269 1.00 0.00 N ATOM 1056 CA TRP A 68 -2.274 -5.159 -8.749 1.00 0.00 C ATOM 1057 C TRP A 68 -1.175 -6.008 -9.390 1.00 0.00 C ATOM 1058 O TRP A 68 -0.909 -5.887 -10.585 1.00 0.00 O ATOM 1059 CB TRP A 68 -1.758 -4.265 -7.620 1.00 0.00 C ATOM 1060 CG TRP A 68 -0.673 -3.278 -8.055 1.00 0.00 C ATOM 1061 CD1 TRP A 68 -0.825 -2.009 -8.458 1.00 0.00 C ATOM 1062 CD2 TRP A 68 0.747 -3.532 -8.114 1.00 0.00 C ATOM 1063 NE1 TRP A 68 0.387 -1.429 -8.772 1.00 0.00 N ATOM 1064 CE2 TRP A 68 1.373 -2.384 -8.555 1.00 0.00 C ATOM 1065 CE3 TRP A 68 1.477 -4.692 -7.804 1.00 0.00 C ATOM 1066 CZ2 TRP A 68 2.759 -2.285 -8.727 1.00 0.00 C ATOM 1067 CZ3 TRP A 68 2.861 -4.577 -7.981 1.00 0.00 C ATOM 1068 CH2 TRP A 68 3.507 -3.429 -8.425 1.00 0.00 C ATOM 0 H TRP A 68 -3.728 -5.789 -7.377 1.00 0.00 H new ATOM 0 HA TRP A 68 -2.670 -4.477 -9.502 1.00 0.00 H new ATOM 0 HB2 TRP A 68 -2.595 -3.707 -7.200 1.00 0.00 H new ATOM 0 HB3 TRP A 68 -1.363 -4.895 -6.823 1.00 0.00 H new ATOM 0 HD1 TRP A 68 -1.777 -1.504 -8.528 1.00 0.00 H new ATOM 0 HE1 TRP A 68 0.532 -0.475 -9.103 1.00 0.00 H new ATOM 0 HE3 TRP A 68 1.008 -5.600 -7.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 3.226 -1.375 -9.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 3.469 -5.441 -7.757 1.00 0.00 H new ATOM 0 HH2 TRP A 68 4.581 -3.420 -8.536 1.00 0.00 H new ATOM 1079 N LEU A 69 -0.565 -6.849 -8.567 1.00 0.00 N ATOM 1080 CA LEU A 69 0.499 -7.718 -9.039 1.00 0.00 C ATOM 1081 C LEU A 69 0.092 -8.335 -10.379 1.00 0.00 C ATOM 1082 O LEU A 69 0.873 -8.336 -11.329 1.00 0.00 O ATOM 1083 CB LEU A 69 0.861 -8.752 -7.970 1.00 0.00 C ATOM 1084 CG LEU A 69 1.230 -8.193 -6.595 1.00 0.00 C ATOM 1085 CD1 LEU A 69 0.851 -9.175 -5.484 1.00 0.00 C ATOM 1086 CD2 LEU A 69 2.710 -7.808 -6.539 1.00 0.00 C ATOM 0 H LEU A 69 -0.788 -6.947 -7.576 1.00 0.00 H new ATOM 0 HA LEU A 69 1.409 -7.144 -9.215 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.017 -9.432 -7.850 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.699 -9.346 -8.336 1.00 0.00 H new ATOM 0 HG LEU A 69 0.654 -7.283 -6.431 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.124 -8.753 -4.517 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.223 -9.357 -5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 69 1.382 -10.115 -5.633 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.946 -7.413 -5.551 1.00 0.00 H new ATOM 0 HD22 LEU A 69 3.323 -8.688 -6.734 1.00 0.00 H new ATOM 0 HD23 LEU A 69 2.917 -7.048 -7.292 1.00 0.00 H new ATOM 1098 N HIS A 70 -1.130 -8.846 -10.411 1.00 0.00 N ATOM 1099 CA HIS A 70 -1.650 -9.464 -11.619 1.00 0.00 C ATOM 1100 C HIS A 70 -1.820 -8.403 -12.707 1.00 0.00 C ATOM 1101 O HIS A 70 -1.618 -8.681 -13.888 1.00 0.00 O ATOM 1102 CB HIS A 70 -2.945 -10.225 -11.325 1.00 0.00 C ATOM 1103 CG HIS A 70 -3.259 -11.312 -12.325 1.00 0.00 C ATOM 1104 ND1 HIS A 70 -2.757 -12.597 -12.217 1.00 0.00 N ATOM 1105 CD2 HIS A 70 -4.030 -11.293 -13.450 1.00 0.00 C ATOM 1106 CE1 HIS A 70 -3.210 -13.310 -13.238 1.00 0.00 C ATOM 1107 NE2 HIS A 70 -3.998 -12.500 -14.001 1.00 0.00 N ATOM 0 H HIS A 70 -1.775 -8.845 -9.621 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.939 -10.202 -11.989 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -2.876 -10.668 -10.332 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -3.773 -9.517 -11.302 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -4.574 -10.440 -13.828 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -2.993 -14.350 -13.432 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.483 -12.776 -14.855 1.00 0.00 H new ATOM 1115 N ASN A 71 -2.191 -7.208 -12.271 1.00 0.00 N ATOM 1116 CA ASN A 71 -2.391 -6.103 -13.194 1.00 0.00 C ATOM 1117 C ASN A 71 -1.032 -5.617 -13.701 1.00 0.00 C ATOM 1118 O ASN A 71 -0.946 -5.003 -14.764 1.00 0.00 O ATOM 1119 CB ASN A 71 -3.086 -4.928 -12.503 1.00 0.00 C ATOM 1120 CG ASN A 71 -4.519 -4.763 -13.013 1.00 0.00 C ATOM 1121 OD1 ASN A 71 -4.762 -4.376 -14.144 1.00 0.00 O ATOM 1122 ND2 ASN A 71 -5.451 -5.076 -12.117 1.00 0.00 N ATOM 0 H ASN A 71 -2.358 -6.981 -11.291 1.00 0.00 H new ATOM 0 HA ASN A 71 -3.013 -6.457 -14.016 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -3.096 -5.089 -11.425 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.524 -4.011 -12.683 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -6.439 -4.998 -12.360 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -5.178 -5.394 -11.187 1.00 0.00 H new ATOM 1129 N ASN A 72 -0.004 -5.909 -12.918 1.00 0.00 N ATOM 1130 CA ASN A 72 1.347 -5.509 -13.275 1.00 0.00 C ATOM 1131 C ASN A 72 2.035 -6.657 -14.017 1.00 0.00 C ATOM 1132 O ASN A 72 2.277 -6.567 -15.220 1.00 0.00 O ATOM 1133 CB ASN A 72 2.174 -5.189 -12.029 1.00 0.00 C ATOM 1134 CG ASN A 72 1.796 -3.821 -11.456 1.00 0.00 C ATOM 1135 OD1 ASN A 72 2.573 -2.881 -11.461 1.00 0.00 O ATOM 1136 ND2 ASN A 72 0.562 -3.764 -10.965 1.00 0.00 N ATOM 0 H ASN A 72 -0.079 -6.418 -12.037 1.00 0.00 H new ATOM 0 HA ASN A 72 1.281 -4.620 -13.902 1.00 0.00 H new ATOM 0 HB2 ASN A 72 2.015 -5.960 -11.275 1.00 0.00 H new ATOM 0 HB3 ASN A 72 3.235 -5.202 -12.279 1.00 0.00 H new ATOM 0 HD21 ASN A 72 0.214 -2.895 -10.561 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -0.037 -4.589 -10.993 1.00 0.00 H new ATOM 1143 N LYS A 73 2.330 -7.710 -13.269 1.00 0.00 N ATOM 1144 CA LYS A 73 2.985 -8.874 -13.841 1.00 0.00 C ATOM 1145 C LYS A 73 2.142 -9.411 -14.999 1.00 0.00 C ATOM 1146 O LYS A 73 1.020 -8.957 -15.218 1.00 0.00 O ATOM 1147 CB LYS A 73 3.273 -9.914 -12.756 1.00 0.00 C ATOM 1148 CG LYS A 73 1.996 -10.656 -12.355 1.00 0.00 C ATOM 1149 CD LYS A 73 2.149 -12.164 -12.567 1.00 0.00 C ATOM 1150 CE LYS A 73 1.601 -12.944 -11.371 1.00 0.00 C ATOM 1151 NZ LYS A 73 2.702 -13.603 -10.634 1.00 0.00 N ATOM 0 H LYS A 73 2.127 -7.781 -12.272 1.00 0.00 H new ATOM 0 HA LYS A 73 3.956 -8.600 -14.254 1.00 0.00 H new ATOM 0 HB2 LYS A 73 4.014 -10.627 -13.118 1.00 0.00 H new ATOM 0 HB3 LYS A 73 3.703 -9.424 -11.882 1.00 0.00 H new ATOM 0 HG2 LYS A 73 1.767 -10.454 -11.309 1.00 0.00 H new ATOM 0 HG3 LYS A 73 1.156 -10.286 -12.943 1.00 0.00 H new ATOM 0 HD2 LYS A 73 1.622 -12.463 -13.473 1.00 0.00 H new ATOM 0 HD3 LYS A 73 3.201 -12.409 -12.715 1.00 0.00 H new ATOM 0 HE2 LYS A 73 1.062 -12.270 -10.705 1.00 0.00 H new ATOM 0 HE3 LYS A 73 0.886 -13.692 -11.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 2.313 -14.128 -9.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 3.199 -14.261 -11.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 3.369 -12.883 -10.291 1.00 0.00 H new ATOM 1165 N HIS A 74 2.714 -10.372 -15.710 1.00 0.00 N ATOM 1166 CA HIS A 74 2.029 -10.975 -16.840 1.00 0.00 C ATOM 1167 C HIS A 74 1.604 -9.885 -17.825 1.00 0.00 C ATOM 1168 O HIS A 74 0.535 -9.293 -17.678 1.00 0.00 O ATOM 1169 CB HIS A 74 0.856 -11.837 -16.368 1.00 0.00 C ATOM 1170 CG HIS A 74 0.812 -13.211 -16.994 1.00 0.00 C ATOM 1171 ND1 HIS A 74 1.569 -14.271 -16.529 1.00 0.00 N ATOM 1172 CD2 HIS A 74 0.093 -13.685 -18.051 1.00 0.00 C ATOM 1173 CE1 HIS A 74 1.311 -15.331 -17.280 1.00 0.00 C ATOM 1174 NE2 HIS A 74 0.396 -14.966 -18.224 1.00 0.00 N ATOM 0 H HIS A 74 3.644 -10.748 -15.525 1.00 0.00 H new ATOM 0 HA HIS A 74 2.709 -11.645 -17.365 1.00 0.00 H new ATOM 0 HB2 HIS A 74 0.910 -11.944 -15.285 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -0.076 -11.318 -16.591 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -0.605 -13.115 -18.647 1.00 0.00 H new ATOM 0 HE1 HIS A 74 1.748 -16.312 -17.165 1.00 0.00 H new ATOM 0 HE2 HIS A 74 0.009 -15.576 -18.944 1.00 0.00 H new ATOM 1182 N SER A 75 2.462 -9.652 -18.808 1.00 0.00 N ATOM 1183 CA SER A 75 2.188 -8.643 -19.817 1.00 0.00 C ATOM 1184 C SER A 75 0.852 -8.937 -20.502 1.00 0.00 C ATOM 1185 O SER A 75 0.643 -10.033 -21.018 1.00 0.00 O ATOM 1186 CB SER A 75 3.313 -8.580 -20.852 1.00 0.00 C ATOM 1187 OG SER A 75 4.117 -7.414 -20.696 1.00 0.00 O ATOM 0 H SER A 75 3.347 -10.145 -18.927 1.00 0.00 H new ATOM 0 HA SER A 75 2.130 -7.673 -19.324 1.00 0.00 H new ATOM 0 HB2 SER A 75 3.940 -9.467 -20.761 1.00 0.00 H new ATOM 0 HB3 SER A 75 2.885 -8.594 -21.854 1.00 0.00 H new ATOM 0 HG SER A 75 4.825 -7.412 -21.374 1.00 0.00 H new ATOM 1193 N GLY A 76 -0.017 -7.937 -20.485 1.00 0.00 N ATOM 1194 CA GLY A 76 -1.327 -8.074 -21.099 1.00 0.00 C ATOM 1195 C GLY A 76 -2.438 -7.750 -20.098 1.00 0.00 C ATOM 1196 O GLY A 76 -2.957 -8.643 -19.430 1.00 0.00 O ATOM 0 H GLY A 76 0.160 -7.029 -20.056 1.00 0.00 H new ATOM 0 HA2 GLY A 76 -1.401 -7.408 -21.958 1.00 0.00 H new ATOM 0 HA3 GLY A 76 -1.453 -9.090 -21.472 1.00 0.00 H new ATOM 1200 N PRO A 77 -2.779 -6.436 -20.024 1.00 0.00 N ATOM 1201 CA PRO A 77 -3.819 -5.983 -19.116 1.00 0.00 C ATOM 1202 C PRO A 77 -5.207 -6.349 -19.645 1.00 0.00 C ATOM 1203 O PRO A 77 -5.824 -5.571 -20.371 1.00 0.00 O ATOM 1204 CB PRO A 77 -3.608 -4.483 -18.993 1.00 0.00 C ATOM 1205 CG PRO A 77 -2.758 -4.082 -20.188 1.00 0.00 C ATOM 1206 CD PRO A 77 -2.187 -5.350 -20.800 1.00 0.00 C ATOM 0 HA PRO A 77 -3.761 -6.462 -18.139 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -4.561 -3.953 -18.996 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -3.108 -4.234 -18.057 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.359 -3.542 -20.920 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -1.955 -3.413 -19.878 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -2.446 -5.431 -21.856 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -1.099 -5.365 -20.736 1.00 0.00 H new ATOM 1214 N SER A 78 -5.658 -7.534 -19.261 1.00 0.00 N ATOM 1215 CA SER A 78 -6.962 -8.013 -19.688 1.00 0.00 C ATOM 1216 C SER A 78 -7.265 -9.362 -19.031 1.00 0.00 C ATOM 1217 O SER A 78 -6.595 -10.356 -19.308 1.00 0.00 O ATOM 1218 CB SER A 78 -7.031 -8.138 -21.211 1.00 0.00 C ATOM 1219 OG SER A 78 -8.038 -7.298 -21.770 1.00 0.00 O ATOM 0 H SER A 78 -5.144 -8.177 -18.659 1.00 0.00 H new ATOM 0 HA SER A 78 -7.712 -7.287 -19.375 1.00 0.00 H new ATOM 0 HB2 SER A 78 -6.063 -7.879 -21.640 1.00 0.00 H new ATOM 0 HB3 SER A 78 -7.232 -9.175 -21.481 1.00 0.00 H new ATOM 0 HG SER A 78 -8.050 -7.405 -22.744 1.00 0.00 H new ATOM 1225 N SER A 79 -8.274 -9.352 -18.173 1.00 0.00 N ATOM 1226 CA SER A 79 -8.674 -10.562 -17.474 1.00 0.00 C ATOM 1227 C SER A 79 -10.077 -10.982 -17.916 1.00 0.00 C ATOM 1228 O SER A 79 -10.267 -12.084 -18.427 1.00 0.00 O ATOM 1229 CB SER A 79 -8.632 -10.362 -15.958 1.00 0.00 C ATOM 1230 OG SER A 79 -8.003 -11.453 -15.292 1.00 0.00 O ATOM 0 H SER A 79 -8.827 -8.525 -17.946 1.00 0.00 H new ATOM 0 HA SER A 79 -7.968 -11.353 -17.728 1.00 0.00 H new ATOM 0 HB2 SER A 79 -8.097 -9.440 -15.729 1.00 0.00 H new ATOM 0 HB3 SER A 79 -9.647 -10.243 -15.580 1.00 0.00 H new ATOM 0 HG SER A 79 -7.995 -11.286 -14.326 1.00 0.00 H new ATOM 1236 N GLY A 80 -11.025 -10.080 -17.703 1.00 0.00 N ATOM 1237 CA GLY A 80 -12.405 -10.343 -18.072 1.00 0.00 C ATOM 1238 C GLY A 80 -13.358 -9.396 -17.341 1.00 0.00 C ATOM 1239 O GLY A 80 -13.774 -8.379 -17.895 1.00 0.00 O ATOM 0 H GLY A 80 -10.864 -9.166 -17.279 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -12.526 -10.226 -19.149 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.659 -11.376 -17.833 1.00 0.00 H new TER 1243 GLY A 80