USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 1.97 K(o=2.9,f=-6.3!) USER MOD Set 1.2: A 31 GLN : amide:sc= 0.975 K(o=2.9,f=-7) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -148:sc= 0.402 USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0254) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 169:sc= -0.0104 (180deg=-0.138) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0627 USER MOD Single : A 35 TYR OH : rot -14:sc= 0.613 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 1.59 K(o=1.6,f=-7!) USER MOD Single : A 44 ASN : amide:sc= 0.146 K(o=0.15,f=-2.8!) USER MOD Single : A 46 LYS NZ :NH3+ 159:sc= -0.794 (180deg=-1.81) USER MOD Single : A 47 SER OG : rot -99:sc= 1.98 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 76:sc= 0.00236 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.523 5.528 10.456 1.00 1.03 N ATOM 26 CA PRO A 2 -8.088 6.152 9.278 1.00 0.87 C ATOM 27 C PRO A 2 -8.694 5.080 8.378 1.00 0.72 C ATOM 28 O PRO A 2 -8.105 4.014 8.216 1.00 0.79 O ATOM 29 CB PRO A 2 -6.942 6.876 8.577 1.00 0.82 C ATOM 30 CG PRO A 2 -5.650 6.348 9.209 1.00 0.97 C ATOM 31 CD PRO A 2 -6.076 5.657 10.508 1.00 1.10 C ATOM 0 HA PRO A 2 -8.882 6.856 9.530 1.00 0.87 H new ATOM 0 HB2 PRO A 2 -6.958 6.682 7.504 1.00 0.82 H new ATOM 0 HB3 PRO A 2 -7.026 7.955 8.707 1.00 0.82 H new ATOM 0 HG2 PRO A 2 -5.145 5.650 8.542 1.00 0.97 H new ATOM 0 HG3 PRO A 2 -4.951 7.160 9.409 1.00 0.97 H new ATOM 0 HD2 PRO A 2 -5.603 4.679 10.600 1.00 1.10 H new ATOM 0 HD3 PRO A 2 -5.770 6.241 11.376 1.00 1.10 H new ATOM 39 N ASP A 3 -9.845 5.376 7.769 1.00 0.75 N ATOM 40 CA ASP A 3 -10.488 4.495 6.803 1.00 0.64 C ATOM 41 C ASP A 3 -9.520 4.084 5.695 1.00 0.48 C ATOM 42 O ASP A 3 -9.526 2.940 5.244 1.00 0.41 O ATOM 43 CB ASP A 3 -11.713 5.208 6.225 1.00 0.78 C ATOM 44 CG ASP A 3 -12.292 4.426 5.056 1.00 2.42 C ATOM 45 OD1 ASP A 3 -13.048 3.473 5.335 1.00 3.46 O ATOM 46 OD2 ASP A 3 -11.953 4.803 3.915 1.00 3.59 O ATOM 0 H ASP A 3 -10.357 6.242 7.937 1.00 0.75 H new ATOM 0 HA ASP A 3 -10.802 3.580 7.305 1.00 0.64 H new ATOM 0 HB2 ASP A 3 -12.470 5.326 7.000 1.00 0.78 H new ATOM 0 HB3 ASP A 3 -11.435 6.209 5.896 1.00 0.78 H new ATOM 51 N PHE A 4 -8.619 4.990 5.301 1.00 0.50 N ATOM 52 CA PHE A 4 -7.694 4.660 4.233 1.00 0.50 C ATOM 53 C PHE A 4 -6.766 3.521 4.644 1.00 0.53 C ATOM 54 O PHE A 4 -6.228 2.830 3.789 1.00 0.62 O ATOM 55 CB PHE A 4 -6.908 5.872 3.740 1.00 0.58 C ATOM 56 CG PHE A 4 -5.779 6.331 4.634 1.00 0.64 C ATOM 57 CD1 PHE A 4 -4.571 5.607 4.671 1.00 0.73 C ATOM 58 CD2 PHE A 4 -5.885 7.533 5.354 1.00 0.71 C ATOM 59 CE1 PHE A 4 -3.582 5.939 5.610 1.00 0.89 C ATOM 60 CE2 PHE A 4 -4.865 7.905 6.249 1.00 0.87 C ATOM 61 CZ PHE A 4 -3.755 7.063 6.435 1.00 0.96 C ATOM 0 H PHE A 4 -8.517 5.925 5.695 1.00 0.50 H new ATOM 0 HA PHE A 4 -8.294 4.320 3.389 1.00 0.50 H new ATOM 0 HB2 PHE A 4 -6.497 5.640 2.757 1.00 0.58 H new ATOM 0 HB3 PHE A 4 -7.602 6.702 3.607 1.00 0.58 H new ATOM 0 HD1 PHE A 4 -4.406 4.796 3.977 1.00 0.73 H new ATOM 0 HD2 PHE A 4 -6.747 8.170 5.221 1.00 0.71 H new ATOM 0 HE1 PHE A 4 -2.692 5.333 5.698 1.00 0.89 H new ATOM 0 HE2 PHE A 4 -4.935 8.836 6.792 1.00 0.87 H new ATOM 0 HZ PHE A 4 -3.036 7.280 7.211 1.00 0.96 H new ATOM 71 N CYS A 5 -6.586 3.285 5.946 1.00 0.58 N ATOM 72 CA CYS A 5 -5.800 2.153 6.405 1.00 0.71 C ATOM 73 C CYS A 5 -6.366 0.830 5.873 1.00 0.61 C ATOM 74 O CYS A 5 -5.662 -0.173 5.830 1.00 0.79 O ATOM 75 CB CYS A 5 -5.711 2.169 7.936 1.00 0.91 C ATOM 76 SG CYS A 5 -4.475 1.037 8.592 1.00 1.58 S ATOM 0 H CYS A 5 -6.974 3.863 6.692 1.00 0.58 H new ATOM 0 HA CYS A 5 -4.789 2.239 6.007 1.00 0.71 H new ATOM 0 HB2 CYS A 5 -5.479 3.181 8.269 1.00 0.91 H new ATOM 0 HB3 CYS A 5 -6.685 1.912 8.352 1.00 0.91 H new ATOM 81 N LEU A 6 -7.638 0.828 5.454 1.00 0.47 N ATOM 82 CA LEU A 6 -8.316 -0.326 4.896 1.00 0.46 C ATOM 83 C LEU A 6 -8.419 -0.259 3.358 1.00 0.48 C ATOM 84 O LEU A 6 -8.980 -1.180 2.767 1.00 0.61 O ATOM 85 CB LEU A 6 -9.700 -0.456 5.567 1.00 0.45 C ATOM 86 CG LEU A 6 -9.647 -0.351 7.113 1.00 0.49 C ATOM 87 CD1 LEU A 6 -10.134 1.002 7.633 1.00 0.53 C ATOM 88 CD2 LEU A 6 -10.481 -1.437 7.801 1.00 0.57 C ATOM 0 H LEU A 6 -8.231 1.657 5.499 1.00 0.47 H new ATOM 0 HA LEU A 6 -7.729 -1.220 5.106 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -10.358 0.322 5.180 1.00 0.45 H new ATOM 0 HB3 LEU A 6 -10.141 -1.413 5.290 1.00 0.45 H new ATOM 0 HG LEU A 6 -8.592 -0.478 7.358 1.00 0.49 H new ATOM 0 HD11 LEU A 6 -10.074 1.017 8.721 1.00 0.53 H new ATOM 0 HD12 LEU A 6 -9.508 1.795 7.224 1.00 0.53 H new ATOM 0 HD13 LEU A 6 -11.167 1.160 7.325 1.00 0.53 H new ATOM 0 HD21 LEU A 6 -10.411 -1.319 8.882 1.00 0.57 H new ATOM 0 HD22 LEU A 6 -11.523 -1.346 7.493 1.00 0.57 H new ATOM 0 HD23 LEU A 6 -10.104 -2.420 7.518 1.00 0.57 H new ATOM 100 N GLU A 7 -7.910 0.788 2.682 1.00 0.49 N ATOM 101 CA GLU A 7 -8.105 0.935 1.242 1.00 0.55 C ATOM 102 C GLU A 7 -7.265 -0.085 0.457 1.00 0.56 C ATOM 103 O GLU A 7 -6.131 -0.363 0.851 1.00 0.73 O ATOM 104 CB GLU A 7 -7.858 2.386 0.795 1.00 0.80 C ATOM 105 CG GLU A 7 -6.395 2.820 0.636 1.00 1.23 C ATOM 106 CD GLU A 7 -6.200 4.335 0.515 1.00 1.81 C ATOM 107 OE1 GLU A 7 -7.214 5.070 0.489 1.00 2.44 O ATOM 108 OE2 GLU A 7 -5.028 4.778 0.475 1.00 2.96 O ATOM 0 H GLU A 7 -7.366 1.535 3.113 1.00 0.49 H new ATOM 0 HA GLU A 7 -9.147 0.713 1.013 1.00 0.55 H new ATOM 0 HB2 GLU A 7 -8.363 2.539 -0.159 1.00 0.80 H new ATOM 0 HB3 GLU A 7 -8.333 3.050 1.517 1.00 0.80 H new ATOM 0 HG2 GLU A 7 -5.825 2.459 1.492 1.00 1.23 H new ATOM 0 HG3 GLU A 7 -5.979 2.339 -0.249 1.00 1.23 H new ATOM 115 N PRO A 8 -7.800 -0.666 -0.630 1.00 0.55 N ATOM 116 CA PRO A 8 -7.144 -1.746 -1.350 1.00 0.58 C ATOM 117 C PRO A 8 -5.920 -1.266 -2.147 1.00 0.52 C ATOM 118 O PRO A 8 -5.772 -0.071 -2.413 1.00 0.58 O ATOM 119 CB PRO A 8 -8.228 -2.339 -2.260 1.00 0.64 C ATOM 120 CG PRO A 8 -9.181 -1.171 -2.494 1.00 0.66 C ATOM 121 CD PRO A 8 -9.133 -0.428 -1.161 1.00 0.66 C ATOM 0 HA PRO A 8 -6.741 -2.491 -0.663 1.00 0.58 H new ATOM 0 HB2 PRO A 8 -7.808 -2.707 -3.196 1.00 0.64 H new ATOM 0 HB3 PRO A 8 -8.734 -3.180 -1.785 1.00 0.64 H new ATOM 0 HG2 PRO A 8 -8.854 -0.541 -3.321 1.00 0.66 H new ATOM 0 HG3 PRO A 8 -10.189 -1.512 -2.732 1.00 0.66 H new ATOM 0 HD2 PRO A 8 -9.316 0.638 -1.299 1.00 0.66 H new ATOM 0 HD3 PRO A 8 -9.899 -0.797 -0.479 1.00 0.66 H new ATOM 129 N PRO A 9 -5.043 -2.202 -2.546 1.00 0.47 N ATOM 130 CA PRO A 9 -3.818 -1.899 -3.255 1.00 0.47 C ATOM 131 C PRO A 9 -4.143 -1.414 -4.675 1.00 0.52 C ATOM 132 O PRO A 9 -4.123 -2.177 -5.639 1.00 0.64 O ATOM 133 CB PRO A 9 -2.988 -3.190 -3.204 1.00 0.46 C ATOM 134 CG PRO A 9 -4.031 -4.297 -3.086 1.00 0.45 C ATOM 135 CD PRO A 9 -5.148 -3.631 -2.288 1.00 0.47 C ATOM 0 HA PRO A 9 -3.245 -1.086 -2.810 1.00 0.47 H new ATOM 0 HB2 PRO A 9 -2.380 -3.309 -4.101 1.00 0.46 H new ATOM 0 HB3 PRO A 9 -2.306 -3.192 -2.354 1.00 0.46 H new ATOM 0 HG2 PRO A 9 -4.377 -4.631 -4.064 1.00 0.45 H new ATOM 0 HG3 PRO A 9 -3.634 -5.172 -2.572 1.00 0.45 H new ATOM 0 HD2 PRO A 9 -6.123 -4.010 -2.594 1.00 0.47 H new ATOM 0 HD3 PRO A 9 -5.044 -3.842 -1.224 1.00 0.47 H new ATOM 143 N TYR A 10 -4.332 -0.101 -4.811 1.00 0.60 N ATOM 144 CA TYR A 10 -4.596 0.564 -6.078 1.00 0.68 C ATOM 145 C TYR A 10 -3.301 0.844 -6.856 1.00 0.76 C ATOM 146 O TYR A 10 -2.522 1.737 -6.527 1.00 0.86 O ATOM 147 CB TYR A 10 -5.348 1.858 -5.799 1.00 0.76 C ATOM 148 CG TYR A 10 -5.857 2.594 -7.024 1.00 1.07 C ATOM 149 CD1 TYR A 10 -5.034 3.523 -7.691 1.00 1.03 C ATOM 150 CD2 TYR A 10 -7.189 2.420 -7.437 1.00 1.79 C ATOM 151 CE1 TYR A 10 -5.537 4.255 -8.781 1.00 1.54 C ATOM 152 CE2 TYR A 10 -7.706 3.191 -8.491 1.00 2.33 C ATOM 153 CZ TYR A 10 -6.876 4.092 -9.178 1.00 2.16 C ATOM 154 OH TYR A 10 -7.395 4.853 -10.182 1.00 2.72 O ATOM 0 H TYR A 10 -4.304 0.542 -4.020 1.00 0.60 H new ATOM 0 HA TYR A 10 -5.201 -0.092 -6.703 1.00 0.68 H new ATOM 0 HB2 TYR A 10 -6.197 1.633 -5.153 1.00 0.76 H new ATOM 0 HB3 TYR A 10 -4.692 2.526 -5.242 1.00 0.76 H new ATOM 0 HD1 TYR A 10 -4.015 3.673 -7.365 1.00 1.03 H new ATOM 0 HD2 TYR A 10 -7.816 1.692 -6.943 1.00 1.79 H new ATOM 0 HE1 TYR A 10 -4.895 4.942 -9.313 1.00 1.54 H new ATOM 0 HE2 TYR A 10 -8.744 3.091 -8.774 1.00 2.33 H new ATOM 0 HH TYR A 10 -8.333 4.608 -10.327 1.00 2.72 H new ATOM 164 N THR A 11 -3.090 0.035 -7.908 1.00 0.72 N ATOM 165 CA THR A 11 -1.945 0.128 -8.811 1.00 0.69 C ATOM 166 C THR A 11 -2.211 1.132 -9.928 1.00 0.71 C ATOM 167 O THR A 11 -1.276 1.736 -10.450 1.00 0.95 O ATOM 168 CB THR A 11 -1.566 -1.285 -9.306 1.00 0.85 C ATOM 169 OG1 THR A 11 -0.752 -1.806 -8.275 1.00 1.34 O ATOM 170 CG2 THR A 11 -0.787 -1.404 -10.622 1.00 0.74 C ATOM 0 H THR A 11 -3.731 -0.719 -8.155 1.00 0.72 H new ATOM 0 HA THR A 11 -1.076 0.518 -8.281 1.00 0.69 H new ATOM 0 HB THR A 11 -2.499 -1.806 -9.520 1.00 0.85 H new ATOM 0 HG1 THR A 11 -0.084 -2.411 -8.660 1.00 1.34 H new ATOM 0 HG21 THR A 11 -0.595 -2.455 -10.837 1.00 0.74 H new ATOM 0 HG22 THR A 11 -1.372 -0.969 -11.432 1.00 0.74 H new ATOM 0 HG23 THR A 11 0.161 -0.873 -10.533 1.00 0.74 H new ATOM 178 N GLY A 12 -3.477 1.310 -10.304 1.00 0.84 N ATOM 179 CA GLY A 12 -3.802 2.083 -11.495 1.00 1.25 C ATOM 180 C GLY A 12 -3.202 1.401 -12.735 1.00 1.15 C ATOM 181 O GLY A 12 -2.905 0.211 -12.690 1.00 1.41 O ATOM 0 H GLY A 12 -4.283 0.933 -9.806 1.00 0.84 H new ATOM 0 HA2 GLY A 12 -4.883 2.167 -11.602 1.00 1.25 H new ATOM 0 HA3 GLY A 12 -3.411 3.096 -11.401 1.00 1.25 H new ATOM 185 N PRO A 13 -3.043 2.115 -13.858 1.00 1.27 N ATOM 186 CA PRO A 13 -2.515 1.533 -15.083 1.00 1.67 C ATOM 187 C PRO A 13 -0.984 1.656 -15.122 1.00 1.83 C ATOM 188 O PRO A 13 -0.246 0.663 -15.120 1.00 3.67 O ATOM 189 CB PRO A 13 -3.204 2.330 -16.198 1.00 2.08 C ATOM 190 CG PRO A 13 -3.548 3.694 -15.581 1.00 1.99 C ATOM 191 CD PRO A 13 -3.544 3.463 -14.065 1.00 1.50 C ATOM 0 HA PRO A 13 -2.712 0.465 -15.179 1.00 1.67 H new ATOM 0 HB2 PRO A 13 -2.548 2.445 -17.061 1.00 2.08 H new ATOM 0 HB3 PRO A 13 -4.102 1.820 -16.546 1.00 2.08 H new ATOM 0 HG2 PRO A 13 -2.817 4.451 -15.866 1.00 1.99 H new ATOM 0 HG3 PRO A 13 -4.521 4.047 -15.923 1.00 1.99 H new ATOM 0 HD2 PRO A 13 -2.911 4.194 -13.562 1.00 1.50 H new ATOM 0 HD3 PRO A 13 -4.547 3.572 -13.653 1.00 1.50 H new ATOM 199 N CYS A 14 -0.533 2.914 -15.161 1.00 0.70 N ATOM 200 CA CYS A 14 0.835 3.384 -15.315 1.00 0.62 C ATOM 201 C CYS A 14 1.582 2.622 -16.420 1.00 1.39 C ATOM 202 O CYS A 14 0.960 2.026 -17.299 1.00 2.76 O ATOM 203 CB CYS A 14 1.532 3.345 -13.950 1.00 0.78 C ATOM 204 SG CYS A 14 0.595 4.026 -12.552 1.00 2.09 S ATOM 0 H CYS A 14 -1.182 3.696 -15.077 1.00 0.70 H new ATOM 0 HA CYS A 14 0.834 4.420 -15.655 1.00 0.62 H new ATOM 0 HB2 CYS A 14 1.782 2.309 -13.723 1.00 0.78 H new ATOM 0 HB3 CYS A 14 2.473 3.890 -14.030 1.00 0.78 H new ATOM 209 N LYS A 15 2.918 2.654 -16.407 1.00 1.24 N ATOM 210 CA LYS A 15 3.759 1.821 -17.262 1.00 1.75 C ATOM 211 C LYS A 15 4.980 1.328 -16.475 1.00 1.54 C ATOM 212 O LYS A 15 6.056 1.168 -17.045 1.00 2.12 O ATOM 213 CB LYS A 15 4.191 2.604 -18.515 1.00 2.51 C ATOM 214 CG LYS A 15 3.074 2.869 -19.529 1.00 3.23 C ATOM 215 CD LYS A 15 2.546 1.555 -20.134 1.00 2.49 C ATOM 216 CE LYS A 15 2.019 1.729 -21.565 1.00 3.33 C ATOM 217 NZ LYS A 15 0.962 2.755 -21.658 1.00 4.73 N ATOM 0 H LYS A 15 3.450 3.269 -15.792 1.00 1.24 H new ATOM 0 HA LYS A 15 3.186 0.953 -17.588 1.00 1.75 H new ATOM 0 HB2 LYS A 15 4.611 3.560 -18.201 1.00 2.51 H new ATOM 0 HB3 LYS A 15 4.989 2.053 -19.012 1.00 2.51 H new ATOM 0 HG2 LYS A 15 2.257 3.402 -19.043 1.00 3.23 H new ATOM 0 HG3 LYS A 15 3.447 3.514 -20.324 1.00 3.23 H new ATOM 0 HD2 LYS A 15 3.345 0.813 -20.133 1.00 2.49 H new ATOM 0 HD3 LYS A 15 1.748 1.164 -19.503 1.00 2.49 H new ATOM 0 HE2 LYS A 15 2.845 2.002 -22.222 1.00 3.33 H new ATOM 0 HE3 LYS A 15 1.629 0.776 -21.923 1.00 3.33 H new ATOM 0 HZ1 LYS A 15 0.581 2.775 -22.626 1.00 4.73 H new ATOM 0 HZ2 LYS A 15 0.198 2.528 -20.990 1.00 4.73 H new ATOM 0 HZ3 LYS A 15 1.361 3.687 -21.424 1.00 4.73 H new ATOM 231 N ALA A 16 4.828 1.068 -15.171 1.00 1.01 N ATOM 232 CA ALA A 16 5.908 0.523 -14.362 1.00 0.80 C ATOM 233 C ALA A 16 5.350 -0.388 -13.276 1.00 0.77 C ATOM 234 O ALA A 16 4.158 -0.337 -12.966 1.00 1.10 O ATOM 235 CB ALA A 16 6.759 1.657 -13.779 1.00 0.89 C ATOM 0 H ALA A 16 3.961 1.229 -14.658 1.00 1.01 H new ATOM 0 HA ALA A 16 6.558 -0.083 -14.993 1.00 0.80 H new ATOM 0 HB1 ALA A 16 7.563 1.235 -13.176 1.00 0.89 H new ATOM 0 HB2 ALA A 16 7.185 2.247 -14.591 1.00 0.89 H new ATOM 0 HB3 ALA A 16 6.135 2.297 -13.155 1.00 0.89 H new ATOM 241 N ARG A 17 6.198 -1.282 -12.765 1.00 0.56 N ATOM 242 CA ARG A 17 5.879 -2.272 -11.749 1.00 0.56 C ATOM 243 C ARG A 17 6.930 -2.089 -10.649 1.00 0.59 C ATOM 244 O ARG A 17 8.114 -2.299 -10.900 1.00 1.09 O ATOM 245 CB ARG A 17 5.961 -3.688 -12.349 1.00 0.69 C ATOM 246 CG ARG A 17 5.292 -3.931 -13.716 1.00 1.21 C ATOM 247 CD ARG A 17 3.756 -3.996 -13.712 1.00 2.73 C ATOM 248 NE ARG A 17 3.152 -2.654 -13.676 1.00 4.17 N ATOM 249 CZ ARG A 17 2.319 -2.068 -14.555 1.00 4.85 C ATOM 250 NH1 ARG A 17 1.939 -2.695 -15.671 1.00 4.32 N ATOM 251 NH2 ARG A 17 1.905 -0.822 -14.309 1.00 6.62 N ATOM 0 H ARG A 17 7.171 -1.333 -13.066 1.00 0.56 H new ATOM 0 HA ARG A 17 4.869 -2.146 -11.359 1.00 0.56 H new ATOM 0 HB2 ARG A 17 7.015 -3.952 -12.440 1.00 0.69 H new ATOM 0 HB3 ARG A 17 5.520 -4.381 -11.633 1.00 0.69 H new ATOM 0 HG2 ARG A 17 5.601 -3.137 -14.396 1.00 1.21 H new ATOM 0 HG3 ARG A 17 5.675 -4.866 -14.124 1.00 1.21 H new ATOM 0 HD2 ARG A 17 3.412 -4.526 -14.601 1.00 2.73 H new ATOM 0 HD3 ARG A 17 3.419 -4.570 -12.849 1.00 2.73 H new ATOM 0 HE ARG A 17 3.401 -2.086 -12.867 1.00 4.17 H new ATOM 0 HH11 ARG A 17 2.281 -3.635 -15.869 1.00 4.32 H new ATOM 0 HH12 ARG A 17 1.307 -2.234 -16.325 1.00 4.32 H new ATOM 0 HH21 ARG A 17 2.221 -0.336 -13.470 1.00 6.62 H new ATOM 0 HH22 ARG A 17 1.273 -0.357 -14.961 1.00 6.62 H new ATOM 265 N ILE A 18 6.520 -1.627 -9.468 1.00 0.32 N ATOM 266 CA ILE A 18 7.399 -1.186 -8.391 1.00 0.35 C ATOM 267 C ILE A 18 6.870 -1.802 -7.101 1.00 0.30 C ATOM 268 O ILE A 18 5.696 -1.620 -6.810 1.00 0.28 O ATOM 269 CB ILE A 18 7.325 0.354 -8.307 1.00 0.42 C ATOM 270 CG1 ILE A 18 7.688 0.994 -9.660 1.00 0.51 C ATOM 271 CG2 ILE A 18 8.204 0.888 -7.171 1.00 0.49 C ATOM 272 CD1 ILE A 18 7.773 2.520 -9.599 1.00 0.58 C ATOM 0 H ILE A 18 5.532 -1.548 -9.229 1.00 0.32 H new ATOM 0 HA ILE A 18 8.433 -1.487 -8.559 1.00 0.35 H new ATOM 0 HB ILE A 18 6.297 0.634 -8.077 1.00 0.42 H new ATOM 0 HG12 ILE A 18 8.645 0.596 -9.998 1.00 0.51 H new ATOM 0 HG13 ILE A 18 6.943 0.707 -10.402 1.00 0.51 H new ATOM 0 HG21 ILE A 18 8.132 1.975 -7.136 1.00 0.49 H new ATOM 0 HG22 ILE A 18 7.866 0.471 -6.222 1.00 0.49 H new ATOM 0 HG23 ILE A 18 9.240 0.598 -7.346 1.00 0.49 H new ATOM 0 HD11 ILE A 18 8.032 2.910 -10.583 1.00 0.58 H new ATOM 0 HD12 ILE A 18 6.810 2.926 -9.290 1.00 0.58 H new ATOM 0 HD13 ILE A 18 8.538 2.813 -8.880 1.00 0.58 H new ATOM 284 N ILE A 19 7.669 -2.517 -6.305 1.00 0.36 N ATOM 285 CA ILE A 19 7.142 -3.056 -5.058 1.00 0.41 C ATOM 286 C ILE A 19 6.729 -1.899 -4.132 1.00 0.48 C ATOM 287 O ILE A 19 7.460 -0.917 -3.973 1.00 0.69 O ATOM 288 CB ILE A 19 8.148 -4.013 -4.392 1.00 0.58 C ATOM 289 CG1 ILE A 19 8.694 -5.098 -5.342 1.00 0.69 C ATOM 290 CG2 ILE A 19 7.514 -4.673 -3.152 1.00 0.61 C ATOM 291 CD1 ILE A 19 7.621 -5.986 -5.982 1.00 0.60 C ATOM 0 H ILE A 19 8.649 -2.729 -6.495 1.00 0.36 H new ATOM 0 HA ILE A 19 6.254 -3.651 -5.270 1.00 0.41 H new ATOM 0 HB ILE A 19 9.001 -3.400 -4.099 1.00 0.58 H new ATOM 0 HG12 ILE A 19 9.266 -4.614 -6.134 1.00 0.69 H new ATOM 0 HG13 ILE A 19 9.388 -5.731 -4.789 1.00 0.69 H new ATOM 0 HG21 ILE A 19 8.235 -5.347 -2.690 1.00 0.61 H new ATOM 0 HG22 ILE A 19 7.227 -3.903 -2.436 1.00 0.61 H new ATOM 0 HG23 ILE A 19 6.630 -5.237 -3.452 1.00 0.61 H new ATOM 0 HD11 ILE A 19 8.097 -6.719 -6.634 1.00 0.60 H new ATOM 0 HD12 ILE A 19 7.063 -6.503 -5.201 1.00 0.60 H new ATOM 0 HD13 ILE A 19 6.939 -5.369 -6.567 1.00 0.60 H new ATOM 303 N ARG A 20 5.545 -2.013 -3.534 1.00 0.37 N ATOM 304 CA ARG A 20 5.061 -1.188 -2.439 1.00 0.35 C ATOM 305 C ARG A 20 4.470 -2.126 -1.399 1.00 0.26 C ATOM 306 O ARG A 20 4.401 -3.333 -1.626 1.00 0.27 O ATOM 307 CB ARG A 20 3.970 -0.233 -2.939 1.00 0.45 C ATOM 308 CG ARG A 20 4.528 1.007 -3.636 1.00 0.68 C ATOM 309 CD ARG A 20 5.223 1.943 -2.637 1.00 0.97 C ATOM 310 NE ARG A 20 5.375 3.300 -3.178 1.00 1.74 N ATOM 311 CZ ARG A 20 6.287 3.666 -4.091 1.00 2.03 C ATOM 312 NH1 ARG A 20 7.151 2.764 -4.568 1.00 3.13 N ATOM 313 NH2 ARG A 20 6.327 4.935 -4.516 1.00 2.72 N ATOM 0 H ARG A 20 4.866 -2.720 -3.817 1.00 0.37 H new ATOM 0 HA ARG A 20 5.873 -0.593 -2.021 1.00 0.35 H new ATOM 0 HB2 ARG A 20 3.317 -0.767 -3.630 1.00 0.45 H new ATOM 0 HB3 ARG A 20 3.354 0.079 -2.095 1.00 0.45 H new ATOM 0 HG2 ARG A 20 5.236 0.705 -4.408 1.00 0.68 H new ATOM 0 HG3 ARG A 20 3.720 1.541 -4.136 1.00 0.68 H new ATOM 0 HD2 ARG A 20 4.646 1.982 -1.713 1.00 0.97 H new ATOM 0 HD3 ARG A 20 6.204 1.541 -2.383 1.00 0.97 H new ATOM 0 HE ARG A 20 4.739 4.019 -2.833 1.00 1.74 H new ATOM 0 HH11 ARG A 20 7.116 1.800 -4.238 1.00 3.13 H new ATOM 0 HH12 ARG A 20 7.845 3.040 -5.262 1.00 3.13 H new ATOM 0 HH21 ARG A 20 5.666 5.618 -4.146 1.00 2.72 H new ATOM 0 HH22 ARG A 20 7.018 5.219 -5.210 1.00 2.72 H new ATOM 327 N TYR A 21 4.034 -1.565 -0.271 1.00 0.27 N ATOM 328 CA TYR A 21 3.286 -2.267 0.751 1.00 0.27 C ATOM 329 C TYR A 21 2.013 -1.488 1.051 1.00 0.26 C ATOM 330 O TYR A 21 1.870 -0.336 0.646 1.00 0.26 O ATOM 331 CB TYR A 21 4.091 -2.473 2.046 1.00 0.33 C ATOM 332 CG TYR A 21 5.483 -3.087 1.941 1.00 0.45 C ATOM 333 CD1 TYR A 21 6.486 -2.500 1.143 1.00 0.48 C ATOM 334 CD2 TYR A 21 5.815 -4.198 2.743 1.00 0.57 C ATOM 335 CE1 TYR A 21 7.737 -3.123 1.001 1.00 0.61 C ATOM 336 CE2 TYR A 21 7.109 -4.747 2.693 1.00 0.68 C ATOM 337 CZ TYR A 21 8.059 -4.231 1.798 1.00 0.70 C ATOM 338 OH TYR A 21 9.321 -4.742 1.779 1.00 0.90 O ATOM 0 H TYR A 21 4.200 -0.584 -0.045 1.00 0.27 H new ATOM 0 HA TYR A 21 3.052 -3.260 0.368 1.00 0.27 H new ATOM 0 HB2 TYR A 21 4.191 -1.503 2.533 1.00 0.33 H new ATOM 0 HB3 TYR A 21 3.499 -3.103 2.709 1.00 0.33 H new ATOM 0 HD1 TYR A 21 6.291 -1.566 0.638 1.00 0.48 H new ATOM 0 HD2 TYR A 21 5.073 -4.629 3.398 1.00 0.57 H new ATOM 0 HE1 TYR A 21 8.449 -2.750 0.280 1.00 0.61 H new ATOM 0 HE2 TYR A 21 7.372 -5.567 3.345 1.00 0.68 H new ATOM 0 HH TYR A 21 9.374 -5.507 2.390 1.00 0.90 H new ATOM 348 N PHE A 22 1.108 -2.115 1.788 1.00 0.27 N ATOM 349 CA PHE A 22 -0.151 -1.551 2.243 1.00 0.25 C ATOM 350 C PHE A 22 -0.525 -2.295 3.511 1.00 0.24 C ATOM 351 O PHE A 22 -0.186 -3.471 3.654 1.00 0.24 O ATOM 352 CB PHE A 22 -1.277 -1.668 1.199 1.00 0.31 C ATOM 353 CG PHE A 22 -1.796 -3.063 0.895 1.00 0.28 C ATOM 354 CD1 PHE A 22 -0.959 -4.026 0.298 1.00 0.27 C ATOM 355 CD2 PHE A 22 -3.141 -3.381 1.164 1.00 0.43 C ATOM 356 CE1 PHE A 22 -1.452 -5.309 0.011 1.00 0.28 C ATOM 357 CE2 PHE A 22 -3.637 -4.661 0.867 1.00 0.39 C ATOM 358 CZ PHE A 22 -2.793 -5.624 0.290 1.00 0.26 C ATOM 0 H PHE A 22 1.240 -3.077 2.099 1.00 0.27 H new ATOM 0 HA PHE A 22 -0.027 -0.482 2.417 1.00 0.25 H new ATOM 0 HB2 PHE A 22 -2.117 -1.061 1.537 1.00 0.31 H new ATOM 0 HB3 PHE A 22 -0.921 -1.229 0.267 1.00 0.31 H new ATOM 0 HD1 PHE A 22 0.065 -3.777 0.060 1.00 0.27 H new ATOM 0 HD2 PHE A 22 -3.793 -2.639 1.600 1.00 0.43 H new ATOM 0 HE1 PHE A 22 -0.801 -6.053 -0.424 1.00 0.28 H new ATOM 0 HE2 PHE A 22 -4.667 -4.905 1.082 1.00 0.39 H new ATOM 0 HZ PHE A 22 -3.175 -6.608 0.060 1.00 0.26 H new ATOM 368 N TYR A 23 -1.223 -1.633 4.428 1.00 0.29 N ATOM 369 CA TYR A 23 -1.938 -2.336 5.469 1.00 0.29 C ATOM 370 C TYR A 23 -3.109 -3.046 4.803 1.00 0.29 C ATOM 371 O TYR A 23 -3.961 -2.393 4.197 1.00 0.43 O ATOM 372 CB TYR A 23 -2.410 -1.345 6.522 1.00 0.36 C ATOM 373 CG TYR A 23 -2.968 -1.981 7.778 1.00 0.43 C ATOM 374 CD1 TYR A 23 -4.305 -2.417 7.822 1.00 0.51 C ATOM 375 CD2 TYR A 23 -2.183 -2.018 8.943 1.00 0.60 C ATOM 376 CE1 TYR A 23 -4.874 -2.823 9.042 1.00 0.61 C ATOM 377 CE2 TYR A 23 -2.757 -2.400 10.165 1.00 0.66 C ATOM 378 CZ TYR A 23 -4.103 -2.796 10.217 1.00 0.61 C ATOM 379 OH TYR A 23 -4.675 -3.068 11.423 1.00 0.73 O ATOM 0 H TYR A 23 -1.304 -0.617 4.466 1.00 0.29 H new ATOM 0 HA TYR A 23 -1.304 -3.065 5.974 1.00 0.29 H new ATOM 0 HB2 TYR A 23 -1.575 -0.701 6.797 1.00 0.36 H new ATOM 0 HB3 TYR A 23 -3.175 -0.705 6.083 1.00 0.36 H new ATOM 0 HD1 TYR A 23 -4.895 -2.440 6.918 1.00 0.51 H new ATOM 0 HD2 TYR A 23 -1.137 -1.752 8.898 1.00 0.60 H new ATOM 0 HE1 TYR A 23 -5.901 -3.155 9.076 1.00 0.61 H new ATOM 0 HE2 TYR A 23 -2.163 -2.389 11.067 1.00 0.66 H new ATOM 0 HH TYR A 23 -3.997 -3.006 12.128 1.00 0.73 H new ATOM 389 N ASN A 24 -3.146 -4.374 4.910 1.00 0.25 N ATOM 390 CA ASN A 24 -4.267 -5.166 4.448 1.00 0.30 C ATOM 391 C ASN A 24 -5.149 -5.476 5.637 1.00 0.33 C ATOM 392 O ASN A 24 -4.899 -6.449 6.350 1.00 0.41 O ATOM 393 CB ASN A 24 -3.792 -6.472 3.815 1.00 0.36 C ATOM 394 CG ASN A 24 -4.942 -7.298 3.259 1.00 0.45 C ATOM 395 OD1 ASN A 24 -6.081 -6.844 3.213 1.00 0.48 O ATOM 396 ND2 ASN A 24 -4.653 -8.513 2.815 1.00 0.56 N ATOM 0 H ASN A 24 -2.393 -4.925 5.322 1.00 0.25 H new ATOM 0 HA ASN A 24 -4.816 -4.604 3.692 1.00 0.30 H new ATOM 0 HB2 ASN A 24 -3.087 -6.249 3.014 1.00 0.36 H new ATOM 0 HB3 ASN A 24 -3.253 -7.059 4.559 1.00 0.36 H new ATOM 0 HD21 ASN A 24 -5.388 -9.100 2.421 1.00 0.56 H new ATOM 0 HD22 ASN A 24 -3.696 -8.861 2.868 1.00 0.56 H new ATOM 403 N ALA A 25 -6.223 -4.709 5.809 1.00 0.33 N ATOM 404 CA ALA A 25 -7.281 -5.029 6.750 1.00 0.33 C ATOM 405 C ALA A 25 -7.721 -6.493 6.681 1.00 0.48 C ATOM 406 O ALA A 25 -8.186 -7.025 7.685 1.00 0.63 O ATOM 407 CB ALA A 25 -8.476 -4.126 6.467 1.00 0.31 C ATOM 0 H ALA A 25 -6.380 -3.843 5.293 1.00 0.33 H new ATOM 0 HA ALA A 25 -6.890 -4.865 7.754 1.00 0.33 H new ATOM 0 HB1 ALA A 25 -9.279 -4.355 7.167 1.00 0.31 H new ATOM 0 HB2 ALA A 25 -8.180 -3.083 6.583 1.00 0.31 H new ATOM 0 HB3 ALA A 25 -8.824 -4.292 5.448 1.00 0.31 H new ATOM 413 N LYS A 26 -7.586 -7.155 5.523 1.00 0.50 N ATOM 414 CA LYS A 26 -8.096 -8.513 5.388 1.00 0.63 C ATOM 415 C LYS A 26 -7.174 -9.535 6.063 1.00 0.73 C ATOM 416 O LYS A 26 -7.598 -10.664 6.298 1.00 0.92 O ATOM 417 CB LYS A 26 -8.393 -8.823 3.914 1.00 0.75 C ATOM 418 CG LYS A 26 -9.444 -9.936 3.772 1.00 0.96 C ATOM 419 CD LYS A 26 -10.197 -9.787 2.440 1.00 1.89 C ATOM 420 CE LYS A 26 -11.377 -10.760 2.309 1.00 2.46 C ATOM 421 NZ LYS A 26 -12.411 -10.546 3.346 1.00 4.01 N ATOM 0 H LYS A 26 -7.138 -6.777 4.688 1.00 0.50 H new ATOM 0 HA LYS A 26 -9.043 -8.592 5.922 1.00 0.63 H new ATOM 0 HB2 LYS A 26 -8.748 -7.921 3.416 1.00 0.75 H new ATOM 0 HB3 LYS A 26 -7.473 -9.124 3.412 1.00 0.75 H new ATOM 0 HG2 LYS A 26 -8.960 -10.912 3.817 1.00 0.96 H new ATOM 0 HG3 LYS A 26 -10.148 -9.890 4.603 1.00 0.96 H new ATOM 0 HD2 LYS A 26 -10.564 -8.765 2.348 1.00 1.89 H new ATOM 0 HD3 LYS A 26 -9.503 -9.952 1.616 1.00 1.89 H new ATOM 0 HE2 LYS A 26 -11.828 -10.647 1.323 1.00 2.46 H new ATOM 0 HE3 LYS A 26 -11.008 -11.783 2.375 1.00 2.46 H new ATOM 0 HZ1 LYS A 26 -13.262 -11.094 3.106 1.00 4.01 H new ATOM 0 HZ2 LYS A 26 -12.047 -10.858 4.269 1.00 4.01 H new ATOM 0 HZ3 LYS A 26 -12.652 -9.535 3.393 1.00 4.01 H new ATOM 435 N ALA A 27 -5.936 -9.137 6.384 1.00 0.67 N ATOM 436 CA ALA A 27 -5.001 -9.910 7.197 1.00 0.86 C ATOM 437 C ALA A 27 -4.746 -9.235 8.552 1.00 0.88 C ATOM 438 O ALA A 27 -4.315 -9.892 9.495 1.00 1.12 O ATOM 439 CB ALA A 27 -3.692 -10.078 6.423 1.00 0.96 C ATOM 0 H ALA A 27 -5.551 -8.244 6.075 1.00 0.67 H new ATOM 0 HA ALA A 27 -5.435 -10.888 7.402 1.00 0.86 H new ATOM 0 HB1 ALA A 27 -2.987 -10.654 7.022 1.00 0.96 H new ATOM 0 HB2 ALA A 27 -3.887 -10.602 5.488 1.00 0.96 H new ATOM 0 HB3 ALA A 27 -3.268 -9.097 6.207 1.00 0.96 H new ATOM 445 N GLY A 28 -4.978 -7.923 8.648 1.00 0.76 N ATOM 446 CA GLY A 28 -4.653 -7.117 9.815 1.00 0.88 C ATOM 447 C GLY A 28 -3.140 -6.948 9.947 1.00 0.90 C ATOM 448 O GLY A 28 -2.610 -6.950 11.054 1.00 1.90 O ATOM 0 H GLY A 28 -5.407 -7.385 7.896 1.00 0.76 H new ATOM 0 HA2 GLY A 28 -5.128 -6.139 9.732 1.00 0.88 H new ATOM 0 HA3 GLY A 28 -5.051 -7.590 10.713 1.00 0.88 H new ATOM 452 N LEU A 29 -2.443 -6.807 8.814 1.00 0.39 N ATOM 453 CA LEU A 29 -0.992 -6.780 8.751 1.00 0.51 C ATOM 454 C LEU A 29 -0.574 -5.993 7.509 1.00 0.45 C ATOM 455 O LEU A 29 -1.381 -5.796 6.599 1.00 0.64 O ATOM 456 CB LEU A 29 -0.503 -8.234 8.704 1.00 0.97 C ATOM 457 CG LEU A 29 1.019 -8.441 8.742 1.00 1.14 C ATOM 458 CD1 LEU A 29 1.656 -7.893 10.026 1.00 2.19 C ATOM 459 CD2 LEU A 29 1.280 -9.945 8.657 1.00 2.22 C ATOM 0 H LEU A 29 -2.888 -6.707 7.902 1.00 0.39 H new ATOM 0 HA LEU A 29 -0.550 -6.290 9.619 1.00 0.51 H new ATOM 0 HB2 LEU A 29 -0.942 -8.770 9.545 1.00 0.97 H new ATOM 0 HB3 LEU A 29 -0.889 -8.696 7.795 1.00 0.97 H new ATOM 0 HG LEU A 29 1.465 -7.899 7.908 1.00 1.14 H new ATOM 0 HD11 LEU A 29 2.732 -8.065 10.001 1.00 2.19 H new ATOM 0 HD12 LEU A 29 1.462 -6.823 10.101 1.00 2.19 H new ATOM 0 HD13 LEU A 29 1.227 -8.401 10.890 1.00 2.19 H new ATOM 0 HD21 LEU A 29 2.354 -10.130 8.681 1.00 2.22 H new ATOM 0 HD22 LEU A 29 0.806 -10.445 9.502 1.00 2.22 H new ATOM 0 HD23 LEU A 29 0.866 -10.334 7.727 1.00 2.22 H new ATOM 471 N CYS A 30 0.680 -5.539 7.479 1.00 0.31 N ATOM 472 CA CYS A 30 1.267 -4.799 6.373 1.00 0.26 C ATOM 473 C CYS A 30 1.877 -5.787 5.387 1.00 0.28 C ATOM 474 O CYS A 30 2.675 -6.631 5.786 1.00 0.38 O ATOM 475 CB CYS A 30 2.304 -3.832 6.936 1.00 0.36 C ATOM 476 SG CYS A 30 1.619 -2.479 7.923 1.00 0.42 S ATOM 0 H CYS A 30 1.331 -5.683 8.251 1.00 0.31 H new ATOM 0 HA CYS A 30 0.516 -4.218 5.838 1.00 0.26 H new ATOM 0 HB2 CYS A 30 3.007 -4.393 7.552 1.00 0.36 H new ATOM 0 HB3 CYS A 30 2.873 -3.408 6.108 1.00 0.36 H new ATOM 481 N GLN A 31 1.460 -5.718 4.121 1.00 0.27 N ATOM 482 CA GLN A 31 1.762 -6.703 3.093 1.00 0.33 C ATOM 483 C GLN A 31 2.160 -5.987 1.806 1.00 0.33 C ATOM 484 O GLN A 31 1.867 -4.804 1.652 1.00 0.40 O ATOM 485 CB GLN A 31 0.525 -7.574 2.856 1.00 0.44 C ATOM 486 CG GLN A 31 0.129 -8.332 4.130 1.00 0.81 C ATOM 487 CD GLN A 31 -1.007 -9.316 3.880 1.00 0.83 C ATOM 488 OE1 GLN A 31 -1.913 -9.055 3.094 1.00 1.62 O ATOM 489 NE2 GLN A 31 -0.983 -10.462 4.552 1.00 1.31 N ATOM 0 H GLN A 31 0.885 -4.949 3.777 1.00 0.27 H new ATOM 0 HA GLN A 31 2.589 -7.336 3.413 1.00 0.33 H new ATOM 0 HB2 GLN A 31 -0.306 -6.949 2.528 1.00 0.44 H new ATOM 0 HB3 GLN A 31 0.725 -8.285 2.054 1.00 0.44 H new ATOM 0 HG2 GLN A 31 0.995 -8.869 4.516 1.00 0.81 H new ATOM 0 HG3 GLN A 31 -0.172 -7.619 4.897 1.00 0.81 H new ATOM 0 HE21 GLN A 31 -0.220 -10.657 5.200 1.00 1.31 H new ATOM 0 HE22 GLN A 31 -1.728 -11.146 4.420 1.00 1.31 H new ATOM 498 N THR A 32 2.844 -6.695 0.907 1.00 0.40 N ATOM 499 CA THR A 32 3.450 -6.160 -0.303 1.00 0.35 C ATOM 500 C THR A 32 2.460 -6.158 -1.477 1.00 0.38 C ATOM 501 O THR A 32 1.521 -6.952 -1.486 1.00 0.45 O ATOM 502 CB THR A 32 4.650 -7.055 -0.634 1.00 0.41 C ATOM 503 OG1 THR A 32 4.227 -8.406 -0.581 1.00 0.51 O ATOM 504 CG2 THR A 32 5.778 -6.885 0.384 1.00 0.59 C ATOM 0 H THR A 32 2.995 -7.698 1.010 1.00 0.40 H new ATOM 0 HA THR A 32 3.753 -5.126 -0.141 1.00 0.35 H new ATOM 0 HB THR A 32 5.019 -6.777 -1.621 1.00 0.41 H new ATOM 0 HG1 THR A 32 4.982 -8.994 -0.792 1.00 0.51 H new ATOM 0 HG21 THR A 32 6.611 -7.535 0.116 1.00 0.59 H new ATOM 0 HG22 THR A 32 6.113 -5.848 0.386 1.00 0.59 H new ATOM 0 HG23 THR A 32 5.415 -7.151 1.377 1.00 0.59 H new ATOM 512 N PHE A 33 2.713 -5.344 -2.507 1.00 0.36 N ATOM 513 CA PHE A 33 2.073 -5.454 -3.814 1.00 0.37 C ATOM 514 C PHE A 33 2.977 -4.837 -4.882 1.00 0.29 C ATOM 515 O PHE A 33 3.813 -3.991 -4.565 1.00 0.38 O ATOM 516 CB PHE A 33 0.682 -4.797 -3.822 1.00 0.48 C ATOM 517 CG PHE A 33 0.643 -3.276 -3.776 1.00 0.42 C ATOM 518 CD1 PHE A 33 0.967 -2.597 -2.588 1.00 0.36 C ATOM 519 CD2 PHE A 33 0.068 -2.559 -4.845 1.00 0.45 C ATOM 520 CE1 PHE A 33 0.621 -1.243 -2.432 1.00 0.44 C ATOM 521 CE2 PHE A 33 -0.297 -1.211 -4.680 1.00 0.45 C ATOM 522 CZ PHE A 33 -0.039 -0.558 -3.464 1.00 0.51 C ATOM 0 H PHE A 33 3.382 -4.576 -2.450 1.00 0.36 H new ATOM 0 HA PHE A 33 1.927 -6.511 -4.038 1.00 0.37 H new ATOM 0 HB2 PHE A 33 0.157 -5.124 -4.720 1.00 0.48 H new ATOM 0 HB3 PHE A 33 0.121 -5.178 -2.968 1.00 0.48 H new ATOM 0 HD1 PHE A 33 1.483 -3.116 -1.794 1.00 0.36 H new ATOM 0 HD2 PHE A 33 -0.093 -3.047 -5.795 1.00 0.45 H new ATOM 0 HE1 PHE A 33 0.864 -0.728 -1.514 1.00 0.44 H new ATOM 0 HE2 PHE A 33 -0.776 -0.678 -5.488 1.00 0.45 H new ATOM 0 HZ PHE A 33 -0.347 0.467 -3.323 1.00 0.51 H new ATOM 532 N VAL A 34 2.803 -5.249 -6.143 1.00 0.35 N ATOM 533 CA VAL A 34 3.366 -4.528 -7.276 1.00 0.34 C ATOM 534 C VAL A 34 2.487 -3.309 -7.523 1.00 0.33 C ATOM 535 O VAL A 34 1.291 -3.448 -7.781 1.00 0.42 O ATOM 536 CB VAL A 34 3.395 -5.389 -8.546 1.00 0.40 C ATOM 537 CG1 VAL A 34 3.767 -4.511 -9.755 1.00 0.37 C ATOM 538 CG2 VAL A 34 4.411 -6.529 -8.416 1.00 0.52 C ATOM 0 H VAL A 34 2.273 -6.082 -6.399 1.00 0.35 H new ATOM 0 HA VAL A 34 4.394 -4.250 -7.046 1.00 0.34 H new ATOM 0 HB VAL A 34 2.405 -5.822 -8.688 1.00 0.40 H new ATOM 0 HG11 VAL A 34 3.787 -5.123 -10.657 1.00 0.37 H new ATOM 0 HG12 VAL A 34 3.027 -3.719 -9.871 1.00 0.37 H new ATOM 0 HG13 VAL A 34 4.750 -4.069 -9.595 1.00 0.37 H new ATOM 0 HG21 VAL A 34 4.410 -7.123 -9.330 1.00 0.52 H new ATOM 0 HG22 VAL A 34 5.406 -6.113 -8.254 1.00 0.52 H new ATOM 0 HG23 VAL A 34 4.141 -7.163 -7.571 1.00 0.52 H new ATOM 548 N TYR A 35 3.105 -2.135 -7.502 1.00 0.32 N ATOM 549 CA TYR A 35 2.487 -0.842 -7.673 1.00 0.27 C ATOM 550 C TYR A 35 2.915 -0.214 -9.004 1.00 0.24 C ATOM 551 O TYR A 35 4.038 -0.389 -9.471 1.00 0.38 O ATOM 552 CB TYR A 35 2.853 0.010 -6.461 1.00 0.33 C ATOM 553 CG TYR A 35 2.460 1.457 -6.580 1.00 0.36 C ATOM 554 CD1 TYR A 35 1.102 1.803 -6.687 1.00 0.42 C ATOM 555 CD2 TYR A 35 3.457 2.442 -6.689 1.00 0.37 C ATOM 556 CE1 TYR A 35 0.744 3.116 -7.023 1.00 0.46 C ATOM 557 CE2 TYR A 35 3.081 3.775 -6.901 1.00 0.44 C ATOM 558 CZ TYR A 35 1.745 4.082 -7.180 1.00 0.47 C ATOM 559 OH TYR A 35 1.470 5.264 -7.780 1.00 0.51 O ATOM 0 H TYR A 35 4.112 -2.064 -7.356 1.00 0.32 H new ATOM 0 HA TYR A 35 1.401 -0.925 -7.724 1.00 0.27 H new ATOM 0 HB2 TYR A 35 2.375 -0.413 -5.577 1.00 0.33 H new ATOM 0 HB3 TYR A 35 3.930 -0.050 -6.301 1.00 0.33 H new ATOM 0 HD1 TYR A 35 0.338 1.061 -6.511 1.00 0.42 H new ATOM 0 HD2 TYR A 35 4.500 2.174 -6.610 1.00 0.37 H new ATOM 0 HE1 TYR A 35 -0.294 3.380 -7.159 1.00 0.46 H new ATOM 0 HE2 TYR A 35 3.819 4.562 -6.849 1.00 0.44 H new ATOM 0 HH TYR A 35 0.605 5.206 -8.237 1.00 0.51 H new ATOM 569 N GLY A 36 1.976 0.506 -9.614 1.00 0.30 N ATOM 570 CA GLY A 36 2.044 1.119 -10.935 1.00 0.54 C ATOM 571 C GLY A 36 3.160 2.151 -11.101 1.00 0.56 C ATOM 572 O GLY A 36 3.708 2.300 -12.191 1.00 1.61 O ATOM 0 H GLY A 36 1.080 0.689 -9.162 1.00 0.30 H new ATOM 0 HA2 GLY A 36 2.179 0.334 -11.679 1.00 0.54 H new ATOM 0 HA3 GLY A 36 1.089 1.599 -11.148 1.00 0.54 H new ATOM 576 N GLY A 37 3.460 2.908 -10.046 1.00 0.74 N ATOM 577 CA GLY A 37 4.434 3.988 -10.113 1.00 0.69 C ATOM 578 C GLY A 37 3.839 5.263 -10.717 1.00 0.76 C ATOM 579 O GLY A 37 4.528 5.980 -11.438 1.00 1.82 O ATOM 0 H GLY A 37 3.035 2.788 -9.127 1.00 0.74 H new ATOM 0 HA2 GLY A 37 4.807 4.202 -9.111 1.00 0.69 H new ATOM 0 HA3 GLY A 37 5.288 3.669 -10.710 1.00 0.69 H new ATOM 583 N CYS A 38 2.575 5.563 -10.402 1.00 0.79 N ATOM 584 CA CYS A 38 1.868 6.785 -10.779 1.00 0.63 C ATOM 585 C CYS A 38 0.509 6.789 -10.070 1.00 0.55 C ATOM 586 O CYS A 38 -0.062 5.722 -9.837 1.00 0.61 O ATOM 587 CB CYS A 38 1.684 6.909 -12.302 1.00 0.93 C ATOM 588 SG CYS A 38 0.263 6.031 -12.993 1.00 1.52 S ATOM 0 H CYS A 38 1.993 4.930 -9.853 1.00 0.79 H new ATOM 0 HA CYS A 38 2.464 7.644 -10.472 1.00 0.63 H new ATOM 0 HB2 CYS A 38 1.593 7.966 -12.554 1.00 0.93 H new ATOM 0 HB3 CYS A 38 2.587 6.542 -12.790 1.00 0.93 H new ATOM 593 N ARG A 39 0.006 7.963 -9.675 1.00 0.58 N ATOM 594 CA ARG A 39 -1.324 8.118 -9.080 1.00 0.58 C ATOM 595 C ARG A 39 -1.506 7.216 -7.844 1.00 0.49 C ATOM 596 O ARG A 39 -2.517 6.525 -7.715 1.00 0.55 O ATOM 597 CB ARG A 39 -2.412 7.861 -10.146 1.00 0.68 C ATOM 598 CG ARG A 39 -2.241 8.674 -11.443 1.00 1.22 C ATOM 599 CD ARG A 39 -2.678 10.144 -11.316 1.00 1.75 C ATOM 600 NE ARG A 39 -4.127 10.324 -11.525 1.00 2.32 N ATOM 601 CZ ARG A 39 -4.739 10.334 -12.723 1.00 2.73 C ATOM 602 NH1 ARG A 39 -4.039 10.072 -13.832 1.00 2.90 N ATOM 603 NH2 ARG A 39 -6.048 10.604 -12.810 1.00 3.72 N ATOM 0 H ARG A 39 0.517 8.842 -9.761 1.00 0.58 H new ATOM 0 HA ARG A 39 -1.426 9.145 -8.728 1.00 0.58 H new ATOM 0 HB2 ARG A 39 -2.415 6.800 -10.395 1.00 0.68 H new ATOM 0 HB3 ARG A 39 -3.387 8.090 -9.715 1.00 0.68 H new ATOM 0 HG2 ARG A 39 -1.195 8.641 -11.747 1.00 1.22 H new ATOM 0 HG3 ARG A 39 -2.819 8.200 -12.237 1.00 1.22 H new ATOM 0 HD2 ARG A 39 -2.408 10.516 -10.327 1.00 1.75 H new ATOM 0 HD3 ARG A 39 -2.132 10.746 -12.043 1.00 1.75 H new ATOM 0 HE ARG A 39 -4.710 10.451 -10.698 1.00 2.32 H new ATOM 0 HH11 ARG A 39 -3.042 9.865 -13.769 1.00 2.90 H new ATOM 0 HH12 ARG A 39 -4.502 10.079 -14.741 1.00 2.90 H new ATOM 0 HH21 ARG A 39 -6.585 10.803 -11.966 1.00 3.72 H new ATOM 0 HH22 ARG A 39 -6.508 10.611 -13.720 1.00 3.72 H new ATOM 617 N ALA A 40 -0.518 7.214 -6.942 1.00 0.47 N ATOM 618 CA ALA A 40 -0.539 6.412 -5.720 1.00 0.47 C ATOM 619 C ALA A 40 -1.729 6.790 -4.830 1.00 0.50 C ATOM 620 O ALA A 40 -2.229 7.912 -4.912 1.00 0.71 O ATOM 621 CB ALA A 40 0.768 6.602 -4.946 1.00 0.55 C ATOM 0 H ALA A 40 0.327 7.777 -7.044 1.00 0.47 H new ATOM 0 HA ALA A 40 -0.644 5.365 -6.005 1.00 0.47 H new ATOM 0 HB1 ALA A 40 0.743 6.001 -4.037 1.00 0.55 H new ATOM 0 HB2 ALA A 40 1.607 6.288 -5.566 1.00 0.55 H new ATOM 0 HB3 ALA A 40 0.885 7.653 -4.683 1.00 0.55 H new ATOM 627 N LYS A 41 -2.164 5.875 -3.956 1.00 0.45 N ATOM 628 CA LYS A 41 -3.078 6.190 -2.871 1.00 0.45 C ATOM 629 C LYS A 41 -2.280 6.463 -1.599 1.00 0.36 C ATOM 630 O LYS A 41 -1.075 6.704 -1.660 1.00 0.50 O ATOM 631 CB LYS A 41 -4.068 5.038 -2.687 1.00 0.59 C ATOM 632 CG LYS A 41 -4.894 4.810 -3.941 1.00 0.87 C ATOM 633 CD LYS A 41 -5.752 6.040 -4.257 1.00 1.15 C ATOM 634 CE LYS A 41 -7.069 5.518 -4.817 1.00 1.54 C ATOM 635 NZ LYS A 41 -7.906 6.583 -5.404 1.00 2.24 N ATOM 0 H LYS A 41 -1.886 4.894 -3.988 1.00 0.45 H new ATOM 0 HA LYS A 41 -3.651 7.087 -3.106 1.00 0.45 H new ATOM 0 HB2 LYS A 41 -3.525 4.127 -2.437 1.00 0.59 H new ATOM 0 HB3 LYS A 41 -4.730 5.256 -1.849 1.00 0.59 H new ATOM 0 HG2 LYS A 41 -4.235 4.595 -4.782 1.00 0.87 H new ATOM 0 HG3 LYS A 41 -5.535 3.938 -3.807 1.00 0.87 H new ATOM 0 HD2 LYS A 41 -5.921 6.636 -3.360 1.00 1.15 H new ATOM 0 HD3 LYS A 41 -5.253 6.686 -4.979 1.00 1.15 H new ATOM 0 HE2 LYS A 41 -6.862 4.765 -5.577 1.00 1.54 H new ATOM 0 HE3 LYS A 41 -7.625 5.023 -4.021 1.00 1.54 H new ATOM 0 HZ1 LYS A 41 -8.788 6.170 -5.769 1.00 2.24 H new ATOM 0 HZ2 LYS A 41 -8.130 7.290 -4.675 1.00 2.24 H new ATOM 0 HZ3 LYS A 41 -7.390 7.040 -6.183 1.00 2.24 H new ATOM 649 N ARG A 42 -2.955 6.456 -0.449 1.00 0.40 N ATOM 650 CA ARG A 42 -2.308 6.741 0.823 1.00 0.42 C ATOM 651 C ARG A 42 -1.688 5.465 1.374 1.00 0.46 C ATOM 652 O ARG A 42 -0.564 5.477 1.874 1.00 0.56 O ATOM 653 CB ARG A 42 -3.337 7.303 1.799 1.00 0.55 C ATOM 654 CG ARG A 42 -3.866 8.645 1.286 1.00 0.57 C ATOM 655 CD ARG A 42 -5.180 8.968 1.991 1.00 1.23 C ATOM 656 NE ARG A 42 -6.247 8.104 1.449 1.00 2.76 N ATOM 657 CZ ARG A 42 -7.231 8.458 0.608 1.00 3.94 C ATOM 658 NH1 ARG A 42 -7.356 9.726 0.197 1.00 4.08 N ATOM 659 NH2 ARG A 42 -8.083 7.533 0.162 1.00 5.62 N ATOM 0 H ARG A 42 -3.952 6.255 -0.377 1.00 0.40 H new ATOM 0 HA ARG A 42 -1.519 7.479 0.681 1.00 0.42 H new ATOM 0 HB2 ARG A 42 -4.161 6.599 1.917 1.00 0.55 H new ATOM 0 HB3 ARG A 42 -2.885 7.433 2.782 1.00 0.55 H new ATOM 0 HG2 ARG A 42 -3.136 9.433 1.473 1.00 0.57 H new ATOM 0 HG3 ARG A 42 -4.019 8.601 0.208 1.00 0.57 H new ATOM 0 HD2 ARG A 42 -5.079 8.811 3.065 1.00 1.23 H new ATOM 0 HD3 ARG A 42 -5.436 10.017 1.845 1.00 1.23 H new ATOM 0 HE ARG A 42 -6.235 7.129 1.747 1.00 2.76 H new ATOM 0 HH11 ARG A 42 -6.699 10.435 0.523 1.00 4.08 H new ATOM 0 HH12 ARG A 42 -8.108 9.983 -0.442 1.00 4.08 H new ATOM 0 HH21 ARG A 42 -7.984 6.563 0.460 1.00 5.62 H new ATOM 0 HH22 ARG A 42 -8.833 7.796 -0.477 1.00 5.62 H new ATOM 673 N ASN A 43 -2.428 4.363 1.285 1.00 0.50 N ATOM 674 CA ASN A 43 -2.015 3.058 1.782 1.00 0.60 C ATOM 675 C ASN A 43 -0.986 2.431 0.827 1.00 0.52 C ATOM 676 O ASN A 43 -1.222 1.375 0.243 1.00 0.65 O ATOM 677 CB ASN A 43 -3.297 2.236 1.937 1.00 0.78 C ATOM 678 CG ASN A 43 -3.169 0.983 2.784 1.00 1.08 C ATOM 679 OD1 ASN A 43 -2.184 0.793 3.486 1.00 1.95 O ATOM 680 ND2 ASN A 43 -4.178 0.121 2.734 1.00 0.63 N ATOM 0 H ASN A 43 -3.353 4.355 0.855 1.00 0.50 H new ATOM 0 HA ASN A 43 -1.509 3.112 2.746 1.00 0.60 H new ATOM 0 HB2 ASN A 43 -4.066 2.873 2.375 1.00 0.78 H new ATOM 0 HB3 ASN A 43 -3.647 1.949 0.945 1.00 0.78 H new ATOM 0 HD21 ASN A 43 -4.148 -0.732 3.292 1.00 0.63 H new ATOM 0 HD22 ASN A 43 -4.983 0.312 2.138 1.00 0.63 H new ATOM 687 N ASN A 44 0.145 3.124 0.639 1.00 0.40 N ATOM 688 CA ASN A 44 1.173 2.880 -0.373 1.00 0.39 C ATOM 689 C ASN A 44 2.541 3.109 0.277 1.00 0.46 C ATOM 690 O ASN A 44 3.165 4.150 0.074 1.00 0.78 O ATOM 691 CB ASN A 44 0.997 3.861 -1.549 1.00 0.44 C ATOM 692 CG ASN A 44 0.046 3.384 -2.638 1.00 1.69 C ATOM 693 OD1 ASN A 44 -1.162 3.570 -2.565 1.00 3.43 O ATOM 694 ND2 ASN A 44 0.586 2.829 -3.718 1.00 1.30 N ATOM 0 H ASN A 44 0.378 3.922 1.230 1.00 0.40 H new ATOM 0 HA ASN A 44 1.091 1.861 -0.751 1.00 0.39 H new ATOM 0 HB2 ASN A 44 0.634 4.812 -1.160 1.00 0.44 H new ATOM 0 HB3 ASN A 44 1.973 4.051 -1.995 1.00 0.44 H new ATOM 0 HD21 ASN A 44 -0.008 2.552 -4.500 1.00 1.30 H new ATOM 0 HD22 ASN A 44 1.594 2.680 -3.765 1.00 1.30 H new ATOM 701 N PHE A 45 3.016 2.142 1.060 1.00 0.28 N ATOM 702 CA PHE A 45 4.187 2.296 1.915 1.00 0.28 C ATOM 703 C PHE A 45 5.392 1.577 1.316 1.00 0.31 C ATOM 704 O PHE A 45 5.248 0.823 0.355 1.00 0.42 O ATOM 705 CB PHE A 45 3.841 1.757 3.301 1.00 0.33 C ATOM 706 CG PHE A 45 2.532 2.302 3.839 1.00 0.35 C ATOM 707 CD1 PHE A 45 2.403 3.674 4.110 1.00 0.48 C ATOM 708 CD2 PHE A 45 1.445 1.441 4.079 1.00 0.36 C ATOM 709 CE1 PHE A 45 1.223 4.167 4.689 1.00 0.43 C ATOM 710 CE2 PHE A 45 0.327 1.911 4.787 1.00 0.39 C ATOM 711 CZ PHE A 45 0.211 3.276 5.089 1.00 0.30 C ATOM 0 H PHE A 45 2.591 1.217 1.118 1.00 0.28 H new ATOM 0 HA PHE A 45 4.459 3.349 1.996 1.00 0.28 H new ATOM 0 HB2 PHE A 45 3.785 0.669 3.258 1.00 0.33 H new ATOM 0 HB3 PHE A 45 4.645 2.008 3.993 1.00 0.33 H new ATOM 0 HD1 PHE A 45 3.212 4.350 3.873 1.00 0.48 H new ATOM 0 HD2 PHE A 45 1.471 0.423 3.720 1.00 0.36 H new ATOM 0 HE1 PHE A 45 1.092 5.230 4.827 1.00 0.43 H new ATOM 0 HE2 PHE A 45 -0.444 1.222 5.099 1.00 0.39 H new ATOM 0 HZ PHE A 45 -0.652 3.641 5.626 1.00 0.30 H new ATOM 721 N LYS A 46 6.585 1.822 1.866 1.00 0.32 N ATOM 722 CA LYS A 46 7.838 1.287 1.338 1.00 0.38 C ATOM 723 C LYS A 46 8.360 0.107 2.153 1.00 0.37 C ATOM 724 O LYS A 46 9.271 -0.590 1.713 1.00 0.46 O ATOM 725 CB LYS A 46 8.899 2.384 1.321 1.00 0.45 C ATOM 726 CG LYS A 46 8.349 3.649 0.655 1.00 1.33 C ATOM 727 CD LYS A 46 9.387 4.359 -0.226 1.00 1.50 C ATOM 728 CE LYS A 46 10.458 5.124 0.568 1.00 2.52 C ATOM 729 NZ LYS A 46 11.191 4.275 1.533 1.00 3.65 N ATOM 0 H LYS A 46 6.706 2.402 2.696 1.00 0.32 H new ATOM 0 HA LYS A 46 7.633 0.931 0.328 1.00 0.38 H new ATOM 0 HB2 LYS A 46 9.214 2.610 2.340 1.00 0.45 H new ATOM 0 HB3 LYS A 46 9.782 2.037 0.784 1.00 0.45 H new ATOM 0 HG2 LYS A 46 7.483 3.387 0.048 1.00 1.33 H new ATOM 0 HG3 LYS A 46 8.002 4.338 1.425 1.00 1.33 H new ATOM 0 HD2 LYS A 46 9.877 3.620 -0.860 1.00 1.50 H new ATOM 0 HD3 LYS A 46 8.872 5.056 -0.888 1.00 1.50 H new ATOM 0 HE2 LYS A 46 11.170 5.567 -0.129 1.00 2.52 H new ATOM 0 HE3 LYS A 46 9.984 5.946 1.105 1.00 2.52 H new ATOM 0 HZ1 LYS A 46 12.099 4.723 1.769 1.00 3.65 H new ATOM 0 HZ2 LYS A 46 10.624 4.164 2.398 1.00 3.65 H new ATOM 0 HZ3 LYS A 46 11.365 3.341 1.111 1.00 3.65 H new ATOM 743 N SER A 47 7.794 -0.102 3.339 1.00 0.39 N ATOM 744 CA SER A 47 8.098 -1.241 4.183 1.00 0.45 C ATOM 745 C SER A 47 6.907 -1.545 5.084 1.00 0.48 C ATOM 746 O SER A 47 5.988 -0.731 5.222 1.00 0.55 O ATOM 747 CB SER A 47 9.360 -0.980 5.011 1.00 0.53 C ATOM 748 OG SER A 47 9.104 0.016 5.972 1.00 0.59 O ATOM 0 H SER A 47 7.101 0.529 3.742 1.00 0.39 H new ATOM 0 HA SER A 47 8.290 -2.109 3.552 1.00 0.45 H new ATOM 0 HB2 SER A 47 9.679 -1.899 5.503 1.00 0.53 H new ATOM 0 HB3 SER A 47 10.175 -0.667 4.359 1.00 0.53 H new ATOM 0 HG SER A 47 9.443 0.877 5.649 1.00 0.59 H new ATOM 754 N ALA A 48 6.955 -2.713 5.727 1.00 0.45 N ATOM 755 CA ALA A 48 5.990 -3.073 6.746 1.00 0.49 C ATOM 756 C ALA A 48 6.097 -2.133 7.948 1.00 0.50 C ATOM 757 O ALA A 48 5.079 -1.758 8.531 1.00 0.55 O ATOM 758 CB ALA A 48 6.154 -4.542 7.150 1.00 0.47 C ATOM 0 H ALA A 48 7.663 -3.426 5.552 1.00 0.45 H new ATOM 0 HA ALA A 48 4.987 -2.959 6.334 1.00 0.49 H new ATOM 0 HB1 ALA A 48 5.420 -4.793 7.916 1.00 0.47 H new ATOM 0 HB2 ALA A 48 6.001 -5.178 6.278 1.00 0.47 H new ATOM 0 HB3 ALA A 48 7.158 -4.701 7.543 1.00 0.47 H new ATOM 764 N GLU A 49 7.318 -1.737 8.323 1.00 0.49 N ATOM 765 CA GLU A 49 7.480 -0.836 9.444 1.00 0.61 C ATOM 766 C GLU A 49 6.994 0.574 9.094 1.00 0.45 C ATOM 767 O GLU A 49 6.326 1.175 9.929 1.00 0.42 O ATOM 768 CB GLU A 49 8.885 -0.891 10.049 1.00 1.03 C ATOM 769 CG GLU A 49 10.018 -0.396 9.142 1.00 1.57 C ATOM 770 CD GLU A 49 11.126 0.199 9.991 1.00 1.60 C ATOM 771 OE1 GLU A 49 11.992 -0.573 10.446 1.00 2.28 O ATOM 772 OE2 GLU A 49 11.008 1.411 10.283 1.00 2.12 O ATOM 0 H GLU A 49 8.186 -2.025 7.871 1.00 0.49 H new ATOM 0 HA GLU A 49 6.833 -1.183 10.249 1.00 0.61 H new ATOM 0 HB2 GLU A 49 8.891 -0.298 10.963 1.00 1.03 H new ATOM 0 HB3 GLU A 49 9.097 -1.921 10.336 1.00 1.03 H new ATOM 0 HG2 GLU A 49 10.407 -1.221 8.545 1.00 1.57 H new ATOM 0 HG3 GLU A 49 9.639 0.351 8.445 1.00 1.57 H new ATOM 779 N ASP A 50 7.268 1.084 7.879 1.00 0.53 N ATOM 780 CA ASP A 50 6.740 2.378 7.418 1.00 0.64 C ATOM 781 C ASP A 50 5.221 2.343 7.547 1.00 0.48 C ATOM 782 O ASP A 50 4.587 3.236 8.117 1.00 0.52 O ATOM 783 CB ASP A 50 7.061 2.650 5.932 1.00 0.95 C ATOM 784 CG ASP A 50 8.475 3.126 5.635 1.00 2.01 C ATOM 785 OD1 ASP A 50 8.837 4.218 6.117 1.00 2.32 O ATOM 786 OD2 ASP A 50 9.145 2.411 4.854 1.00 3.52 O ATOM 0 H ASP A 50 7.858 0.612 7.194 1.00 0.53 H new ATOM 0 HA ASP A 50 7.201 3.158 8.024 1.00 0.64 H new ATOM 0 HB2 ASP A 50 6.880 1.735 5.368 1.00 0.95 H new ATOM 0 HB3 ASP A 50 6.361 3.398 5.560 1.00 0.95 H new ATOM 791 N CYS A 51 4.658 1.278 6.975 1.00 0.41 N ATOM 792 CA CYS A 51 3.239 1.005 7.003 1.00 0.34 C ATOM 793 C CYS A 51 2.699 1.094 8.423 1.00 0.28 C ATOM 794 O CYS A 51 1.905 1.987 8.696 1.00 0.44 O ATOM 795 CB CYS A 51 2.970 -0.341 6.340 1.00 0.33 C ATOM 796 SG CYS A 51 1.299 -0.982 6.535 1.00 0.37 S ATOM 0 H CYS A 51 5.196 0.572 6.471 1.00 0.41 H new ATOM 0 HA CYS A 51 2.702 1.763 6.432 1.00 0.34 H new ATOM 0 HB2 CYS A 51 3.184 -0.251 5.275 1.00 0.33 H new ATOM 0 HB3 CYS A 51 3.670 -1.072 6.745 1.00 0.33 H new ATOM 801 N MET A 52 3.150 0.242 9.347 1.00 0.30 N ATOM 802 CA MET A 52 2.698 0.332 10.732 1.00 0.38 C ATOM 803 C MET A 52 2.943 1.718 11.343 1.00 0.44 C ATOM 804 O MET A 52 2.080 2.225 12.053 1.00 0.52 O ATOM 805 CB MET A 52 3.306 -0.789 11.583 1.00 0.52 C ATOM 806 CG MET A 52 2.459 -2.061 11.469 1.00 0.93 C ATOM 807 SD MET A 52 2.854 -3.395 12.621 1.00 1.47 S ATOM 808 CE MET A 52 1.448 -4.481 12.299 1.00 1.74 C ATOM 0 H MET A 52 3.818 -0.507 9.163 1.00 0.30 H new ATOM 0 HA MET A 52 1.617 0.194 10.726 1.00 0.38 H new ATOM 0 HB2 MET A 52 4.325 -0.992 11.255 1.00 0.52 H new ATOM 0 HB3 MET A 52 3.363 -0.474 12.625 1.00 0.52 H new ATOM 0 HG2 MET A 52 1.413 -1.788 11.608 1.00 0.93 H new ATOM 0 HG3 MET A 52 2.556 -2.446 10.454 1.00 0.93 H new ATOM 0 HE1 MET A 52 1.522 -5.368 12.928 1.00 1.74 H new ATOM 0 HE2 MET A 52 0.521 -3.953 12.524 1.00 1.74 H new ATOM 0 HE3 MET A 52 1.450 -4.778 11.250 1.00 1.74 H new ATOM 818 N ARG A 53 4.078 2.363 11.054 1.00 0.55 N ATOM 819 CA ARG A 53 4.350 3.718 11.524 1.00 0.74 C ATOM 820 C ARG A 53 3.193 4.671 11.189 1.00 0.68 C ATOM 821 O ARG A 53 2.846 5.522 12.004 1.00 0.81 O ATOM 822 CB ARG A 53 5.696 4.235 10.969 1.00 0.97 C ATOM 823 CG ARG A 53 6.628 4.782 12.060 1.00 1.38 C ATOM 824 CD ARG A 53 7.152 3.713 13.036 1.00 1.84 C ATOM 825 NE ARG A 53 8.258 2.905 12.486 1.00 2.33 N ATOM 826 CZ ARG A 53 9.006 2.073 13.232 1.00 3.56 C ATOM 827 NH1 ARG A 53 8.658 1.826 14.500 1.00 4.36 N ATOM 828 NH2 ARG A 53 10.100 1.498 12.733 1.00 4.33 N ATOM 0 H ARG A 53 4.827 1.960 10.491 1.00 0.55 H new ATOM 0 HA ARG A 53 4.433 3.686 12.610 1.00 0.74 H new ATOM 0 HB2 ARG A 53 6.200 3.425 10.442 1.00 0.97 H new ATOM 0 HB3 ARG A 53 5.503 5.020 10.238 1.00 0.97 H new ATOM 0 HG2 ARG A 53 7.478 5.272 11.584 1.00 1.38 H new ATOM 0 HG3 ARG A 53 6.096 5.546 12.627 1.00 1.38 H new ATOM 0 HD2 ARG A 53 7.489 4.201 13.950 1.00 1.84 H new ATOM 0 HD3 ARG A 53 6.331 3.051 13.312 1.00 1.84 H new ATOM 0 HE ARG A 53 8.465 2.982 11.490 1.00 2.33 H new ATOM 0 HH11 ARG A 53 7.829 2.268 14.897 1.00 4.36 H new ATOM 0 HH12 ARG A 53 9.222 1.196 15.070 1.00 4.36 H new ATOM 0 HH21 ARG A 53 10.382 1.687 11.771 1.00 4.33 H new ATOM 0 HH22 ARG A 53 10.656 0.869 13.313 1.00 4.33 H new ATOM 842 N THR A 54 2.596 4.524 10.003 1.00 0.56 N ATOM 843 CA THR A 54 1.466 5.343 9.577 1.00 0.53 C ATOM 844 C THR A 54 0.133 4.783 10.095 1.00 0.59 C ATOM 845 O THR A 54 -0.669 5.486 10.705 1.00 0.59 O ATOM 846 CB THR A 54 1.467 5.420 8.042 1.00 0.58 C ATOM 847 OG1 THR A 54 2.704 5.939 7.601 1.00 0.56 O ATOM 848 CG2 THR A 54 0.320 6.301 7.533 1.00 0.60 C ATOM 0 H THR A 54 2.886 3.831 9.312 1.00 0.56 H new ATOM 0 HA THR A 54 1.572 6.343 9.999 1.00 0.53 H new ATOM 0 HB THR A 54 1.324 4.416 7.643 1.00 0.58 H new ATOM 0 HG1 THR A 54 3.394 5.247 7.673 1.00 0.56 H new ATOM 0 HG21 THR A 54 0.345 6.338 6.444 1.00 0.60 H new ATOM 0 HG22 THR A 54 -0.632 5.884 7.860 1.00 0.60 H new ATOM 0 HG23 THR A 54 0.431 7.309 7.932 1.00 0.60 H new ATOM 856 N CYS A 55 -0.130 3.517 9.777 1.00 0.78 N ATOM 857 CA CYS A 55 -1.415 2.831 9.906 1.00 0.94 C ATOM 858 C CYS A 55 -1.653 2.323 11.332 1.00 0.99 C ATOM 859 O CYS A 55 -2.747 1.861 11.665 1.00 1.73 O ATOM 860 CB CYS A 55 -1.432 1.668 8.903 1.00 1.24 C ATOM 861 SG CYS A 55 -2.734 1.688 7.662 1.00 2.06 S ATOM 0 H CYS A 55 0.593 2.905 9.399 1.00 0.78 H new ATOM 0 HA CYS A 55 -2.221 3.532 9.692 1.00 0.94 H new ATOM 0 HB2 CYS A 55 -0.472 1.649 8.388 1.00 1.24 H new ATOM 0 HB3 CYS A 55 -1.511 0.737 9.464 1.00 1.24 H new