USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 281 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 29 THR OG1 : rot -102:sc= -0.0555 USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= -0.375 USER MOD Set 2.1: A 4 SER OG : rot -11:sc= 1.01 USER MOD Set 2.2: A 33 SER OG : rot 150:sc= -0.381 USER MOD Set 3.1: A 3 SER OG : rot 98:sc= 0.638 USER MOD Set 3.2: A 26 ASN : amide:sc= 0.305 K(o=1.8,f=1.1) USER MOD Set 3.3: A 27 SER OG : rot 102:sc= 0.819 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN :FLIP amide:sc= -1.74! C(o=-3.2!,f=-1.7!) USER MOD Single : A 20 SER OG : rot -159:sc= 0.577 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -1.84 K(o=-1.8,f=-4.1!) USER MOD Single : A 28 LYS NZ :NH3+ 151:sc= 1.25 (180deg=1.14) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.079) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl 159:sc= -2.6! (180deg=-4.01!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.068 10.252 -11.843 1.00 13.26 N ATOM 2 CA GLY A 1 3.117 9.687 -10.962 1.00 12.34 C ATOM 3 C GLY A 1 2.604 9.492 -9.552 1.00 11.62 C ATOM 4 O GLY A 1 2.638 10.416 -8.746 1.00 11.73 O ATOM 0 H1 GLY A 1 2.450 10.374 -12.803 1.00 13.26 H new ATOM 0 H2 GLY A 1 1.255 9.605 -11.874 1.00 13.26 H new ATOM 0 H3 GLY A 1 1.763 11.174 -11.472 1.00 13.26 H new ATOM 0 HA2 GLY A 1 3.456 8.732 -11.363 1.00 12.34 H new ATOM 0 HA3 GLY A 1 3.981 10.352 -10.948 1.00 12.34 H new ATOM 10 N SER A 2 2.112 8.303 -9.256 1.00 11.08 N ATOM 11 CA SER A 2 1.508 8.030 -7.963 1.00 10.58 C ATOM 12 C SER A 2 2.223 6.863 -7.291 1.00 9.52 C ATOM 13 O SER A 2 2.598 5.895 -7.959 1.00 9.38 O ATOM 14 CB SER A 2 0.027 7.710 -8.162 1.00 10.91 C ATOM 15 OG SER A 2 -0.540 8.564 -9.147 1.00 11.66 O ATOM 0 H SER A 2 2.119 7.508 -9.895 1.00 11.08 H new ATOM 0 HA SER A 2 1.602 8.904 -7.319 1.00 10.58 H new ATOM 0 HB2 SER A 2 -0.089 6.669 -8.465 1.00 10.91 H new ATOM 0 HB3 SER A 2 -0.506 7.829 -7.219 1.00 10.91 H new ATOM 0 HG SER A 2 -1.488 8.345 -9.263 1.00 11.66 H new ATOM 21 N SER A 3 2.423 6.957 -5.985 1.00 8.99 N ATOM 22 CA SER A 3 3.117 5.915 -5.246 1.00 8.10 C ATOM 23 C SER A 3 2.200 5.286 -4.204 1.00 7.32 C ATOM 24 O SER A 3 1.517 5.991 -3.465 1.00 7.43 O ATOM 25 CB SER A 3 4.365 6.499 -4.577 1.00 8.17 C ATOM 26 OG SER A 3 4.040 7.630 -3.771 1.00 8.81 O ATOM 0 H SER A 3 2.114 7.745 -5.416 1.00 8.99 H new ATOM 0 HA SER A 3 3.418 5.134 -5.944 1.00 8.10 H new ATOM 0 HB2 SER A 3 4.841 5.736 -3.961 1.00 8.17 H new ATOM 0 HB3 SER A 3 5.087 6.789 -5.340 1.00 8.17 H new ATOM 0 HG SER A 3 3.956 7.351 -2.835 1.00 8.81 H new ATOM 32 N SER A 4 2.175 3.955 -4.166 1.00 6.80 N ATOM 33 CA SER A 4 1.391 3.209 -3.179 1.00 6.24 C ATOM 34 C SER A 4 1.923 1.775 -3.070 1.00 5.32 C ATOM 35 O SER A 4 3.119 1.547 -3.219 1.00 5.30 O ATOM 36 CB SER A 4 -0.096 3.190 -3.549 1.00 6.97 C ATOM 37 OG SER A 4 -0.653 4.495 -3.569 1.00 7.63 O ATOM 0 H SER A 4 2.695 3.364 -4.815 1.00 6.80 H new ATOM 0 HA SER A 4 1.492 3.709 -2.216 1.00 6.24 H new ATOM 0 HB2 SER A 4 -0.221 2.727 -4.528 1.00 6.97 H new ATOM 0 HB3 SER A 4 -0.640 2.574 -2.833 1.00 6.97 H new ATOM 0 HG SER A 4 -0.017 5.128 -3.175 1.00 7.63 H new ATOM 43 N GLY A 5 1.033 0.814 -2.817 1.00 4.78 N ATOM 44 CA GLY A 5 1.444 -0.569 -2.606 1.00 4.00 C ATOM 45 C GLY A 5 2.142 -0.718 -1.283 1.00 3.06 C ATOM 46 O GLY A 5 2.599 0.276 -0.729 1.00 3.17 O ATOM 0 H GLY A 5 0.027 0.970 -2.754 1.00 4.78 H new ATOM 0 HA2 GLY A 5 0.572 -1.222 -2.639 1.00 4.00 H new ATOM 0 HA3 GLY A 5 2.108 -0.883 -3.411 1.00 4.00 H new ATOM 50 N LEU A 6 2.207 -1.918 -0.712 1.00 2.34 N ATOM 51 CA LEU A 6 3.124 -2.070 0.380 1.00 1.42 C ATOM 52 C LEU A 6 4.264 -3.027 0.054 1.00 1.24 C ATOM 53 O LEU A 6 4.125 -4.238 -0.126 1.00 1.77 O ATOM 54 CB LEU A 6 2.432 -2.340 1.721 1.00 0.81 C ATOM 55 CG LEU A 6 2.305 -3.787 2.222 1.00 0.51 C ATOM 56 CD1 LEU A 6 3.647 -4.332 2.674 1.00 0.68 C ATOM 57 CD2 LEU A 6 1.343 -3.864 3.387 1.00 0.69 C ATOM 0 H LEU A 6 1.668 -2.743 -0.975 1.00 2.34 H new ATOM 0 HA LEU A 6 3.600 -1.100 0.520 1.00 1.42 H new ATOM 0 HB2 LEU A 6 2.965 -1.774 2.485 1.00 0.81 H new ATOM 0 HB3 LEU A 6 1.426 -1.924 1.660 1.00 0.81 H new ATOM 0 HG LEU A 6 1.933 -4.384 1.389 1.00 0.51 H new ATOM 0 HD11 LEU A 6 3.524 -5.357 3.023 1.00 0.68 H new ATOM 0 HD12 LEU A 6 4.347 -4.314 1.839 1.00 0.68 H new ATOM 0 HD13 LEU A 6 4.035 -3.717 3.486 1.00 0.68 H new ATOM 0 HD21 LEU A 6 1.266 -4.896 3.728 1.00 0.69 H new ATOM 0 HD22 LEU A 6 1.708 -3.239 4.202 1.00 0.69 H new ATOM 0 HD23 LEU A 6 0.361 -3.512 3.072 1.00 0.69 H new ATOM 69 N PRO A 7 5.374 -2.372 -0.190 1.00 0.83 N ATOM 70 CA PRO A 7 6.727 -2.854 -0.061 1.00 0.65 C ATOM 71 C PRO A 7 7.237 -2.571 1.343 1.00 0.67 C ATOM 72 O PRO A 7 6.514 -2.006 2.170 1.00 0.62 O ATOM 73 CB PRO A 7 7.482 -2.003 -1.064 1.00 0.52 C ATOM 74 CG PRO A 7 6.752 -0.706 -1.077 1.00 0.83 C ATOM 75 CD PRO A 7 5.359 -0.982 -0.594 1.00 1.04 C ATOM 0 HA PRO A 7 6.831 -3.925 -0.232 1.00 0.65 H new ATOM 0 HB2 PRO A 7 8.523 -1.870 -0.768 1.00 0.52 H new ATOM 0 HB3 PRO A 7 7.488 -2.465 -2.051 1.00 0.52 H new ATOM 0 HG2 PRO A 7 7.246 0.021 -0.433 1.00 0.83 H new ATOM 0 HG3 PRO A 7 6.735 -0.283 -2.081 1.00 0.83 H new ATOM 0 HD2 PRO A 7 5.093 -0.331 0.239 1.00 1.04 H new ATOM 0 HD3 PRO A 7 4.626 -0.807 -1.381 1.00 1.04 H new ATOM 83 N PRO A 8 8.446 -3.019 1.655 1.00 0.96 N ATOM 84 CA PRO A 8 9.251 -2.414 2.703 1.00 1.13 C ATOM 85 C PRO A 8 8.970 -0.913 2.854 1.00 1.06 C ATOM 86 O PRO A 8 9.181 -0.148 1.909 1.00 1.14 O ATOM 87 CB PRO A 8 10.640 -2.615 2.109 1.00 1.39 C ATOM 88 CG PRO A 8 10.580 -3.975 1.499 1.00 1.49 C ATOM 89 CD PRO A 8 9.153 -4.153 1.027 1.00 1.24 C ATOM 0 HA PRO A 8 9.080 -2.835 3.694 1.00 1.13 H new ATOM 0 HB2 PRO A 8 10.869 -1.853 1.364 1.00 1.39 H new ATOM 0 HB3 PRO A 8 11.414 -2.555 2.874 1.00 1.39 H new ATOM 0 HG2 PRO A 8 11.280 -4.062 0.668 1.00 1.49 H new ATOM 0 HG3 PRO A 8 10.850 -4.742 2.225 1.00 1.49 H new ATOM 0 HD2 PRO A 8 9.081 -4.120 -0.060 1.00 1.24 H new ATOM 0 HD3 PRO A 8 8.740 -5.111 1.345 1.00 1.24 H new ATOM 97 N GLY A 9 8.488 -0.498 4.018 1.00 1.07 N ATOM 98 CA GLY A 9 8.260 0.916 4.247 1.00 1.24 C ATOM 99 C GLY A 9 6.799 1.345 4.189 1.00 1.02 C ATOM 100 O GLY A 9 6.455 2.418 4.681 1.00 1.28 O ATOM 0 H GLY A 9 8.253 -1.108 4.801 1.00 1.07 H new ATOM 0 HA2 GLY A 9 8.663 1.181 5.224 1.00 1.24 H new ATOM 0 HA3 GLY A 9 8.821 1.485 3.506 1.00 1.24 H new ATOM 104 N TRP A 10 5.938 0.527 3.600 1.00 0.68 N ATOM 105 CA TRP A 10 4.569 0.955 3.292 1.00 0.51 C ATOM 106 C TRP A 10 3.541 0.034 3.942 1.00 0.49 C ATOM 107 O TRP A 10 3.888 -1.052 4.403 1.00 0.68 O ATOM 108 CB TRP A 10 4.368 0.964 1.776 1.00 0.39 C ATOM 109 CG TRP A 10 5.374 1.782 1.011 1.00 0.96 C ATOM 110 CD1 TRP A 10 6.737 1.722 1.102 1.00 1.71 C ATOM 111 CD2 TRP A 10 5.094 2.729 -0.014 1.00 1.00 C ATOM 112 NE1 TRP A 10 7.314 2.617 0.241 1.00 2.22 N ATOM 113 CE2 TRP A 10 6.327 3.247 -0.458 1.00 1.77 C ATOM 114 CE3 TRP A 10 3.920 3.213 -0.583 1.00 0.67 C ATOM 115 CZ2 TRP A 10 6.416 4.212 -1.446 1.00 2.02 C ATOM 116 CZ3 TRP A 10 4.016 4.165 -1.570 1.00 0.89 C ATOM 117 CH2 TRP A 10 5.254 4.660 -1.989 1.00 1.50 C ATOM 0 H TRP A 10 6.155 -0.431 3.325 1.00 0.68 H new ATOM 0 HA TRP A 10 4.425 1.958 3.693 1.00 0.51 H new ATOM 0 HB2 TRP A 10 4.404 -0.063 1.413 1.00 0.39 H new ATOM 0 HB3 TRP A 10 3.370 1.344 1.558 1.00 0.39 H new ATOM 0 HD1 TRP A 10 7.282 1.062 1.760 1.00 1.71 H new ATOM 0 HE1 TRP A 10 8.315 2.784 0.139 1.00 2.22 H new ATOM 0 HE3 TRP A 10 2.957 2.849 -0.257 1.00 0.67 H new ATOM 0 HZ2 TRP A 10 7.372 4.594 -1.773 1.00 2.02 H new ATOM 0 HZ3 TRP A 10 3.114 4.539 -2.032 1.00 0.89 H new ATOM 0 HH2 TRP A 10 5.288 5.415 -2.761 1.00 1.50 H new ATOM 128 N GLU A 11 2.271 0.458 3.965 1.00 0.47 N ATOM 129 CA GLU A 11 1.218 -0.352 4.579 1.00 0.55 C ATOM 130 C GLU A 11 0.023 -0.523 3.639 1.00 0.39 C ATOM 131 O GLU A 11 -0.169 0.260 2.713 1.00 0.49 O ATOM 132 CB GLU A 11 0.746 0.272 5.897 1.00 0.80 C ATOM 133 CG GLU A 11 1.321 -0.377 7.146 1.00 1.03 C ATOM 134 CD GLU A 11 2.820 -0.222 7.248 1.00 1.15 C ATOM 135 OE1 GLU A 11 3.301 0.929 7.259 1.00 1.30 O ATOM 136 OE2 GLU A 11 3.525 -1.249 7.324 1.00 1.59 O ATOM 0 H GLU A 11 1.953 1.344 3.571 1.00 0.47 H new ATOM 0 HA GLU A 11 1.646 -1.334 4.780 1.00 0.55 H new ATOM 0 HB2 GLU A 11 1.010 1.329 5.898 1.00 0.80 H new ATOM 0 HB3 GLU A 11 -0.342 0.215 5.942 1.00 0.80 H new ATOM 0 HG2 GLU A 11 0.854 0.063 8.027 1.00 1.03 H new ATOM 0 HG3 GLU A 11 1.069 -1.437 7.148 1.00 1.03 H new ATOM 143 N GLU A 12 -0.764 -1.566 3.875 1.00 0.37 N ATOM 144 CA GLU A 12 -1.986 -1.803 3.119 1.00 0.36 C ATOM 145 C GLU A 12 -3.172 -1.891 4.073 1.00 0.37 C ATOM 146 O GLU A 12 -3.051 -2.458 5.161 1.00 0.44 O ATOM 147 CB GLU A 12 -1.864 -3.097 2.311 1.00 0.43 C ATOM 148 CG GLU A 12 -1.926 -4.365 3.156 1.00 0.65 C ATOM 149 CD GLU A 12 -1.754 -5.626 2.341 1.00 0.64 C ATOM 150 OE1 GLU A 12 -2.644 -5.932 1.524 1.00 1.04 O ATOM 151 OE2 GLU A 12 -0.733 -6.321 2.525 1.00 0.94 O ATOM 0 H GLU A 12 -0.574 -2.267 4.591 1.00 0.37 H new ATOM 0 HA GLU A 12 -2.144 -0.974 2.429 1.00 0.36 H new ATOM 0 HB2 GLU A 12 -2.663 -3.127 1.570 1.00 0.43 H new ATOM 0 HB3 GLU A 12 -0.922 -3.084 1.763 1.00 0.43 H new ATOM 0 HG2 GLU A 12 -1.150 -4.324 3.920 1.00 0.65 H new ATOM 0 HG3 GLU A 12 -2.883 -4.402 3.676 1.00 0.65 H new ATOM 158 N LYS A 13 -4.303 -1.326 3.678 1.00 0.35 N ATOM 159 CA LYS A 13 -5.491 -1.324 4.520 1.00 0.39 C ATOM 160 C LYS A 13 -6.718 -1.722 3.703 1.00 0.37 C ATOM 161 O LYS A 13 -7.109 -1.023 2.767 1.00 0.46 O ATOM 162 CB LYS A 13 -5.693 0.054 5.166 1.00 0.46 C ATOM 163 CG LYS A 13 -4.520 0.497 6.029 1.00 0.62 C ATOM 164 CD LYS A 13 -4.205 -0.540 7.094 1.00 0.79 C ATOM 165 CE LYS A 13 -2.806 -0.364 7.666 1.00 1.00 C ATOM 166 NZ LYS A 13 -2.714 0.837 8.531 1.00 1.62 N ATOM 0 H LYS A 13 -4.424 -0.862 2.778 1.00 0.35 H new ATOM 0 HA LYS A 13 -5.354 -2.055 5.317 1.00 0.39 H new ATOM 0 HB2 LYS A 13 -5.857 0.794 4.382 1.00 0.46 H new ATOM 0 HB3 LYS A 13 -6.595 0.031 5.777 1.00 0.46 H new ATOM 0 HG2 LYS A 13 -3.643 0.658 5.402 1.00 0.62 H new ATOM 0 HG3 LYS A 13 -4.752 1.451 6.503 1.00 0.62 H new ATOM 0 HD2 LYS A 13 -4.937 -0.467 7.898 1.00 0.79 H new ATOM 0 HD3 LYS A 13 -4.299 -1.538 6.667 1.00 0.79 H new ATOM 0 HE2 LYS A 13 -2.534 -1.249 8.242 1.00 1.00 H new ATOM 0 HE3 LYS A 13 -2.087 -0.281 6.851 1.00 1.00 H new ATOM 0 HZ1 LYS A 13 -1.746 0.924 8.902 1.00 1.62 H new ATOM 0 HZ2 LYS A 13 -2.949 1.684 7.975 1.00 1.62 H new ATOM 0 HZ3 LYS A 13 -3.382 0.746 9.323 1.00 1.62 H new ATOM 180 N GLN A 14 -7.318 -2.846 4.066 1.00 0.35 N ATOM 181 CA GLN A 14 -8.459 -3.380 3.338 1.00 0.38 C ATOM 182 C GLN A 14 -9.761 -2.786 3.865 1.00 0.45 C ATOM 183 O GLN A 14 -9.794 -2.222 4.961 1.00 0.61 O ATOM 184 CB GLN A 14 -8.494 -4.919 3.422 1.00 0.43 C ATOM 185 CG GLN A 14 -8.744 -5.498 4.819 1.00 0.96 C ATOM 186 CD GLN A 14 -7.631 -5.226 5.817 1.00 1.01 C ATOM 187 OE1 GLN A 14 -7.757 -4.138 6.560 1.00 1.55 O flip ATOM 188 NE2 GLN A 14 -6.671 -5.991 5.922 1.00 0.96 N flip ATOM 0 H GLN A 14 -7.031 -3.409 4.866 1.00 0.35 H new ATOM 0 HA GLN A 14 -8.352 -3.099 2.290 1.00 0.38 H new ATOM 0 HB2 GLN A 14 -9.272 -5.284 2.752 1.00 0.43 H new ATOM 0 HB3 GLN A 14 -7.545 -5.307 3.051 1.00 0.43 H new ATOM 0 HG2 GLN A 14 -9.675 -5.086 5.209 1.00 0.96 H new ATOM 0 HG3 GLN A 14 -8.884 -6.576 4.733 1.00 0.96 H new ATOM 0 HE21 GLN A 14 -6.612 -6.819 5.330 1.00 0.96 H new ATOM 0 HE22 GLN A 14 -5.935 -5.796 6.601 1.00 0.96 H new ATOM 197 N ASP A 15 -10.819 -2.907 3.075 1.00 0.63 N ATOM 198 CA ASP A 15 -12.131 -2.382 3.443 1.00 0.69 C ATOM 199 C ASP A 15 -13.009 -3.491 4.025 1.00 1.52 C ATOM 200 O ASP A 15 -12.503 -4.534 4.444 1.00 2.16 O ATOM 201 CB ASP A 15 -12.815 -1.765 2.216 1.00 0.85 C ATOM 202 CG ASP A 15 -13.357 -2.806 1.256 1.00 1.82 C ATOM 203 OD1 ASP A 15 -12.618 -3.751 0.925 1.00 2.58 O ATOM 204 OD2 ASP A 15 -14.516 -2.671 0.812 1.00 2.34 O ATOM 0 H ASP A 15 -10.795 -3.369 2.166 1.00 0.63 H new ATOM 0 HA ASP A 15 -11.994 -1.611 4.201 1.00 0.69 H new ATOM 0 HB2 ASP A 15 -13.631 -1.123 2.546 1.00 0.85 H new ATOM 0 HB3 ASP A 15 -12.102 -1.130 1.690 1.00 0.85 H new ATOM 209 N ASP A 16 -14.324 -3.264 4.057 1.00 1.82 N ATOM 210 CA ASP A 16 -15.261 -4.255 4.575 1.00 2.49 C ATOM 211 C ASP A 16 -15.424 -5.423 3.600 1.00 2.10 C ATOM 212 O ASP A 16 -15.647 -6.561 4.016 1.00 2.64 O ATOM 213 CB ASP A 16 -16.629 -3.619 4.855 1.00 3.13 C ATOM 214 CG ASP A 16 -17.296 -3.064 3.613 1.00 3.66 C ATOM 215 OD1 ASP A 16 -16.937 -1.950 3.179 1.00 4.07 O ATOM 216 OD2 ASP A 16 -18.181 -3.744 3.060 1.00 4.05 O ATOM 0 H ASP A 16 -14.761 -2.402 3.730 1.00 1.82 H new ATOM 0 HA ASP A 16 -14.850 -4.636 5.510 1.00 2.49 H new ATOM 0 HB2 ASP A 16 -17.283 -4.364 5.308 1.00 3.13 H new ATOM 0 HB3 ASP A 16 -16.507 -2.817 5.583 1.00 3.13 H new ATOM 221 N ARG A 17 -15.301 -5.140 2.305 1.00 1.36 N ATOM 222 CA ARG A 17 -15.473 -6.162 1.275 1.00 1.21 C ATOM 223 C ARG A 17 -14.242 -7.054 1.182 1.00 1.22 C ATOM 224 O ARG A 17 -14.353 -8.257 0.940 1.00 1.90 O ATOM 225 CB ARG A 17 -15.760 -5.512 -0.079 1.00 1.13 C ATOM 226 CG ARG A 17 -17.037 -4.712 -0.102 1.00 1.48 C ATOM 227 CD ARG A 17 -17.261 -4.056 -1.455 1.00 2.03 C ATOM 228 NE ARG A 17 -17.313 -5.041 -2.536 1.00 2.32 N ATOM 229 CZ ARG A 17 -17.322 -4.731 -3.833 1.00 2.86 C ATOM 230 NH1 ARG A 17 -17.318 -3.455 -4.212 1.00 3.27 N ATOM 231 NH2 ARG A 17 -17.346 -5.707 -4.742 1.00 3.41 N ATOM 0 H ARG A 17 -15.083 -4.211 1.944 1.00 1.36 H new ATOM 0 HA ARG A 17 -16.324 -6.783 1.554 1.00 1.21 H new ATOM 0 HB2 ARG A 17 -14.927 -4.861 -0.344 1.00 1.13 H new ATOM 0 HB3 ARG A 17 -15.813 -6.288 -0.842 1.00 1.13 H new ATOM 0 HG2 ARG A 17 -17.879 -5.363 0.131 1.00 1.48 H new ATOM 0 HG3 ARG A 17 -17.002 -3.946 0.673 1.00 1.48 H new ATOM 0 HD2 ARG A 17 -18.192 -3.490 -1.434 1.00 2.03 H new ATOM 0 HD3 ARG A 17 -16.459 -3.344 -1.651 1.00 2.03 H new ATOM 0 HE ARG A 17 -17.344 -6.028 -2.281 1.00 2.32 H new ATOM 0 HH11 ARG A 17 -17.308 -2.715 -3.510 1.00 3.27 H new ATOM 0 HH12 ARG A 17 -17.325 -3.218 -5.204 1.00 3.27 H new ATOM 0 HH21 ARG A 17 -17.357 -6.682 -4.443 1.00 3.41 H new ATOM 0 HH22 ARG A 17 -17.353 -5.478 -5.736 1.00 3.41 H new ATOM 245 N GLY A 18 -13.069 -6.463 1.366 1.00 0.78 N ATOM 246 CA GLY A 18 -11.850 -7.242 1.367 1.00 0.86 C ATOM 247 C GLY A 18 -10.869 -6.803 0.304 1.00 0.69 C ATOM 248 O GLY A 18 -9.958 -7.552 -0.053 1.00 0.97 O ATOM 0 H GLY A 18 -12.941 -5.462 1.514 1.00 0.78 H new ATOM 0 HA2 GLY A 18 -11.376 -7.164 2.346 1.00 0.86 H new ATOM 0 HA3 GLY A 18 -12.096 -8.293 1.215 1.00 0.86 H new ATOM 252 N ARG A 19 -11.039 -5.586 -0.200 1.00 0.47 N ATOM 253 CA ARG A 19 -10.111 -5.042 -1.181 1.00 0.51 C ATOM 254 C ARG A 19 -9.136 -4.095 -0.481 1.00 0.37 C ATOM 255 O ARG A 19 -9.510 -3.024 0.001 1.00 0.38 O ATOM 256 CB ARG A 19 -10.856 -4.356 -2.342 1.00 0.77 C ATOM 257 CG ARG A 19 -11.686 -3.157 -1.947 1.00 1.08 C ATOM 258 CD ARG A 19 -12.796 -2.907 -2.950 1.00 1.48 C ATOM 259 NE ARG A 19 -12.295 -2.804 -4.322 1.00 2.10 N ATOM 260 CZ ARG A 19 -12.688 -1.875 -5.190 1.00 3.01 C ATOM 261 NH1 ARG A 19 -13.563 -0.945 -4.829 1.00 3.51 N ATOM 262 NH2 ARG A 19 -12.213 -1.881 -6.425 1.00 3.82 N ATOM 0 H ARG A 19 -11.805 -4.962 0.053 1.00 0.47 H new ATOM 0 HA ARG A 19 -9.541 -5.857 -1.627 1.00 0.51 H new ATOM 0 HB2 ARG A 19 -10.126 -4.044 -3.089 1.00 0.77 H new ATOM 0 HB3 ARG A 19 -11.507 -5.088 -2.820 1.00 0.77 H new ATOM 0 HG2 ARG A 19 -12.115 -3.318 -0.958 1.00 1.08 H new ATOM 0 HG3 ARG A 19 -11.048 -2.276 -1.879 1.00 1.08 H new ATOM 0 HD2 ARG A 19 -13.524 -3.716 -2.892 1.00 1.48 H new ATOM 0 HD3 ARG A 19 -13.319 -1.988 -2.687 1.00 1.48 H new ATOM 0 HE ARG A 19 -11.602 -3.486 -4.631 1.00 2.10 H new ATOM 0 HH11 ARG A 19 -13.939 -0.939 -3.881 1.00 3.51 H new ATOM 0 HH12 ARG A 19 -13.860 -0.236 -5.500 1.00 3.51 H new ATOM 0 HH21 ARG A 19 -11.546 -2.598 -6.711 1.00 3.82 H new ATOM 0 HH22 ARG A 19 -12.514 -1.169 -7.091 1.00 3.82 H new ATOM 276 N SER A 20 -7.891 -4.525 -0.382 1.00 0.43 N ATOM 277 CA SER A 20 -6.887 -3.799 0.364 1.00 0.44 C ATOM 278 C SER A 20 -6.257 -2.702 -0.490 1.00 0.45 C ATOM 279 O SER A 20 -5.537 -2.978 -1.450 1.00 0.55 O ATOM 280 CB SER A 20 -5.825 -4.785 0.865 1.00 0.57 C ATOM 281 OG SER A 20 -4.848 -4.149 1.668 1.00 1.46 O ATOM 0 H SER A 20 -7.552 -5.384 -0.815 1.00 0.43 H new ATOM 0 HA SER A 20 -7.357 -3.312 1.219 1.00 0.44 H new ATOM 0 HB2 SER A 20 -6.307 -5.576 1.439 1.00 0.57 H new ATOM 0 HB3 SER A 20 -5.340 -5.260 0.012 1.00 0.57 H new ATOM 0 HG SER A 20 -4.034 -4.694 1.686 1.00 1.46 H new ATOM 287 N TYR A 21 -6.558 -1.455 -0.164 1.00 0.44 N ATOM 288 CA TYR A 21 -5.898 -0.338 -0.814 1.00 0.45 C ATOM 289 C TYR A 21 -4.708 0.095 0.013 1.00 0.43 C ATOM 290 O TYR A 21 -4.721 0.013 1.240 1.00 0.64 O ATOM 291 CB TYR A 21 -6.847 0.835 -1.084 1.00 0.49 C ATOM 292 CG TYR A 21 -7.892 1.074 -0.018 1.00 0.53 C ATOM 293 CD1 TYR A 21 -7.599 1.851 1.097 1.00 0.74 C ATOM 294 CD2 TYR A 21 -9.159 0.511 -0.106 1.00 0.58 C ATOM 295 CE1 TYR A 21 -8.532 2.060 2.092 1.00 0.92 C ATOM 296 CE2 TYR A 21 -10.099 0.710 0.887 1.00 0.74 C ATOM 297 CZ TYR A 21 -9.846 1.539 1.906 1.00 0.91 C ATOM 298 OH TYR A 21 -10.717 1.676 2.978 1.00 1.13 O ATOM 0 H TYR A 21 -7.248 -1.194 0.540 1.00 0.44 H new ATOM 0 HA TYR A 21 -5.555 -0.675 -1.792 1.00 0.45 H new ATOM 0 HB2 TYR A 21 -6.254 1.742 -1.199 1.00 0.49 H new ATOM 0 HB3 TYR A 21 -7.353 0.662 -2.034 1.00 0.49 H new ATOM 0 HD1 TYR A 21 -6.621 2.300 1.186 1.00 0.74 H new ATOM 0 HD2 TYR A 21 -9.413 -0.092 -0.965 1.00 0.58 H new ATOM 0 HE1 TYR A 21 -8.274 2.604 2.988 1.00 0.92 H new ATOM 0 HE2 TYR A 21 -11.046 0.192 0.840 1.00 0.74 H new ATOM 0 HH TYR A 21 -11.586 1.288 2.745 1.00 1.13 H new ATOM 308 N TYR A 22 -3.686 0.556 -0.664 1.00 0.30 N ATOM 309 CA TYR A 22 -2.395 0.754 -0.044 1.00 0.30 C ATOM 310 C TYR A 22 -2.243 2.176 0.473 1.00 0.35 C ATOM 311 O TYR A 22 -2.600 3.144 -0.217 1.00 0.48 O ATOM 312 CB TYR A 22 -1.316 0.447 -1.063 1.00 0.43 C ATOM 313 CG TYR A 22 -1.490 -0.903 -1.725 1.00 0.38 C ATOM 314 CD1 TYR A 22 -1.231 -2.079 -1.036 1.00 0.49 C ATOM 315 CD2 TYR A 22 -1.915 -0.994 -3.044 1.00 0.42 C ATOM 316 CE1 TYR A 22 -1.381 -3.308 -1.645 1.00 0.59 C ATOM 317 CE2 TYR A 22 -2.066 -2.217 -3.661 1.00 0.51 C ATOM 318 CZ TYR A 22 -1.799 -3.373 -2.957 1.00 0.57 C ATOM 319 OH TYR A 22 -1.940 -4.592 -3.571 1.00 0.73 O ATOM 0 H TYR A 22 -3.722 0.804 -1.653 1.00 0.30 H new ATOM 0 HA TYR A 22 -2.304 0.085 0.811 1.00 0.30 H new ATOM 0 HB2 TYR A 22 -1.316 1.223 -1.829 1.00 0.43 H new ATOM 0 HB3 TYR A 22 -0.342 0.482 -0.574 1.00 0.43 H new ATOM 0 HD1 TYR A 22 -0.907 -2.032 -0.007 1.00 0.49 H new ATOM 0 HD2 TYR A 22 -2.131 -0.091 -3.596 1.00 0.42 H new ATOM 0 HE1 TYR A 22 -1.172 -4.215 -1.097 1.00 0.59 H new ATOM 0 HE2 TYR A 22 -2.391 -2.270 -4.689 1.00 0.51 H new ATOM 0 HH TYR A 22 -2.243 -4.460 -4.494 1.00 0.73 H new ATOM 329 N VAL A 23 -1.725 2.296 1.688 1.00 0.42 N ATOM 330 CA VAL A 23 -1.407 3.595 2.242 1.00 0.57 C ATOM 331 C VAL A 23 0.087 3.873 2.090 1.00 0.31 C ATOM 332 O VAL A 23 0.955 3.138 2.604 1.00 0.54 O ATOM 333 CB VAL A 23 -1.867 3.754 3.715 1.00 1.01 C ATOM 334 CG1 VAL A 23 -1.375 2.602 4.573 1.00 1.96 C ATOM 335 CG2 VAL A 23 -1.404 5.096 4.284 1.00 2.01 C ATOM 0 H VAL A 23 -1.518 1.509 2.303 1.00 0.42 H new ATOM 0 HA VAL A 23 -1.967 4.338 1.675 1.00 0.57 H new ATOM 0 HB VAL A 23 -2.957 3.735 3.730 1.00 1.01 H new ATOM 0 HG11 VAL A 23 -1.714 2.742 5.600 1.00 1.96 H new ATOM 0 HG12 VAL A 23 -1.772 1.664 4.185 1.00 1.96 H new ATOM 0 HG13 VAL A 23 -0.286 2.572 4.551 1.00 1.96 H new ATOM 0 HG21 VAL A 23 -1.737 5.187 5.318 1.00 2.01 H new ATOM 0 HG22 VAL A 23 -0.316 5.151 4.247 1.00 2.01 H new ATOM 0 HG23 VAL A 23 -1.828 5.908 3.693 1.00 2.01 H new ATOM 345 N ASP A 24 0.349 4.930 1.344 1.00 0.31 N ATOM 346 CA ASP A 24 1.678 5.332 0.941 1.00 0.46 C ATOM 347 C ASP A 24 2.369 6.171 2.012 1.00 0.37 C ATOM 348 O ASP A 24 1.851 7.195 2.457 1.00 0.37 O ATOM 349 CB ASP A 24 1.550 6.105 -0.376 1.00 0.89 C ATOM 350 CG ASP A 24 2.563 7.217 -0.527 1.00 1.10 C ATOM 351 OD1 ASP A 24 3.739 6.904 -0.741 1.00 1.38 O ATOM 352 OD2 ASP A 24 2.194 8.398 -0.433 1.00 1.28 O ATOM 0 H ASP A 24 -0.381 5.549 0.993 1.00 0.31 H new ATOM 0 HA ASP A 24 2.303 4.450 0.803 1.00 0.46 H new ATOM 0 HB2 ASP A 24 1.660 5.409 -1.208 1.00 0.89 H new ATOM 0 HB3 ASP A 24 0.547 6.527 -0.444 1.00 0.89 H new ATOM 357 N HIS A 25 3.527 5.704 2.454 1.00 0.46 N ATOM 358 CA HIS A 25 4.330 6.435 3.430 1.00 0.47 C ATOM 359 C HIS A 25 5.206 7.496 2.766 1.00 0.43 C ATOM 360 O HIS A 25 5.689 8.408 3.433 1.00 0.41 O ATOM 361 CB HIS A 25 5.207 5.480 4.241 1.00 0.69 C ATOM 362 CG HIS A 25 4.477 4.760 5.333 1.00 0.70 C ATOM 363 ND1 HIS A 25 4.576 5.112 6.657 1.00 1.05 N ATOM 364 CD2 HIS A 25 3.652 3.690 5.297 1.00 0.61 C ATOM 365 CE1 HIS A 25 3.850 4.290 7.388 1.00 1.04 C ATOM 366 NE2 HIS A 25 3.276 3.413 6.587 1.00 0.72 N ATOM 0 H HIS A 25 3.935 4.819 2.153 1.00 0.46 H new ATOM 0 HA HIS A 25 3.632 6.938 4.099 1.00 0.47 H new ATOM 0 HB2 HIS A 25 5.646 4.745 3.566 1.00 0.69 H new ATOM 0 HB3 HIS A 25 6.031 6.043 4.679 1.00 0.69 H new ATOM 0 HD2 HIS A 25 3.345 3.151 4.413 1.00 0.61 H new ATOM 0 HE1 HIS A 25 3.743 4.328 8.462 1.00 1.04 H new ATOM 0 HE2 HIS A 25 2.657 2.656 6.878 1.00 0.72 H new ATOM 375 N ASN A 26 5.400 7.383 1.459 1.00 0.59 N ATOM 376 CA ASN A 26 6.333 8.252 0.741 1.00 0.71 C ATOM 377 C ASN A 26 5.742 9.645 0.520 1.00 0.61 C ATOM 378 O ASN A 26 6.357 10.651 0.881 1.00 0.59 O ATOM 379 CB ASN A 26 6.736 7.609 -0.599 1.00 0.96 C ATOM 380 CG ASN A 26 7.595 8.514 -1.465 1.00 1.31 C ATOM 381 OD1 ASN A 26 8.822 8.503 -1.360 1.00 1.52 O ATOM 382 ND2 ASN A 26 6.962 9.282 -2.340 1.00 1.50 N ATOM 0 H ASN A 26 4.925 6.699 0.871 1.00 0.59 H new ATOM 0 HA ASN A 26 7.226 8.370 1.355 1.00 0.71 H new ATOM 0 HB2 ASN A 26 7.279 6.684 -0.402 1.00 0.96 H new ATOM 0 HB3 ASN A 26 5.835 7.339 -1.150 1.00 0.96 H new ATOM 0 HD21 ASN A 26 7.493 9.894 -2.959 1.00 1.50 H new ATOM 0 HD22 ASN A 26 5.944 9.261 -2.394 1.00 1.50 H new ATOM 389 N SER A 27 4.552 9.702 -0.058 1.00 0.67 N ATOM 390 CA SER A 27 3.898 10.974 -0.342 1.00 0.77 C ATOM 391 C SER A 27 2.798 11.248 0.685 1.00 0.72 C ATOM 392 O SER A 27 2.263 12.358 0.760 1.00 0.95 O ATOM 393 CB SER A 27 3.310 10.945 -1.755 1.00 1.09 C ATOM 394 OG SER A 27 4.225 10.364 -2.678 1.00 1.92 O ATOM 0 H SER A 27 4.017 8.881 -0.341 1.00 0.67 H new ATOM 0 HA SER A 27 4.634 11.775 -0.278 1.00 0.77 H new ATOM 0 HB2 SER A 27 2.380 10.377 -1.754 1.00 1.09 H new ATOM 0 HB3 SER A 27 3.064 11.959 -2.071 1.00 1.09 H new ATOM 0 HG SER A 27 3.953 9.443 -2.872 1.00 1.92 H new ATOM 400 N LYS A 28 2.492 10.215 1.478 1.00 0.52 N ATOM 401 CA LYS A 28 1.456 10.264 2.510 1.00 0.64 C ATOM 402 C LYS A 28 0.058 10.252 1.886 1.00 0.98 C ATOM 403 O LYS A 28 -0.874 10.889 2.391 1.00 1.21 O ATOM 404 CB LYS A 28 1.624 11.476 3.446 1.00 0.82 C ATOM 405 CG LYS A 28 2.790 11.358 4.429 1.00 0.75 C ATOM 406 CD LYS A 28 4.138 11.527 3.748 1.00 1.46 C ATOM 407 CE LYS A 28 5.285 11.528 4.750 1.00 1.85 C ATOM 408 NZ LYS A 28 5.469 10.204 5.404 1.00 2.58 N ATOM 0 H LYS A 28 2.963 9.312 1.419 1.00 0.52 H new ATOM 0 HA LYS A 28 1.572 9.367 3.118 1.00 0.64 H new ATOM 0 HB2 LYS A 28 1.765 12.371 2.840 1.00 0.82 H new ATOM 0 HB3 LYS A 28 0.702 11.615 4.010 1.00 0.82 H new ATOM 0 HG2 LYS A 28 2.682 12.112 5.209 1.00 0.75 H new ATOM 0 HG3 LYS A 28 2.752 10.385 4.919 1.00 0.75 H new ATOM 0 HD2 LYS A 28 4.285 10.721 3.029 1.00 1.46 H new ATOM 0 HD3 LYS A 28 4.146 12.461 3.186 1.00 1.46 H new ATOM 0 HE2 LYS A 28 6.207 11.810 4.242 1.00 1.85 H new ATOM 0 HE3 LYS A 28 5.097 12.284 5.513 1.00 1.85 H new ATOM 0 HZ1 LYS A 28 6.468 10.082 5.667 1.00 2.58 H new ATOM 0 HZ2 LYS A 28 4.878 10.154 6.258 1.00 2.58 H new ATOM 0 HZ3 LYS A 28 5.190 9.449 4.745 1.00 2.58 H new ATOM 422 N THR A 29 -0.087 9.505 0.792 1.00 1.20 N ATOM 423 CA THR A 29 -1.382 9.338 0.143 1.00 1.66 C ATOM 424 C THR A 29 -1.924 7.923 0.379 1.00 1.20 C ATOM 425 O THR A 29 -1.287 7.106 1.043 1.00 0.65 O ATOM 426 CB THR A 29 -1.293 9.620 -1.379 1.00 2.17 C ATOM 427 OG1 THR A 29 -2.606 9.693 -1.963 1.00 3.10 O ATOM 428 CG2 THR A 29 -0.488 8.545 -2.095 1.00 1.68 C ATOM 0 H THR A 29 0.678 9.006 0.338 1.00 1.20 H new ATOM 0 HA THR A 29 -2.066 10.062 0.585 1.00 1.66 H new ATOM 0 HB THR A 29 -0.788 10.579 -1.500 1.00 2.17 H new ATOM 0 HG1 THR A 29 -2.800 8.857 -2.436 1.00 3.10 H new ATOM 0 HG21 THR A 29 -0.444 8.772 -3.160 1.00 1.68 H new ATOM 0 HG22 THR A 29 0.523 8.516 -1.688 1.00 1.68 H new ATOM 0 HG23 THR A 29 -0.965 7.576 -1.950 1.00 1.68 H new ATOM 436 N THR A 30 -3.112 7.644 -0.135 1.00 1.67 N ATOM 437 CA THR A 30 -3.693 6.309 -0.056 1.00 1.54 C ATOM 438 C THR A 30 -4.445 6.008 -1.349 1.00 1.27 C ATOM 439 O THR A 30 -5.535 6.538 -1.575 1.00 2.23 O ATOM 440 CB THR A 30 -4.643 6.179 1.156 1.00 2.60 C ATOM 441 OG1 THR A 30 -3.978 6.625 2.346 1.00 3.45 O ATOM 442 CG2 THR A 30 -5.098 4.740 1.340 1.00 2.87 C ATOM 0 H THR A 30 -3.697 8.328 -0.615 1.00 1.67 H new ATOM 0 HA THR A 30 -2.887 5.588 0.077 1.00 1.54 H new ATOM 0 HB THR A 30 -5.519 6.799 0.969 1.00 2.60 H new ATOM 0 HG1 THR A 30 -4.585 6.542 3.111 1.00 3.45 H new ATOM 0 HG21 THR A 30 -5.765 4.676 2.199 1.00 2.87 H new ATOM 0 HG22 THR A 30 -5.625 4.408 0.446 1.00 2.87 H new ATOM 0 HG23 THR A 30 -4.230 4.102 1.507 1.00 2.87 H new ATOM 450 N THR A 31 -3.856 5.183 -2.210 1.00 0.54 N ATOM 451 CA THR A 31 -4.399 4.953 -3.551 1.00 0.73 C ATOM 452 C THR A 31 -3.941 3.584 -4.076 1.00 0.49 C ATOM 453 O THR A 31 -3.262 2.845 -3.358 1.00 1.28 O ATOM 454 CB THR A 31 -3.938 6.075 -4.520 1.00 1.83 C ATOM 455 OG1 THR A 31 -3.994 7.344 -3.853 1.00 2.65 O ATOM 456 CG2 THR A 31 -4.825 6.133 -5.756 1.00 2.33 C ATOM 0 H THR A 31 -3.003 4.662 -2.006 1.00 0.54 H new ATOM 0 HA THR A 31 -5.487 4.966 -3.494 1.00 0.73 H new ATOM 0 HB THR A 31 -2.916 5.853 -4.828 1.00 1.83 H new ATOM 0 HG1 THR A 31 -3.701 8.049 -4.467 1.00 2.65 H new ATOM 0 HG21 THR A 31 -4.478 6.928 -6.416 1.00 2.33 H new ATOM 0 HG22 THR A 31 -4.779 5.179 -6.282 1.00 2.33 H new ATOM 0 HG23 THR A 31 -5.854 6.333 -5.457 1.00 2.33 H new ATOM 464 N TRP A 32 -4.323 3.227 -5.303 1.00 0.69 N ATOM 465 CA TRP A 32 -3.832 1.998 -5.907 1.00 0.54 C ATOM 466 C TRP A 32 -2.663 2.333 -6.833 1.00 0.41 C ATOM 467 O TRP A 32 -2.852 2.718 -7.989 1.00 0.49 O ATOM 468 CB TRP A 32 -4.947 1.305 -6.706 1.00 0.71 C ATOM 469 CG TRP A 32 -6.270 1.270 -6.000 1.00 1.23 C ATOM 470 CD1 TRP A 32 -7.189 2.278 -5.958 1.00 2.50 C ATOM 471 CD2 TRP A 32 -6.832 0.183 -5.251 1.00 0.67 C ATOM 472 NE1 TRP A 32 -8.280 1.895 -5.222 1.00 2.66 N ATOM 473 CE2 TRP A 32 -8.089 0.613 -4.778 1.00 1.50 C ATOM 474 CE3 TRP A 32 -6.400 -1.107 -4.930 1.00 1.04 C ATOM 475 CZ2 TRP A 32 -8.915 -0.200 -4.005 1.00 1.23 C ATOM 476 CZ3 TRP A 32 -7.222 -1.911 -4.162 1.00 1.39 C ATOM 477 CH2 TRP A 32 -8.467 -1.454 -3.708 1.00 0.74 C ATOM 0 H TRP A 32 -4.962 3.766 -5.887 1.00 0.69 H new ATOM 0 HA TRP A 32 -3.502 1.319 -5.120 1.00 0.54 H new ATOM 0 HB2 TRP A 32 -5.069 1.818 -7.660 1.00 0.71 H new ATOM 0 HB3 TRP A 32 -4.639 0.284 -6.930 1.00 0.71 H new ATOM 0 HD1 TRP A 32 -7.073 3.239 -6.436 1.00 2.50 H new ATOM 0 HE1 TRP A 32 -9.101 2.471 -5.035 1.00 2.66 H new ATOM 0 HE3 TRP A 32 -5.443 -1.469 -5.275 1.00 1.04 H new ATOM 0 HZ2 TRP A 32 -9.875 0.150 -3.654 1.00 1.23 H new ATOM 0 HZ3 TRP A 32 -6.899 -2.910 -3.907 1.00 1.39 H new ATOM 0 HH2 TRP A 32 -9.085 -2.108 -3.111 1.00 0.74 H new ATOM 488 N SER A 33 -1.465 2.244 -6.288 1.00 0.37 N ATOM 489 CA SER A 33 -0.234 2.504 -7.022 1.00 0.43 C ATOM 490 C SER A 33 0.821 1.477 -6.626 1.00 0.42 C ATOM 491 O SER A 33 0.691 0.847 -5.579 1.00 0.53 O ATOM 492 CB SER A 33 0.251 3.930 -6.772 1.00 0.63 C ATOM 493 OG SER A 33 -0.763 4.869 -7.096 1.00 1.07 O ATOM 0 H SER A 33 -1.314 1.987 -5.313 1.00 0.37 H new ATOM 0 HA SER A 33 -0.424 2.410 -8.091 1.00 0.43 H new ATOM 0 HB2 SER A 33 0.538 4.044 -5.727 1.00 0.63 H new ATOM 0 HB3 SER A 33 1.141 4.127 -7.370 1.00 0.63 H new ATOM 0 HG SER A 33 -0.669 5.662 -6.527 1.00 1.07 H new ATOM 499 N LYS A 34 1.829 1.264 -7.463 1.00 0.45 N ATOM 500 CA LYS A 34 2.862 0.284 -7.141 1.00 0.53 C ATOM 501 C LYS A 34 3.873 0.816 -6.103 1.00 0.55 C ATOM 502 O LYS A 34 4.086 2.024 -5.976 1.00 0.62 O ATOM 503 CB LYS A 34 3.598 -0.188 -8.397 1.00 0.74 C ATOM 504 CG LYS A 34 4.581 0.817 -8.971 1.00 1.42 C ATOM 505 CD LYS A 34 5.691 0.104 -9.725 1.00 1.90 C ATOM 506 CE LYS A 34 5.147 -0.784 -10.837 1.00 2.68 C ATOM 507 NZ LYS A 34 4.366 -0.017 -11.838 1.00 3.50 N ATOM 0 H LYS A 34 1.954 1.746 -8.353 1.00 0.45 H new ATOM 0 HA LYS A 34 2.346 -0.568 -6.697 1.00 0.53 H new ATOM 0 HB2 LYS A 34 4.134 -1.108 -8.163 1.00 0.74 H new ATOM 0 HB3 LYS A 34 2.862 -0.434 -9.162 1.00 0.74 H new ATOM 0 HG2 LYS A 34 4.061 1.502 -9.640 1.00 1.42 H new ATOM 0 HG3 LYS A 34 5.007 1.418 -8.167 1.00 1.42 H new ATOM 0 HD2 LYS A 34 6.372 0.841 -10.150 1.00 1.90 H new ATOM 0 HD3 LYS A 34 6.271 -0.501 -9.029 1.00 1.90 H new ATOM 0 HE2 LYS A 34 5.975 -1.288 -11.334 1.00 2.68 H new ATOM 0 HE3 LYS A 34 4.516 -1.560 -10.404 1.00 2.68 H new ATOM 0 HZ1 LYS A 34 4.103 -0.642 -12.626 1.00 3.50 H new ATOM 0 HZ2 LYS A 34 3.505 0.359 -11.392 1.00 3.50 H new ATOM 0 HZ3 LYS A 34 4.942 0.770 -12.198 1.00 3.50 H new ATOM 521 N PRO A 35 4.457 -0.128 -5.335 1.00 0.60 N ATOM 522 CA PRO A 35 5.462 0.098 -4.255 1.00 0.67 C ATOM 523 C PRO A 35 6.614 1.088 -4.511 1.00 0.76 C ATOM 524 O PRO A 35 6.956 1.383 -5.655 1.00 0.91 O ATOM 525 CB PRO A 35 6.063 -1.294 -4.124 1.00 0.84 C ATOM 526 CG PRO A 35 4.908 -2.185 -4.313 1.00 0.69 C ATOM 527 CD PRO A 35 4.105 -1.561 -5.417 1.00 0.71 C ATOM 0 HA PRO A 35 4.962 0.549 -3.398 1.00 0.67 H new ATOM 0 HB2 PRO A 35 6.834 -1.471 -4.874 1.00 0.84 H new ATOM 0 HB3 PRO A 35 6.528 -1.441 -3.149 1.00 0.84 H new ATOM 0 HG2 PRO A 35 5.228 -3.192 -4.580 1.00 0.69 H new ATOM 0 HG3 PRO A 35 4.321 -2.268 -3.398 1.00 0.69 H new ATOM 0 HD2 PRO A 35 4.364 -1.982 -6.388 1.00 0.71 H new ATOM 0 HD3 PRO A 35 3.036 -1.720 -5.275 1.00 0.71 H new ATOM 535 N THR A 36 7.202 1.558 -3.369 1.00 0.77 N ATOM 536 CA THR A 36 8.483 2.298 -3.291 1.00 0.97 C ATOM 537 C THR A 36 9.110 2.650 -4.659 1.00 1.18 C ATOM 538 O THR A 36 8.828 3.708 -5.226 1.00 2.10 O ATOM 539 CB THR A 36 9.512 1.524 -2.386 1.00 1.56 C ATOM 540 OG1 THR A 36 10.791 2.172 -2.399 1.00 2.03 O ATOM 541 CG2 THR A 36 9.675 0.072 -2.825 1.00 2.64 C ATOM 0 H THR A 36 6.776 1.423 -2.452 1.00 0.77 H new ATOM 0 HA THR A 36 8.238 3.257 -2.835 1.00 0.97 H new ATOM 0 HB THR A 36 9.111 1.533 -1.373 1.00 1.56 H new ATOM 0 HG1 THR A 36 11.415 1.676 -1.829 1.00 2.03 H new ATOM 0 HG21 THR A 36 10.394 -0.426 -2.174 1.00 2.64 H new ATOM 0 HG22 THR A 36 8.714 -0.438 -2.761 1.00 2.64 H new ATOM 0 HG23 THR A 36 10.034 0.041 -3.854 1.00 2.64 H new ATOM 549 N MET A 37 9.947 1.762 -5.179 1.00 1.45 N ATOM 550 CA MET A 37 10.641 1.968 -6.438 1.00 2.32 C ATOM 551 C MET A 37 10.912 0.621 -7.084 1.00 2.68 C ATOM 552 O MET A 37 10.948 -0.404 -6.397 1.00 3.11 O ATOM 553 CB MET A 37 11.966 2.714 -6.217 1.00 3.24 C ATOM 554 CG MET A 37 11.831 4.229 -6.111 1.00 4.10 C ATOM 555 SD MET A 37 11.832 5.056 -7.722 1.00 5.50 S ATOM 556 CE MET A 37 10.296 4.473 -8.437 1.00 5.95 C ATOM 0 H MET A 37 10.164 0.871 -4.733 1.00 1.45 H new ATOM 0 HA MET A 37 10.013 2.574 -7.091 1.00 2.32 H new ATOM 0 HB2 MET A 37 12.431 2.339 -5.305 1.00 3.24 H new ATOM 0 HB3 MET A 37 12.642 2.479 -7.039 1.00 3.24 H new ATOM 0 HG2 MET A 37 10.906 4.470 -5.586 1.00 4.10 H new ATOM 0 HG3 MET A 37 12.651 4.620 -5.508 1.00 4.10 H new ATOM 0 HE1 MET A 37 9.980 5.155 -9.226 1.00 5.95 H new ATOM 0 HE2 MET A 37 10.444 3.477 -8.855 1.00 5.95 H new ATOM 0 HE3 MET A 37 9.528 4.431 -7.665 1.00 5.95 H new ATOM 566 N GLN A 38 11.102 0.622 -8.393 1.00 3.14 N ATOM 567 CA GLN A 38 11.360 -0.607 -9.123 1.00 3.91 C ATOM 568 C GLN A 38 12.828 -0.999 -9.002 1.00 3.98 C ATOM 569 O GLN A 38 13.683 -0.512 -9.748 1.00 3.92 O ATOM 570 CB GLN A 38 10.958 -0.439 -10.588 1.00 4.87 C ATOM 571 CG GLN A 38 11.073 -1.706 -11.409 1.00 5.95 C ATOM 572 CD GLN A 38 10.385 -1.572 -12.747 1.00 7.12 C ATOM 573 OE1 GLN A 38 10.936 -0.893 -13.634 1.00 7.67 O ATOM 574 NE2 GLN A 38 9.301 -2.165 -12.926 1.00 7.61 N ATOM 0 H GLN A 38 11.082 1.461 -8.972 1.00 3.14 H new ATOM 0 HA GLN A 38 10.761 -1.409 -8.691 1.00 3.91 H new ATOM 0 HB2 GLN A 38 9.929 -0.082 -10.633 1.00 4.87 H new ATOM 0 HB3 GLN A 38 11.583 0.332 -11.039 1.00 4.87 H new ATOM 0 HG2 GLN A 38 12.125 -1.945 -11.564 1.00 5.95 H new ATOM 0 HG3 GLN A 38 10.635 -2.538 -10.857 1.00 5.95 H new ATOM 0 HE21 GLN A 38 8.887 -2.710 -12.170 1.00 7.61 H new ATOM 0 HE22 GLN A 38 8.830 -2.105 -13.828 1.00 7.61 H new ATOM 581 N ASP A 39 13.109 -1.872 -8.048 1.00 4.46 N ATOM 582 CA ASP A 39 14.473 -2.287 -7.752 1.00 4.84 C ATOM 583 C ASP A 39 14.705 -3.699 -8.258 1.00 6.00 C ATOM 584 O ASP A 39 14.097 -4.636 -7.697 1.00 6.55 O ATOM 585 CB ASP A 39 14.736 -2.220 -6.245 1.00 4.75 C ATOM 586 CG ASP A 39 16.195 -2.421 -5.893 1.00 5.59 C ATOM 587 OD1 ASP A 39 16.992 -1.469 -6.041 1.00 6.24 O ATOM 588 OD2 ASP A 39 16.555 -3.538 -5.472 1.00 5.82 O ATOM 589 OXT ASP A 39 15.469 -3.867 -9.229 1.00 6.60 O ATOM 0 H ASP A 39 12.402 -2.312 -7.459 1.00 4.46 H new ATOM 0 HA ASP A 39 15.162 -1.610 -8.256 1.00 4.84 H new ATOM 0 HB2 ASP A 39 14.406 -1.253 -5.866 1.00 4.75 H new ATOM 0 HB3 ASP A 39 14.138 -2.980 -5.743 1.00 4.75 H new TER 594 ASP A 39