USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 315 hydrogens (28 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 NoAdj-H: A 44 NAG H5 : A 44 NAG C5 : A 44 NAG C4 :(H bumps) USER MOD NoAdj-H: A 44 NAG H4 : A 44 NAG C4 : A 44 NAG C3 :(H bumps) USER MOD Set 1.1: A 35 SER OG : rot 180:sc= -0.0618 USER MOD Set 1.2: A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -153:sc= 0 (180deg=-0.336) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 119:sc= 1.31 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot -74:sc= 0.18 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.13) USER MOD Single : A 36 SER OG : rot 24:sc= 0.923 USER MOD Single : A 38 SER OG : rot 180:sc= 0.128! USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -0.22 X(o=-0.22,f=0) USER MOD Single : A 44 NAG O3 : rot 180:sc= 0 USER MOD Single : A 44 NAG O4 : rot 145:sc= 0.0194 USER MOD Single : A 44 NAG O6 : rot 180:sc= 0.0189 USER MOD Single : A 45 NAG O3 : rot 161:sc= 0.00326 USER MOD Single : A 45 NAG O4 : rot 150:sc= 0.00459 USER MOD Single : A 45 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.728 -17.177 3.637 1.00 7.40 N ATOM 2 CA LYS A 1 -6.673 -16.476 2.861 1.00 6.96 C ATOM 3 C LYS A 1 -7.177 -15.136 2.329 1.00 6.11 C ATOM 4 O LYS A 1 -7.575 -15.029 1.169 1.00 5.55 O ATOM 5 CB LYS A 1 -6.242 -17.375 1.701 1.00 7.04 C ATOM 6 CG LYS A 1 -5.597 -18.678 2.146 1.00 7.45 C ATOM 7 CD LYS A 1 -6.526 -19.862 1.931 1.00 7.94 C ATOM 8 CE LYS A 1 -6.099 -20.694 0.732 1.00 8.34 C ATOM 9 NZ LYS A 1 -5.113 -21.745 1.109 1.00 8.83 N ATOM 0 H1 LYS A 1 -7.284 -17.802 4.340 1.00 7.40 H new ATOM 0 H2 LYS A 1 -8.324 -16.477 4.124 1.00 7.40 H new ATOM 0 H3 LYS A 1 -8.315 -17.743 2.992 1.00 7.40 H new ATOM 0 HA LYS A 1 -5.825 -16.272 3.514 1.00 6.96 H new ATOM 0 HB2 LYS A 1 -7.113 -17.602 1.086 1.00 7.04 H new ATOM 0 HB3 LYS A 1 -5.540 -16.829 1.071 1.00 7.04 H new ATOM 0 HG2 LYS A 1 -4.672 -18.835 1.592 1.00 7.45 H new ATOM 0 HG3 LYS A 1 -5.329 -18.611 3.201 1.00 7.45 H new ATOM 0 HD2 LYS A 1 -6.534 -20.486 2.824 1.00 7.94 H new ATOM 0 HD3 LYS A 1 -7.545 -19.504 1.783 1.00 7.94 H new ATOM 0 HE2 LYS A 1 -6.976 -21.162 0.284 1.00 8.34 H new ATOM 0 HE3 LYS A 1 -5.664 -20.042 -0.026 1.00 8.34 H new ATOM 0 HZ1 LYS A 1 -4.847 -22.290 0.264 1.00 8.83 H new ATOM 0 HZ2 LYS A 1 -4.266 -21.297 1.513 1.00 8.83 H new ATOM 0 HZ3 LYS A 1 -5.537 -22.382 1.813 1.00 8.83 H new ATOM 25 N PRO A 2 -7.165 -14.091 3.175 1.00 6.13 N ATOM 26 CA PRO A 2 -7.622 -12.754 2.785 1.00 5.47 C ATOM 27 C PRO A 2 -7.026 -12.299 1.457 1.00 4.69 C ATOM 28 O PRO A 2 -5.911 -12.682 1.102 1.00 4.93 O ATOM 29 CB PRO A 2 -7.127 -11.868 3.928 1.00 5.96 C ATOM 30 CG PRO A 2 -7.079 -12.774 5.109 1.00 6.83 C ATOM 31 CD PRO A 2 -6.704 -14.130 4.577 1.00 6.96 C ATOM 0 HA PRO A 2 -8.701 -12.718 2.635 1.00 5.47 H new ATOM 0 HB2 PRO A 2 -6.145 -11.449 3.709 1.00 5.96 H new ATOM 0 HB3 PRO A 2 -7.800 -11.028 4.099 1.00 5.96 H new ATOM 0 HG2 PRO A 2 -6.348 -12.425 5.839 1.00 6.83 H new ATOM 0 HG3 PRO A 2 -8.044 -12.807 5.615 1.00 6.83 H new ATOM 0 HD2 PRO A 2 -5.630 -14.303 4.641 1.00 6.96 H new ATOM 0 HD3 PRO A 2 -7.190 -14.929 5.137 1.00 6.96 H new ATOM 39 N ALA A 3 -7.777 -11.481 0.727 1.00 4.04 N ATOM 40 CA ALA A 3 -7.322 -10.974 -0.563 1.00 3.43 C ATOM 41 C ALA A 3 -8.326 -9.990 -1.154 1.00 3.08 C ATOM 42 O ALA A 3 -8.677 -10.080 -2.331 1.00 3.14 O ATOM 43 CB ALA A 3 -7.082 -12.127 -1.526 1.00 3.37 C ATOM 0 H ALA A 3 -8.702 -11.155 1.006 1.00 4.04 H new ATOM 0 HA ALA A 3 -6.384 -10.442 -0.406 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -6.743 -11.735 -2.485 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -6.321 -12.791 -1.116 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -8.010 -12.681 -1.668 1.00 3.37 H new ATOM 49 N TRP A 4 -8.785 -9.052 -0.333 1.00 3.05 N ATOM 50 CA TRP A 4 -9.747 -8.054 -0.777 1.00 2.95 C ATOM 51 C TRP A 4 -9.093 -6.682 -0.901 1.00 2.18 C ATOM 52 O TRP A 4 -9.737 -5.654 -0.692 1.00 2.12 O ATOM 53 CB TRP A 4 -10.924 -7.991 0.195 1.00 3.69 C ATOM 54 CG TRP A 4 -10.514 -8.026 1.631 1.00 4.16 C ATOM 55 CD1 TRP A 4 -10.222 -9.133 2.371 1.00 4.88 C ATOM 56 CD2 TRP A 4 -10.351 -6.904 2.503 1.00 4.39 C ATOM 57 NE1 TRP A 4 -9.888 -8.769 3.653 1.00 5.49 N ATOM 58 CE2 TRP A 4 -9.960 -7.404 3.759 1.00 5.30 C ATOM 59 CE3 TRP A 4 -10.500 -5.526 2.341 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -9.714 -6.571 4.847 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -10.256 -4.699 3.422 1.00 5.05 C ATOM 62 CH2 TRP A 4 -9.867 -5.224 4.661 1.00 5.96 C ATOM 0 H TRP A 4 -8.505 -8.963 0.644 1.00 3.05 H new ATOM 0 HA TRP A 4 -10.113 -8.346 -1.761 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -11.490 -7.078 0.009 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -11.594 -8.827 -0.004 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -10.249 -10.148 2.003 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -9.629 -9.410 4.403 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -10.800 -5.113 1.389 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -9.413 -6.973 5.803 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -10.367 -3.631 3.309 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -9.684 -4.552 5.486 1.00 5.96 H new ATOM 73 N CYS A 5 -7.809 -6.674 -1.247 1.00 1.69 N ATOM 74 CA CYS A 5 -7.067 -5.429 -1.405 1.00 1.14 C ATOM 75 C CYS A 5 -7.641 -4.601 -2.550 1.00 0.86 C ATOM 76 O CYS A 5 -8.082 -3.467 -2.353 1.00 0.68 O ATOM 77 CB CYS A 5 -5.587 -5.719 -1.659 1.00 1.09 C ATOM 78 SG CYS A 5 -4.488 -4.294 -1.371 1.00 1.14 S ATOM 0 H CYS A 5 -7.261 -7.516 -1.423 1.00 1.69 H new ATOM 0 HA CYS A 5 -7.161 -4.857 -0.482 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -5.274 -6.541 -1.016 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -5.465 -6.055 -2.689 1.00 1.09 H new ATOM 83 N TRP A 6 -7.641 -5.176 -3.751 1.00 0.95 N ATOM 84 CA TRP A 6 -8.170 -4.488 -4.921 1.00 0.86 C ATOM 85 C TRP A 6 -9.574 -3.963 -4.639 1.00 0.57 C ATOM 86 O TRP A 6 -9.957 -2.892 -5.109 1.00 0.56 O ATOM 87 CB TRP A 6 -8.162 -5.415 -6.139 1.00 1.11 C ATOM 88 CG TRP A 6 -9.282 -6.401 -6.148 1.00 1.53 C ATOM 89 CD1 TRP A 6 -9.351 -7.559 -5.445 1.00 2.18 C ATOM 90 CD2 TRP A 6 -10.492 -6.300 -6.893 1.00 2.18 C ATOM 91 NE1 TRP A 6 -10.536 -8.203 -5.715 1.00 3.07 N ATOM 92 CE2 TRP A 6 -11.257 -7.444 -6.605 1.00 3.13 C ATOM 93 CE3 TRP A 6 -11.000 -5.351 -7.778 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -12.508 -7.664 -7.175 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -12.242 -5.566 -8.345 1.00 3.40 C ATOM 96 CH2 TRP A 6 -12.985 -6.717 -8.041 1.00 4.20 C ATOM 0 H TRP A 6 -7.282 -6.112 -3.937 1.00 0.95 H new ATOM 0 HA TRP A 6 -7.529 -3.636 -5.144 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -8.214 -4.811 -7.045 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -7.215 -5.954 -6.169 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -8.588 -7.922 -4.772 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -10.831 -9.096 -5.320 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -10.433 -4.463 -8.017 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -13.081 -8.549 -6.943 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -12.647 -4.838 -9.032 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -13.953 -6.859 -8.499 1.00 4.20 H new ATOM 107 N TYR A 7 -10.331 -4.723 -3.850 1.00 0.53 N ATOM 108 CA TYR A 7 -11.684 -4.329 -3.484 1.00 0.52 C ATOM 109 C TYR A 7 -11.662 -2.961 -2.818 1.00 0.46 C ATOM 110 O TYR A 7 -12.481 -2.092 -3.120 1.00 0.63 O ATOM 111 CB TYR A 7 -12.300 -5.362 -2.537 1.00 0.77 C ATOM 112 CG TYR A 7 -13.235 -6.335 -3.221 1.00 1.25 C ATOM 113 CD1 TYR A 7 -14.475 -5.920 -3.693 1.00 1.59 C ATOM 114 CD2 TYR A 7 -12.880 -7.667 -3.389 1.00 2.15 C ATOM 115 CE1 TYR A 7 -15.333 -6.808 -4.316 1.00 2.18 C ATOM 116 CE2 TYR A 7 -13.733 -8.559 -4.011 1.00 2.81 C ATOM 117 CZ TYR A 7 -14.958 -8.125 -4.472 1.00 2.65 C ATOM 118 OH TYR A 7 -15.810 -9.010 -5.091 1.00 3.39 O ATOM 0 H TYR A 7 -10.028 -5.613 -3.454 1.00 0.53 H new ATOM 0 HA TYR A 7 -12.292 -4.277 -4.387 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -11.499 -5.921 -2.053 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -12.845 -4.841 -1.750 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -14.773 -4.889 -3.571 1.00 1.59 H new ATOM 0 HD2 TYR A 7 -11.922 -8.011 -3.028 1.00 2.15 H new ATOM 0 HE1 TYR A 7 -16.293 -6.471 -4.679 1.00 2.18 H new ATOM 0 HE2 TYR A 7 -13.441 -9.591 -4.135 1.00 2.81 H new ATOM 0 HH TYR A 7 -15.395 -9.897 -5.122 1.00 3.39 H new ATOM 128 N THR A 8 -10.702 -2.775 -1.915 1.00 0.49 N ATOM 129 CA THR A 8 -10.547 -1.510 -1.209 1.00 0.58 C ATOM 130 C THR A 8 -10.357 -0.372 -2.205 1.00 0.50 C ATOM 131 O THR A 8 -10.880 0.726 -2.019 1.00 0.71 O ATOM 132 CB THR A 8 -9.353 -1.589 -0.249 1.00 0.75 C ATOM 133 OG1 THR A 8 -9.649 -2.435 0.848 1.00 1.44 O ATOM 134 CG2 THR A 8 -8.927 -0.248 0.313 1.00 0.82 C ATOM 0 H THR A 8 -10.019 -3.487 -1.656 1.00 0.49 H new ATOM 0 HA THR A 8 -11.449 -1.314 -0.629 1.00 0.58 H new ATOM 0 HB THR A 8 -8.534 -1.983 -0.851 1.00 0.75 H new ATOM 0 HG1 THR A 8 -9.024 -3.189 0.857 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.078 -0.387 0.982 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.640 0.414 -0.504 1.00 0.82 H new ATOM 0 HG23 THR A 8 -9.756 0.195 0.865 1.00 0.82 H new ATOM 142 N LEU A 9 -9.603 -0.646 -3.264 1.00 0.36 N ATOM 143 CA LEU A 9 -9.339 0.353 -4.294 1.00 0.51 C ATOM 144 C LEU A 9 -10.599 0.649 -5.102 1.00 0.64 C ATOM 145 O LEU A 9 -10.948 1.810 -5.322 1.00 0.85 O ATOM 146 CB LEU A 9 -8.224 -0.126 -5.222 1.00 0.70 C ATOM 147 CG LEU A 9 -6.820 -0.081 -4.618 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.775 -0.873 -3.321 1.00 1.80 C ATOM 149 CD2 LEU A 9 -5.797 -0.615 -5.609 1.00 2.06 C ATOM 0 H LEU A 9 -9.164 -1.551 -3.432 1.00 0.36 H new ATOM 0 HA LEU A 9 -9.023 1.272 -3.801 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -8.440 -1.150 -5.527 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -8.235 0.485 -6.125 1.00 0.70 H new ATOM 0 HG LEU A 9 -6.571 0.957 -4.395 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.769 -0.831 -2.904 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -7.481 -0.446 -2.609 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -7.043 -1.911 -3.519 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -4.803 -0.576 -5.163 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -6.040 -1.647 -5.863 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -5.813 -0.006 -6.513 1.00 2.06 H new ATOM 161 N ALA A 10 -11.278 -0.404 -5.543 1.00 0.62 N ATOM 162 CA ALA A 10 -12.498 -0.255 -6.327 1.00 0.86 C ATOM 163 C ALA A 10 -13.530 0.584 -5.582 1.00 1.01 C ATOM 164 O ALA A 10 -14.391 1.216 -6.192 1.00 1.28 O ATOM 165 CB ALA A 10 -13.074 -1.619 -6.674 1.00 0.88 C ATOM 0 H ALA A 10 -11.004 -1.371 -5.371 1.00 0.62 H new ATOM 0 HA ALA A 10 -12.245 0.265 -7.251 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -13.985 -1.491 -7.259 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -12.345 -2.185 -7.255 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -13.305 -2.160 -5.757 1.00 0.88 H new ATOM 171 N MET A 11 -13.435 0.584 -4.256 1.00 0.97 N ATOM 172 CA MET A 11 -14.360 1.344 -3.422 1.00 1.25 C ATOM 173 C MET A 11 -13.791 2.721 -3.093 1.00 1.40 C ATOM 174 O MET A 11 -14.536 3.655 -2.795 1.00 1.84 O ATOM 175 CB MET A 11 -14.659 0.580 -2.132 1.00 1.39 C ATOM 176 CG MET A 11 -15.465 -0.690 -2.350 1.00 2.07 C ATOM 177 SD MET A 11 -16.828 -0.864 -1.182 1.00 2.63 S ATOM 178 CE MET A 11 -18.135 -1.430 -2.269 1.00 3.15 C ATOM 0 H MET A 11 -12.727 0.066 -3.736 1.00 0.97 H new ATOM 0 HA MET A 11 -15.287 1.479 -3.979 1.00 1.25 H new ATOM 0 HB2 MET A 11 -13.718 0.324 -1.645 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.204 1.233 -1.450 1.00 1.39 H new ATOM 0 HG2 MET A 11 -15.861 -0.694 -3.366 1.00 2.07 H new ATOM 0 HG3 MET A 11 -14.805 -1.553 -2.262 1.00 2.07 H new ATOM 0 HE1 MET A 11 -19.047 -1.583 -1.692 1.00 3.15 H new ATOM 0 HE2 MET A 11 -18.315 -0.682 -3.041 1.00 3.15 H new ATOM 0 HE3 MET A 11 -17.839 -2.369 -2.736 1.00 3.15 H new ATOM 188 N CYS A 12 -12.468 2.839 -3.145 1.00 1.19 N ATOM 189 CA CYS A 12 -11.800 4.101 -2.849 1.00 1.37 C ATOM 190 C CYS A 12 -12.257 5.198 -3.804 1.00 1.77 C ATOM 191 O CYS A 12 -13.077 4.964 -4.691 1.00 2.20 O ATOM 192 CB CYS A 12 -10.284 3.931 -2.940 1.00 1.23 C ATOM 193 SG CYS A 12 -9.433 3.974 -1.330 1.00 1.13 S ATOM 0 H CYS A 12 -11.837 2.076 -3.389 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.067 4.395 -1.834 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.064 2.982 -3.430 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -9.878 4.719 -3.575 1.00 1.23 H new ATOM 198 N GLY A 13 -11.718 6.399 -3.614 1.00 2.22 N ATOM 199 CA GLY A 13 -12.079 7.518 -4.464 1.00 2.68 C ATOM 200 C GLY A 13 -12.649 8.681 -3.676 1.00 2.90 C ATOM 201 O GLY A 13 -13.768 9.126 -3.933 1.00 3.39 O ATOM 0 H GLY A 13 -11.037 6.616 -2.886 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -11.199 7.852 -5.014 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -12.811 7.189 -5.202 1.00 2.68 H new ATOM 205 N ALA A 14 -11.878 9.174 -2.711 1.00 2.98 N ATOM 206 CA ALA A 14 -12.314 10.290 -1.881 1.00 3.53 C ATOM 207 C ALA A 14 -11.154 11.233 -1.571 1.00 3.27 C ATOM 208 O ALA A 14 -11.062 11.777 -0.472 1.00 3.62 O ATOM 209 CB ALA A 14 -12.939 9.776 -0.594 1.00 4.39 C ATOM 0 H ALA A 14 -10.949 8.818 -2.485 1.00 2.98 H new ATOM 0 HA ALA A 14 -13.064 10.853 -2.437 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -13.260 10.620 0.017 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -13.800 9.151 -0.832 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -12.205 9.188 -0.043 1.00 4.39 H new ATOM 215 N GLY A 15 -10.273 11.420 -2.549 1.00 3.16 N ATOM 216 CA GLY A 15 -9.132 12.298 -2.364 1.00 3.15 C ATOM 217 C GLY A 15 -8.388 12.024 -1.070 1.00 2.57 C ATOM 218 O GLY A 15 -8.141 10.869 -0.722 1.00 2.77 O ATOM 0 H GLY A 15 -10.329 10.979 -3.467 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -8.448 12.180 -3.204 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -9.471 13.334 -2.372 1.00 3.15 H new ATOM 222 N TYR A 16 -8.031 13.088 -0.360 1.00 2.43 N ATOM 223 CA TYR A 16 -7.310 12.958 0.901 1.00 2.32 C ATOM 224 C TYR A 16 -8.072 12.064 1.875 1.00 1.87 C ATOM 225 O TYR A 16 -9.301 12.004 1.845 1.00 2.48 O ATOM 226 CB TYR A 16 -7.081 14.334 1.528 1.00 3.19 C ATOM 227 CG TYR A 16 -5.987 14.350 2.570 1.00 4.03 C ATOM 228 CD1 TYR A 16 -4.693 13.957 2.251 1.00 4.63 C ATOM 229 CD2 TYR A 16 -6.247 14.756 3.873 1.00 4.58 C ATOM 230 CE1 TYR A 16 -3.690 13.969 3.201 1.00 5.66 C ATOM 231 CE2 TYR A 16 -5.249 14.771 4.828 1.00 5.66 C ATOM 232 CZ TYR A 16 -3.972 14.376 4.487 1.00 6.16 C ATOM 233 OH TYR A 16 -2.976 14.389 5.437 1.00 7.33 O ATOM 0 H TYR A 16 -8.229 14.050 -0.636 1.00 2.43 H new ATOM 0 HA TYR A 16 -6.345 12.497 0.691 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -6.832 15.046 0.741 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -8.010 14.675 1.984 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -4.468 13.637 1.244 1.00 4.63 H new ATOM 0 HD2 TYR A 16 -7.246 15.065 4.144 1.00 4.58 H new ATOM 0 HE1 TYR A 16 -2.689 13.661 2.937 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -5.467 15.090 5.836 1.00 5.66 H new ATOM 0 HH TYR A 16 -3.342 14.703 6.290 1.00 7.33 H new ATOM 243 N ASP A 17 -7.334 11.372 2.736 1.00 1.46 N ATOM 244 CA ASP A 17 -7.940 10.482 3.719 1.00 1.20 C ATOM 245 C ASP A 17 -8.918 9.521 3.053 1.00 1.19 C ATOM 246 O ASP A 17 -10.129 9.610 3.258 1.00 1.55 O ATOM 247 CB ASP A 17 -8.659 11.294 4.799 1.00 1.67 C ATOM 248 CG ASP A 17 -8.734 10.558 6.123 1.00 2.26 C ATOM 249 OD1 ASP A 17 -9.615 9.685 6.268 1.00 2.92 O ATOM 250 OD2 ASP A 17 -7.910 10.854 7.013 1.00 2.70 O ATOM 0 H ASP A 17 -6.315 11.410 2.773 1.00 1.46 H new ATOM 0 HA ASP A 17 -7.145 9.898 4.183 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -8.140 12.242 4.942 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -9.668 11.531 4.460 1.00 1.67 H new ATOM 255 N SER A 18 -8.385 8.601 2.257 1.00 1.48 N ATOM 256 CA SER A 18 -9.209 7.621 1.561 1.00 2.08 C ATOM 257 C SER A 18 -10.160 6.926 2.530 1.00 1.51 C ATOM 258 O SER A 18 -11.352 6.787 2.253 1.00 1.78 O ATOM 259 CB SER A 18 -8.326 6.587 0.863 1.00 2.99 C ATOM 260 OG SER A 18 -7.123 7.200 0.397 1.00 3.78 O ATOM 0 H SER A 18 -7.385 8.514 2.078 1.00 1.48 H new ATOM 0 HA SER A 18 -9.802 8.146 0.812 1.00 2.08 H new ATOM 0 HB2 SER A 18 -8.087 5.777 1.553 1.00 2.99 H new ATOM 0 HB3 SER A 18 -8.865 6.144 0.026 1.00 2.99 H new ATOM 265 N GLY A 19 -9.626 6.493 3.666 1.00 0.91 N ATOM 266 CA GLY A 19 -10.441 5.817 4.659 1.00 0.58 C ATOM 267 C GLY A 19 -10.213 4.320 4.679 1.00 0.47 C ATOM 268 O GLY A 19 -10.067 3.721 5.744 1.00 0.76 O ATOM 0 H GLY A 19 -8.643 6.598 3.918 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -10.221 6.227 5.645 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.493 6.018 4.458 1.00 0.58 H new ATOM 272 N THR A 20 -10.183 3.713 3.498 1.00 0.54 N ATOM 273 CA THR A 20 -9.971 2.275 3.383 1.00 0.59 C ATOM 274 C THR A 20 -8.561 1.968 2.897 1.00 0.47 C ATOM 275 O THR A 20 -7.778 1.333 3.601 1.00 0.57 O ATOM 276 CB THR A 20 -10.997 1.660 2.429 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.200 2.407 2.436 1.00 1.07 O ATOM 278 CG2 THR A 20 -11.345 0.227 2.769 1.00 1.11 C ATOM 0 H THR A 20 -10.303 4.194 2.607 1.00 0.54 H new ATOM 0 HA THR A 20 -10.097 1.836 4.373 1.00 0.59 H new ATOM 0 HB THR A 20 -10.526 1.680 1.446 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.842 1.999 1.819 1.00 1.07 H new ATOM 0 HG21 THR A 20 -12.077 -0.149 2.054 1.00 1.11 H new ATOM 0 HG22 THR A 20 -10.445 -0.387 2.724 1.00 1.11 H new ATOM 0 HG23 THR A 20 -11.764 0.183 3.774 1.00 1.11 H new ATOM 286 N CYS A 21 -8.241 2.420 1.688 1.00 0.52 N ATOM 287 CA CYS A 21 -6.923 2.189 1.112 1.00 0.61 C ATOM 288 C CYS A 21 -5.832 2.786 1.991 1.00 0.48 C ATOM 289 O CYS A 21 -4.777 2.189 2.182 1.00 0.66 O ATOM 290 CB CYS A 21 -6.844 2.784 -0.294 1.00 0.85 C ATOM 291 SG CYS A 21 -8.242 2.333 -1.371 1.00 1.24 S ATOM 0 H CYS A 21 -8.877 2.948 1.090 1.00 0.52 H new ATOM 0 HA CYS A 21 -6.766 1.112 1.051 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -6.795 3.870 -0.215 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -5.917 2.457 -0.764 1.00 0.85 H new ATOM 296 N ASP A 22 -6.088 3.965 2.536 1.00 0.34 N ATOM 297 CA ASP A 22 -5.114 4.616 3.396 1.00 0.44 C ATOM 298 C ASP A 22 -4.808 3.758 4.624 1.00 0.43 C ATOM 299 O ASP A 22 -3.806 3.970 5.306 1.00 0.67 O ATOM 300 CB ASP A 22 -5.619 5.994 3.831 1.00 0.61 C ATOM 301 CG ASP A 22 -4.516 7.033 3.856 1.00 1.06 C ATOM 302 OD1 ASP A 22 -3.373 6.677 4.211 1.00 1.39 O ATOM 303 OD2 ASP A 22 -4.795 8.203 3.518 1.00 1.67 O ATOM 0 H ASP A 22 -6.954 4.486 2.400 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.194 4.741 2.826 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -6.406 6.320 3.151 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -6.065 5.918 4.823 1.00 0.61 H new ATOM 308 N TYR A 23 -5.679 2.789 4.904 1.00 0.36 N ATOM 309 CA TYR A 23 -5.500 1.906 6.051 1.00 0.52 C ATOM 310 C TYR A 23 -5.160 0.486 5.605 1.00 0.51 C ATOM 311 O TYR A 23 -4.426 -0.230 6.286 1.00 0.64 O ATOM 312 CB TYR A 23 -6.773 1.891 6.896 1.00 0.74 C ATOM 313 CG TYR A 23 -6.515 1.930 8.387 1.00 1.01 C ATOM 314 CD1 TYR A 23 -6.039 3.083 9.001 1.00 1.38 C ATOM 315 CD2 TYR A 23 -6.750 0.814 9.179 1.00 1.36 C ATOM 316 CE1 TYR A 23 -5.805 3.121 10.362 1.00 1.68 C ATOM 317 CE2 TYR A 23 -6.517 0.844 10.542 1.00 1.64 C ATOM 318 CZ TYR A 23 -6.045 1.999 11.128 1.00 1.66 C ATOM 319 OH TYR A 23 -5.813 2.033 12.483 1.00 2.01 O ATOM 0 H TYR A 23 -6.515 2.597 4.351 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.669 2.285 6.646 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -7.391 2.746 6.621 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -7.345 0.994 6.659 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -5.849 3.963 8.404 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -7.121 -0.092 8.723 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -5.436 4.025 10.824 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -6.704 -0.033 11.144 1.00 1.64 H new ATOM 0 HH TYR A 23 -6.034 1.162 12.875 1.00 2.01 H new ATOM 329 N MET A 24 -5.704 0.084 4.462 1.00 0.59 N ATOM 330 CA MET A 24 -5.473 -1.239 3.923 1.00 0.77 C ATOM 331 C MET A 24 -4.298 -1.204 2.941 1.00 0.65 C ATOM 332 O MET A 24 -3.372 -2.010 3.036 1.00 0.72 O ATOM 333 CB MET A 24 -6.785 -1.735 3.272 1.00 1.07 C ATOM 334 CG MET A 24 -6.635 -2.535 1.986 1.00 1.89 C ATOM 335 SD MET A 24 -7.573 -4.074 2.002 1.00 2.84 S ATOM 336 CE MET A 24 -6.456 -5.140 2.909 1.00 3.89 C ATOM 0 H MET A 24 -6.314 0.668 3.890 1.00 0.59 H new ATOM 0 HA MET A 24 -5.198 -1.942 4.709 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.317 -2.350 3.998 1.00 1.07 H new ATOM 0 HB3 MET A 24 -7.414 -0.869 3.066 1.00 1.07 H new ATOM 0 HG2 MET A 24 -6.963 -1.925 1.144 1.00 1.89 H new ATOM 0 HG3 MET A 24 -5.581 -2.760 1.825 1.00 1.89 H new ATOM 0 HE1 MET A 24 -6.896 -6.133 3.003 1.00 3.89 H new ATOM 0 HE2 MET A 24 -5.508 -5.212 2.375 1.00 3.89 H new ATOM 0 HE3 MET A 24 -6.282 -4.725 3.902 1.00 3.89 H new ATOM 346 N TYR A 25 -4.346 -0.267 2.001 1.00 0.67 N ATOM 347 CA TYR A 25 -3.293 -0.128 1.005 1.00 0.82 C ATOM 348 C TYR A 25 -1.936 0.056 1.672 1.00 0.67 C ATOM 349 O TYR A 25 -0.949 -0.569 1.281 1.00 0.70 O ATOM 350 CB TYR A 25 -3.586 1.061 0.090 1.00 1.04 C ATOM 351 CG TYR A 25 -3.262 0.800 -1.363 1.00 1.51 C ATOM 352 CD1 TYR A 25 -3.594 -0.409 -1.963 1.00 1.93 C ATOM 353 CD2 TYR A 25 -2.630 1.764 -2.138 1.00 1.87 C ATOM 354 CE1 TYR A 25 -3.303 -0.649 -3.291 1.00 2.36 C ATOM 355 CE2 TYR A 25 -2.335 1.531 -3.467 1.00 2.36 C ATOM 356 CZ TYR A 25 -2.659 0.318 -4.035 1.00 2.49 C ATOM 357 OH TYR A 25 -2.385 0.088 -5.364 1.00 3.00 O ATOM 0 H TYR A 25 -5.105 0.408 1.909 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.266 -1.041 0.410 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.640 1.325 0.177 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.013 1.922 0.432 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -4.088 -1.173 -1.381 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -2.365 2.712 -1.694 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -3.578 -1.589 -3.745 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -1.853 2.296 -4.058 1.00 2.36 H new ATOM 0 HH TYR A 25 -1.640 -0.544 -5.440 1.00 3.00 H new ATOM 367 N SER A 26 -1.893 0.917 2.681 1.00 0.66 N ATOM 368 CA SER A 26 -0.654 1.186 3.405 1.00 0.76 C ATOM 369 C SER A 26 0.016 -0.115 3.837 1.00 0.64 C ATOM 370 O SER A 26 1.217 -0.300 3.637 1.00 0.98 O ATOM 371 CB SER A 26 -0.931 2.062 4.628 1.00 0.92 C ATOM 372 OG SER A 26 -0.191 3.269 4.567 1.00 1.33 O ATOM 0 H SER A 26 -2.701 1.441 3.017 1.00 0.66 H new ATOM 0 HA SER A 26 0.021 1.717 2.734 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.996 2.287 4.685 1.00 0.92 H new ATOM 0 HB3 SER A 26 -0.671 1.518 5.536 1.00 0.92 H new ATOM 0 HG SER A 26 -0.386 3.813 5.359 1.00 1.33 H new ATOM 378 N HIS A 27 -0.766 -1.014 4.426 1.00 0.38 N ATOM 379 CA HIS A 27 -0.245 -2.297 4.880 1.00 0.53 C ATOM 380 C HIS A 27 -0.209 -3.303 3.734 1.00 0.44 C ATOM 381 O HIS A 27 0.631 -4.202 3.710 1.00 0.56 O ATOM 382 CB HIS A 27 -1.095 -2.844 6.029 1.00 0.80 C ATOM 383 CG HIS A 27 -0.286 -3.449 7.134 1.00 1.28 C ATOM 384 ND1 HIS A 27 0.590 -2.722 7.914 1.00 1.97 N ATOM 385 CD2 HIS A 27 -0.224 -4.722 7.592 1.00 1.90 C ATOM 386 CE1 HIS A 27 1.156 -3.521 8.801 1.00 2.28 C ATOM 387 NE2 HIS A 27 0.679 -4.739 8.626 1.00 2.22 N ATOM 0 H HIS A 27 -1.762 -0.877 4.600 1.00 0.38 H new ATOM 0 HA HIS A 27 0.773 -2.141 5.237 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -1.705 -2.037 6.435 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -1.781 -3.596 5.638 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -0.781 -5.567 7.214 1.00 1.90 H new ATOM 0 HE1 HIS A 27 1.884 -3.228 9.542 1.00 2.28 H new ATOM 0 HE2 HIS A 27 0.939 -5.561 9.171 1.00 2.22 H new ATOM 396 N CYS A 28 -1.124 -3.141 2.784 1.00 0.44 N ATOM 397 CA CYS A 28 -1.196 -4.032 1.632 1.00 0.55 C ATOM 398 C CYS A 28 0.048 -3.885 0.761 1.00 0.55 C ATOM 399 O CYS A 28 0.551 -4.863 0.208 1.00 0.81 O ATOM 400 CB CYS A 28 -2.450 -3.735 0.808 1.00 0.70 C ATOM 401 SG CYS A 28 -2.936 -5.081 -0.321 1.00 0.99 S ATOM 0 H CYS A 28 -1.826 -2.401 2.789 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.247 -5.058 1.996 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.277 -3.529 1.487 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.282 -2.829 0.225 1.00 0.70 H new ATOM 406 N PHE A 29 0.539 -2.656 0.648 1.00 0.57 N ATOM 407 CA PHE A 29 1.725 -2.375 -0.152 1.00 0.80 C ATOM 408 C PHE A 29 2.946 -2.158 0.737 1.00 1.35 C ATOM 409 O PHE A 29 4.084 -2.314 0.294 1.00 2.07 O ATOM 410 CB PHE A 29 1.495 -1.146 -1.032 1.00 1.15 C ATOM 411 CG PHE A 29 1.073 -1.485 -2.434 1.00 1.54 C ATOM 412 CD1 PHE A 29 0.282 -2.594 -2.685 1.00 2.07 C ATOM 413 CD2 PHE A 29 1.471 -0.694 -3.501 1.00 1.95 C ATOM 414 CE1 PHE A 29 -0.106 -2.909 -3.973 1.00 2.69 C ATOM 415 CE2 PHE A 29 1.086 -1.005 -4.792 1.00 2.52 C ATOM 416 CZ PHE A 29 0.296 -2.114 -5.028 1.00 2.80 C ATOM 0 H PHE A 29 0.133 -1.837 1.101 1.00 0.57 H new ATOM 0 HA PHE A 29 1.913 -3.239 -0.789 1.00 0.80 H new ATOM 0 HB2 PHE A 29 0.732 -0.518 -0.573 1.00 1.15 H new ATOM 0 HB3 PHE A 29 2.412 -0.558 -1.069 1.00 1.15 H new ATOM 0 HD1 PHE A 29 -0.035 -3.220 -1.864 1.00 2.07 H new ATOM 0 HD2 PHE A 29 2.088 0.174 -3.322 1.00 1.95 H new ATOM 0 HE1 PHE A 29 -0.723 -3.776 -4.155 1.00 2.69 H new ATOM 0 HE2 PHE A 29 1.402 -0.382 -5.615 1.00 2.52 H new ATOM 0 HZ PHE A 29 -0.006 -2.358 -6.036 1.00 2.80 H new ATOM 426 N GLY A 30 2.702 -1.797 1.991 1.00 1.83 N ATOM 427 CA GLY A 30 3.790 -1.564 2.922 1.00 2.60 C ATOM 428 C GLY A 30 4.682 -0.415 2.496 1.00 3.07 C ATOM 429 O GLY A 30 5.170 -0.384 1.366 1.00 3.23 O ATOM 0 H GLY A 30 1.769 -1.661 2.380 1.00 1.83 H new ATOM 0 HA2 GLY A 30 3.380 -1.355 3.910 1.00 2.60 H new ATOM 0 HA3 GLY A 30 4.388 -2.471 3.011 1.00 2.60 H new ATOM 433 N ILE A 31 4.895 0.533 3.403 1.00 3.82 N ATOM 434 CA ILE A 31 5.733 1.690 3.116 1.00 4.58 C ATOM 435 C ILE A 31 7.204 1.294 3.031 1.00 5.10 C ATOM 436 O ILE A 31 8.004 1.653 3.895 1.00 5.86 O ATOM 437 CB ILE A 31 5.569 2.783 4.188 1.00 5.44 C ATOM 438 CG1 ILE A 31 4.095 2.947 4.560 1.00 5.76 C ATOM 439 CG2 ILE A 31 6.148 4.101 3.693 1.00 5.90 C ATOM 440 CD1 ILE A 31 3.783 2.556 5.988 1.00 6.75 C ATOM 0 H ILE A 31 4.499 0.522 4.343 1.00 3.82 H new ATOM 0 HA ILE A 31 5.408 2.085 2.153 1.00 4.58 H new ATOM 0 HB ILE A 31 6.116 2.481 5.081 1.00 5.44 H new ATOM 0 HG12 ILE A 31 3.803 3.986 4.405 1.00 5.76 H new ATOM 0 HG13 ILE A 31 3.489 2.341 3.886 1.00 5.76 H new ATOM 0 HG21 ILE A 31 6.025 4.864 4.462 1.00 5.90 H new ATOM 0 HG22 ILE A 31 7.208 3.974 3.475 1.00 5.90 H new ATOM 0 HG23 ILE A 31 5.626 4.410 2.788 1.00 5.90 H new ATOM 0 HD11 ILE A 31 2.720 2.698 6.180 1.00 6.75 H new ATOM 0 HD12 ILE A 31 4.043 1.509 6.144 1.00 6.75 H new ATOM 0 HD13 ILE A 31 4.362 3.179 6.670 1.00 6.75 H new ATOM 452 N LYS A 32 7.551 0.553 1.985 1.00 5.03 N ATOM 453 CA LYS A 32 8.925 0.108 1.787 1.00 5.84 C ATOM 454 C LYS A 32 9.067 -0.637 0.464 1.00 6.27 C ATOM 455 O LYS A 32 8.746 -1.822 0.370 1.00 6.84 O ATOM 456 CB LYS A 32 9.364 -0.791 2.944 1.00 6.18 C ATOM 457 CG LYS A 32 8.274 -1.731 3.431 1.00 6.74 C ATOM 458 CD LYS A 32 8.844 -2.850 4.289 1.00 7.41 C ATOM 459 CE LYS A 32 9.147 -2.370 5.700 1.00 8.08 C ATOM 460 NZ LYS A 32 10.223 -3.175 6.342 1.00 8.71 N ATOM 0 H LYS A 32 6.900 0.248 1.261 1.00 5.03 H new ATOM 0 HA LYS A 32 9.567 0.988 1.759 1.00 5.84 H new ATOM 0 HB2 LYS A 32 10.226 -1.379 2.629 1.00 6.18 H new ATOM 0 HB3 LYS A 32 9.691 -0.166 3.775 1.00 6.18 H new ATOM 0 HG2 LYS A 32 7.538 -1.169 4.006 1.00 6.74 H new ATOM 0 HG3 LYS A 32 7.751 -2.158 2.575 1.00 6.74 H new ATOM 0 HD2 LYS A 32 8.135 -3.677 4.329 1.00 7.41 H new ATOM 0 HD3 LYS A 32 9.755 -3.234 3.830 1.00 7.41 H new ATOM 0 HE2 LYS A 32 9.446 -1.322 5.671 1.00 8.08 H new ATOM 0 HE3 LYS A 32 8.242 -2.426 6.305 1.00 8.08 H new ATOM 0 HZ1 LYS A 32 10.399 -2.816 7.302 1.00 8.71 H new ATOM 0 HZ2 LYS A 32 9.928 -4.171 6.394 1.00 8.71 H new ATOM 0 HZ3 LYS A 32 11.094 -3.101 5.779 1.00 8.71 H new ATOM 474 N HIS A 33 9.545 0.067 -0.555 1.00 6.34 N ATOM 475 CA HIS A 33 9.728 -0.523 -1.875 1.00 7.06 C ATOM 476 C HIS A 33 11.084 -1.215 -1.984 1.00 7.27 C ATOM 477 O HIS A 33 11.904 -0.863 -2.832 1.00 7.87 O ATOM 478 CB HIS A 33 9.599 0.551 -2.957 1.00 7.69 C ATOM 479 CG HIS A 33 8.183 0.828 -3.357 1.00 8.14 C ATOM 480 ND1 HIS A 33 7.820 1.200 -4.635 1.00 8.85 N ATOM 481 CD2 HIS A 33 7.035 0.785 -2.640 1.00 8.27 C ATOM 482 CE1 HIS A 33 6.511 1.373 -4.687 1.00 9.33 C ATOM 483 NE2 HIS A 33 6.011 1.127 -3.490 1.00 9.02 N ATOM 0 H HIS A 33 9.813 1.049 -0.492 1.00 6.34 H new ATOM 0 HA HIS A 33 8.950 -1.272 -2.021 1.00 7.06 H new ATOM 0 HB2 HIS A 33 10.054 1.474 -2.598 1.00 7.69 H new ATOM 0 HB3 HIS A 33 10.162 0.239 -3.836 1.00 7.69 H new ATOM 0 HD2 HIS A 33 6.942 0.530 -1.595 1.00 8.27 H new ATOM 0 HE1 HIS A 33 5.946 1.666 -5.560 1.00 9.33 H new ATOM 0 HE2 HIS A 33 5.024 1.182 -3.237 1.00 9.02 H new ATOM 492 N HIS A 34 11.310 -2.201 -1.124 1.00 7.06 N ATOM 493 CA HIS A 34 12.564 -2.946 -1.125 1.00 7.55 C ATOM 494 C HIS A 34 12.594 -3.957 -2.267 1.00 8.06 C ATOM 495 O HIS A 34 12.472 -5.162 -2.044 1.00 8.01 O ATOM 496 CB HIS A 34 12.756 -3.665 0.212 1.00 7.41 C ATOM 497 CG HIS A 34 13.066 -2.744 1.350 1.00 7.42 C ATOM 498 ND1 HIS A 34 13.986 -1.721 1.262 1.00 7.57 N ATOM 499 CD2 HIS A 34 12.573 -2.695 2.610 1.00 7.64 C ATOM 500 CE1 HIS A 34 14.045 -1.082 2.417 1.00 7.85 C ATOM 501 NE2 HIS A 34 13.197 -1.653 3.251 1.00 7.90 N ATOM 0 H HIS A 34 10.641 -2.504 -0.416 1.00 7.06 H new ATOM 0 HA HIS A 34 13.379 -2.237 -1.269 1.00 7.55 H new ATOM 0 HB2 HIS A 34 11.851 -4.226 0.446 1.00 7.41 H new ATOM 0 HB3 HIS A 34 13.564 -4.390 0.112 1.00 7.41 H new ATOM 0 HD2 HIS A 34 11.828 -3.353 3.032 1.00 7.64 H new ATOM 0 HE1 HIS A 34 14.679 -0.237 2.640 1.00 7.85 H new ATOM 0 HE2 HIS A 34 13.032 -1.367 4.216 1.00 7.90 H new ATOM 510 N SER A 35 12.756 -3.460 -3.488 1.00 8.79 N ATOM 511 CA SER A 35 12.799 -4.322 -4.663 1.00 9.54 C ATOM 512 C SER A 35 14.064 -5.175 -4.670 1.00 10.19 C ATOM 513 O SER A 35 15.078 -4.795 -5.255 1.00 10.62 O ATOM 514 CB SER A 35 12.728 -3.483 -5.941 1.00 10.04 C ATOM 515 OG SER A 35 11.384 -3.258 -6.329 1.00 10.36 O ATOM 0 H SER A 35 12.860 -2.466 -3.690 1.00 8.79 H new ATOM 0 HA SER A 35 11.936 -4.987 -4.624 1.00 9.54 H new ATOM 0 HB2 SER A 35 13.228 -2.528 -5.781 1.00 10.04 H new ATOM 0 HB3 SER A 35 13.261 -3.992 -6.744 1.00 10.04 H new ATOM 0 HG SER A 35 11.366 -2.719 -7.147 1.00 10.36 H new ATOM 521 N SER A 36 13.994 -6.330 -4.017 1.00 10.46 N ATOM 522 CA SER A 36 15.132 -7.239 -3.949 1.00 11.28 C ATOM 523 C SER A 36 14.677 -8.653 -3.603 1.00 11.90 C ATOM 524 O SER A 36 14.301 -8.934 -2.465 1.00 12.39 O ATOM 525 CB SER A 36 16.142 -6.748 -2.911 1.00 11.63 C ATOM 526 OG SER A 36 16.963 -5.722 -3.444 1.00 11.75 O ATOM 0 H SER A 36 13.162 -6.659 -3.528 1.00 10.46 H new ATOM 0 HA SER A 36 15.609 -7.259 -4.929 1.00 11.28 H new ATOM 0 HB2 SER A 36 15.614 -6.376 -2.033 1.00 11.63 H new ATOM 0 HB3 SER A 36 16.763 -7.581 -2.581 1.00 11.63 H new ATOM 0 HG SER A 36 16.496 -5.281 -4.184 1.00 11.75 H new ATOM 532 N GLY A 37 14.714 -9.538 -4.593 1.00 12.07 N ATOM 533 CA GLY A 37 14.302 -10.912 -4.374 1.00 12.84 C ATOM 534 C GLY A 37 15.453 -11.890 -4.502 1.00 13.27 C ATOM 535 O GLY A 37 15.685 -12.708 -3.611 1.00 13.38 O ATOM 0 H GLY A 37 15.022 -9.329 -5.543 1.00 12.07 H new ATOM 0 HA2 GLY A 37 13.862 -11.002 -3.381 1.00 12.84 H new ATOM 0 HA3 GLY A 37 13.525 -11.174 -5.092 1.00 12.84 H new ATOM 539 N SER A 38 16.178 -11.805 -5.613 1.00 13.68 N ATOM 540 CA SER A 38 17.311 -12.690 -5.855 1.00 14.29 C ATOM 541 C SER A 38 18.228 -12.118 -6.931 1.00 14.83 C ATOM 542 O SER A 38 19.289 -11.570 -6.631 1.00 15.12 O ATOM 543 CB SER A 38 16.821 -14.079 -6.271 1.00 14.70 C ATOM 544 OG SER A 38 16.142 -14.028 -7.514 1.00 14.95 O ATOM 0 H SER A 38 16.001 -11.133 -6.359 1.00 13.68 H new ATOM 0 HA SER A 38 17.878 -12.775 -4.928 1.00 14.29 H new ATOM 0 HB2 SER A 38 17.668 -14.761 -6.343 1.00 14.70 H new ATOM 0 HB3 SER A 38 16.156 -14.478 -5.505 1.00 14.70 H new ATOM 0 HG SER A 38 15.840 -14.928 -7.759 1.00 14.95 H new ATOM 550 N SER A 39 17.810 -12.248 -8.187 1.00 15.11 N ATOM 551 CA SER A 39 18.594 -11.744 -9.309 1.00 15.78 C ATOM 552 C SER A 39 17.800 -11.828 -10.609 1.00 16.45 C ATOM 553 O SER A 39 18.218 -12.486 -11.561 1.00 17.13 O ATOM 554 CB SER A 39 19.897 -12.534 -9.442 1.00 15.99 C ATOM 555 OG SER A 39 19.726 -13.875 -9.017 1.00 16.04 O ATOM 0 H SER A 39 16.934 -12.698 -8.453 1.00 15.11 H new ATOM 0 HA SER A 39 18.829 -10.697 -9.115 1.00 15.78 H new ATOM 0 HB2 SER A 39 20.231 -12.518 -10.479 1.00 15.99 H new ATOM 0 HB3 SER A 39 20.677 -12.058 -8.848 1.00 15.99 H new ATOM 0 HG SER A 39 20.573 -14.359 -9.113 1.00 16.04 H new ATOM 561 N SER A 40 16.655 -11.155 -10.641 1.00 16.39 N ATOM 562 CA SER A 40 15.802 -11.151 -11.824 1.00 17.15 C ATOM 563 C SER A 40 14.744 -10.058 -11.726 1.00 17.58 C ATOM 564 O SER A 40 13.638 -10.291 -11.238 1.00 18.09 O ATOM 565 CB SER A 40 15.129 -12.513 -11.997 1.00 17.23 C ATOM 566 OG SER A 40 14.290 -12.527 -13.140 1.00 16.99 O ATOM 0 H SER A 40 16.296 -10.605 -9.861 1.00 16.39 H new ATOM 0 HA SER A 40 16.428 -10.950 -12.693 1.00 17.15 H new ATOM 0 HB2 SER A 40 15.889 -13.288 -12.091 1.00 17.23 H new ATOM 0 HB3 SER A 40 14.542 -12.748 -11.109 1.00 17.23 H new ATOM 0 HG SER A 40 13.873 -13.409 -13.229 1.00 16.99 H new ATOM 572 N TYR A 41 15.091 -8.864 -12.194 1.00 17.50 N ATOM 573 CA TYR A 41 14.171 -7.733 -12.157 1.00 18.04 C ATOM 574 C TYR A 41 14.209 -6.957 -13.470 1.00 18.43 C ATOM 575 O TYR A 41 15.043 -7.222 -14.335 1.00 18.38 O ATOM 576 CB TYR A 41 14.519 -6.804 -10.993 1.00 17.93 C ATOM 577 CG TYR A 41 13.442 -6.727 -9.935 1.00 18.01 C ATOM 578 CD1 TYR A 41 12.960 -7.878 -9.322 1.00 17.81 C ATOM 579 CD2 TYR A 41 12.905 -5.505 -9.550 1.00 18.43 C ATOM 580 CE1 TYR A 41 11.975 -7.811 -8.354 1.00 18.05 C ATOM 581 CE2 TYR A 41 11.920 -5.431 -8.584 1.00 18.66 C ATOM 582 CZ TYR A 41 11.459 -6.587 -7.989 1.00 18.48 C ATOM 583 OH TYR A 41 10.478 -6.516 -7.027 1.00 18.86 O ATOM 0 H TYR A 41 16.002 -8.654 -12.603 1.00 17.50 H new ATOM 0 HA TYR A 41 13.163 -8.122 -12.014 1.00 18.04 H new ATOM 0 HB2 TYR A 41 15.446 -7.145 -10.532 1.00 17.93 H new ATOM 0 HB3 TYR A 41 14.706 -5.803 -11.382 1.00 17.93 H new ATOM 0 HD1 TYR A 41 13.361 -8.840 -9.606 1.00 17.81 H new ATOM 0 HD2 TYR A 41 13.263 -4.598 -10.014 1.00 18.43 H new ATOM 0 HE1 TYR A 41 11.612 -8.714 -7.886 1.00 18.05 H new ATOM 0 HE2 TYR A 41 11.513 -4.473 -8.296 1.00 18.66 H new ATOM 0 HH TYR A 41 10.225 -5.580 -6.886 1.00 18.86 H new ATOM 593 N HIS A 42 13.299 -5.998 -13.610 1.00 18.95 N ATOM 594 CA HIS A 42 13.229 -5.183 -14.817 1.00 19.51 C ATOM 595 C HIS A 42 13.074 -3.706 -14.466 1.00 19.81 C ATOM 596 O HIS A 42 12.344 -3.351 -13.541 1.00 19.95 O ATOM 597 CB HIS A 42 12.060 -5.634 -15.695 1.00 19.72 C ATOM 598 CG HIS A 42 10.728 -5.518 -15.024 1.00 19.88 C ATOM 599 ND1 HIS A 42 10.097 -6.580 -14.413 1.00 20.27 N ATOM 600 CD2 HIS A 42 9.905 -4.453 -14.868 1.00 19.85 C ATOM 601 CE1 HIS A 42 8.943 -6.176 -13.911 1.00 20.46 C ATOM 602 NE2 HIS A 42 8.804 -4.890 -14.173 1.00 20.21 N ATOM 0 H HIS A 42 12.601 -5.767 -12.903 1.00 18.95 H new ATOM 0 HA HIS A 42 14.160 -5.313 -15.368 1.00 19.51 H new ATOM 0 HB2 HIS A 42 12.051 -5.038 -16.608 1.00 19.72 H new ATOM 0 HB3 HIS A 42 12.219 -6.671 -15.993 1.00 19.72 H new ATOM 0 HD2 HIS A 42 10.082 -3.449 -15.224 1.00 19.85 H new ATOM 0 HE1 HIS A 42 8.235 -6.793 -13.378 1.00 20.46 H new ATOM 0 HE2 HIS A 42 8.007 -4.313 -13.903 1.00 20.21 H new ATOM 611 N CYS A 43 13.763 -2.850 -15.213 1.00 20.02 N ATOM 612 CA CYS A 43 13.701 -1.412 -14.982 1.00 20.46 C ATOM 613 C CYS A 43 12.580 -0.778 -15.798 1.00 20.82 C ATOM 614 O CYS A 43 11.850 0.082 -15.306 1.00 21.10 O ATOM 615 CB CYS A 43 15.038 -0.758 -15.336 1.00 20.77 C ATOM 616 SG CYS A 43 15.675 0.348 -14.063 1.00 20.91 S ATOM 0 H CYS A 43 14.371 -3.127 -15.984 1.00 20.02 H new ATOM 0 HA CYS A 43 13.494 -1.248 -13.924 1.00 20.46 H new ATOM 0 HB2 CYS A 43 15.774 -1.540 -15.525 1.00 20.77 H new ATOM 0 HB3 CYS A 43 14.922 -0.198 -16.264 1.00 20.77 H new TER 621 CYS A 43 HETATM 622 C1 NAG A 44 -6.950 7.247 -1.091 1.00 4.57 C HETATM 623 C2 NAG A 44 -5.598 7.863 -1.437 1.00 5.57 C HETATM 624 C3 NAG A 44 -5.560 8.261 -2.911 1.00 6.32 C HETATM 625 C4 NAG A 44 -6.185 7.182 -3.786 1.00 6.42 C HETATM 626 C5 NAG A 44 -6.662 5.875 -3.151 1.00 5.83 C HETATM 627 C6 NAG A 44 -6.512 4.510 -3.783 1.00 6.33 C HETATM 628 C7 NAG A 44 -4.314 9.070 0.209 1.00 6.82 C HETATM 629 C8 NAG A 44 -4.128 10.328 1.041 1.00 7.69 C HETATM 630 N2 NAG A 44 -5.361 9.029 -0.609 1.00 6.12 N HETATM 631 O3 NAG A 44 -4.211 8.454 -3.308 1.00 6.77 O HETATM 632 O4 NAG A 44 -6.519 7.436 -5.139 1.00 6.95 O HETATM 633 O5 NAG A 44 -7.063 5.881 -1.699 1.00 4.92 O HETATM 634 O6 NAG A 44 -5.642 4.553 -4.905 1.00 6.78 O HETATM 635 O7 NAG A 44 -3.511 8.144 0.311 1.00 7.06 O HETATM 0 HO6 NAG A 44 -5.563 3.656 -5.292 1.00 6.78 H new HETATM 0 HO4 NAG A 44 -6.369 6.626 -5.671 1.00 6.95 H new HETATM 0 HO3 NAG A 44 -4.182 8.708 -4.254 1.00 6.77 H new HETATM 0 HN2 NAG A 44 -6.001 9.822 -0.654 1.00 6.12 H new HETATM 0 H83 NAG A 44 -4.013 11.187 0.380 1.00 7.69 H new HETATM 0 H82 NAG A 44 -5.000 10.475 1.679 1.00 7.69 H new HETATM 0 H81 NAG A 44 -3.238 10.226 1.661 1.00 7.69 H new HETATM 0 H62 NAG A 44 -6.124 3.807 -3.046 1.00 6.33 H new HETATM 0 H61 NAG A 44 -7.490 4.141 -4.092 1.00 6.33 H new HETATM 0 H3 NAG A 44 -6.130 9.182 -3.034 1.00 6.32 H new HETATM 0 H2 NAG A 44 -4.818 7.124 -1.250 1.00 5.57 H new HETATM 650 C1 NAG A 45 17.196 -0.449 -13.512 1.00 21.52 C HETATM 651 C2 NAG A 45 17.932 0.203 -12.346 1.00 21.83 C HETATM 652 C3 NAG A 45 19.147 -0.636 -11.959 1.00 22.45 C HETATM 653 C4 NAG A 45 18.735 -2.062 -11.610 1.00 22.86 C HETATM 654 C5 NAG A 45 17.971 -2.693 -12.772 1.00 22.57 C HETATM 655 C6 NAG A 45 17.450 -4.080 -12.450 1.00 23.05 C HETATM 656 C7 NAG A 45 17.915 2.594 -12.035 1.00 21.59 C HETATM 657 C8 NAG A 45 18.401 3.963 -12.480 1.00 21.51 C HETATM 658 N2 NAG A 45 18.357 1.539 -12.714 1.00 21.61 N HETATM 659 O3 NAG A 45 19.782 -0.049 -10.833 1.00 22.79 O HETATM 660 O4 NAG A 45 19.891 -2.837 -11.326 1.00 23.54 O HETATM 661 O5 NAG A 45 16.791 -1.845 -13.145 1.00 21.93 O HETATM 662 O6 NAG A 45 17.774 -5.003 -13.480 1.00 23.26 O HETATM 663 O7 NAG A 45 17.144 2.498 -11.081 1.00 21.74 O HETATM 0 HO6 NAG A 45 17.428 -5.889 -13.246 1.00 23.26 H new HETATM 0 HO4 NAG A 45 19.665 -3.535 -10.676 1.00 23.54 H new HETATM 0 HO3 NAG A 45 20.355 -0.714 -10.397 1.00 22.79 H new HETATM 0 HN2 NAG A 45 18.998 1.671 -13.497 1.00 21.61 H new HETATM 0 H83 NAG A 45 19.488 4.005 -12.406 1.00 21.51 H new HETATM 0 H82 NAG A 45 18.101 4.137 -13.513 1.00 21.51 H new HETATM 0 H81 NAG A 45 17.963 4.730 -11.841 1.00 21.51 H new HETATM 0 H62 NAG A 45 17.875 -4.421 -11.506 1.00 23.05 H new HETATM 0 H61 NAG A 45 16.369 -4.043 -12.318 1.00 23.05 H new HETATM 0 H5 NAG A 45 18.685 -2.765 -13.593 1.00 22.57 H new HETATM 0 H4 NAG A 45 18.087 -2.036 -10.734 1.00 22.86 H new HETATM 0 H3 NAG A 45 19.830 -0.667 -12.808 1.00 22.45 H new HETATM 0 H2 NAG A 45 17.256 0.265 -11.493 1.00 21.83 H new