USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0921 (180deg=-0.348) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -9:sc= -2.09! USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 94:sc= 1.07 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -110:sc= -0.876 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -4.469 2.786 -1.399 1.00 0.00 N ATOM 60 CA PRO A 6 -4.763 1.449 -0.858 1.00 0.00 C ATOM 61 C PRO A 6 -5.369 0.536 -1.918 1.00 0.00 C ATOM 62 O PRO A 6 -5.382 -0.687 -1.767 1.00 0.00 O ATOM 63 CB PRO A 6 -5.723 1.727 0.299 1.00 0.00 C ATOM 64 CG PRO A 6 -6.317 3.057 -0.016 1.00 0.00 C ATOM 65 CD PRO A 6 -5.215 3.829 -0.699 1.00 0.00 C ATOM 0 HA PRO A 6 -3.870 0.918 -0.527 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.491 0.957 0.371 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.198 1.744 1.254 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.188 2.956 -0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.651 3.564 0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.612 4.574 -1.389 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.590 4.360 0.019 1.00 0.00 H new ATOM 73 N ALA A 7 -5.836 1.138 -3.009 1.00 0.00 N ATOM 74 CA ALA A 7 -6.405 0.391 -4.120 1.00 0.00 C ATOM 75 C ALA A 7 -5.331 -0.497 -4.732 1.00 0.00 C ATOM 76 O ALA A 7 -5.616 -1.570 -5.263 1.00 0.00 O ATOM 77 CB ALA A 7 -6.922 1.365 -5.174 1.00 0.00 C ATOM 0 H ALA A 7 -5.830 2.149 -3.145 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.229 -0.227 -3.762 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.349 0.807 -6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.688 2.003 -4.735 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.099 1.982 -5.534 1.00 0.00 H new ATOM 83 N LYS A 8 -4.089 -0.025 -4.657 1.00 0.00 N ATOM 84 CA LYS A 8 -2.947 -0.748 -5.202 1.00 0.00 C ATOM 85 C LYS A 8 -2.551 -1.906 -4.288 1.00 0.00 C ATOM 86 O LYS A 8 -1.938 -2.877 -4.732 1.00 0.00 O ATOM 87 CB LYS A 8 -1.775 0.225 -5.385 1.00 0.00 C ATOM 88 CG LYS A 8 -1.079 0.544 -4.061 1.00 0.00 C ATOM 89 CD LYS A 8 0.345 -0.015 -4.038 1.00 0.00 C ATOM 90 CE LYS A 8 1.117 0.428 -2.792 1.00 0.00 C ATOM 91 NZ LYS A 8 0.207 0.668 -1.634 1.00 0.00 N ATOM 0 H LYS A 8 -3.848 0.864 -4.219 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.219 -1.170 -6.170 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.053 -0.205 -6.079 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.138 1.149 -5.835 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.052 1.623 -3.912 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.652 0.123 -3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.307 -1.104 -4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.878 0.314 -4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.849 -0.335 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.672 1.339 -3.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.765 0.716 -0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.300 1.566 -1.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.480 -0.110 -1.565 1.00 0.00 H new ATOM 105 N ALA A 9 -2.898 -1.793 -3.010 1.00 0.00 N ATOM 106 CA ALA A 9 -2.572 -2.827 -2.032 1.00 0.00 C ATOM 107 C ALA A 9 -3.492 -4.031 -2.197 1.00 0.00 C ATOM 108 O ALA A 9 -3.038 -5.133 -2.506 1.00 0.00 O ATOM 109 CB ALA A 9 -2.705 -2.266 -0.619 1.00 0.00 C ATOM 0 H ALA A 9 -3.405 -0.996 -2.626 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.544 -3.149 -2.198 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.460 -3.043 0.105 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.021 -1.426 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.728 -1.928 -0.457 1.00 0.00 H new ATOM 115 N ALA A 10 -4.787 -3.813 -1.983 1.00 0.00 N ATOM 116 CA ALA A 10 -5.788 -4.875 -2.098 1.00 0.00 C ATOM 117 C ALA A 10 -5.529 -5.747 -3.323 1.00 0.00 C ATOM 118 O ALA A 10 -5.722 -6.962 -3.282 1.00 0.00 O ATOM 119 CB ALA A 10 -7.180 -4.258 -2.191 1.00 0.00 C ATOM 0 H ALA A 10 -5.172 -2.904 -1.727 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.721 -5.506 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.924 -5.050 -2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.378 -3.670 -1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.234 -3.613 -3.068 1.00 0.00 H new ATOM 125 N PHE A 11 -5.092 -5.121 -4.411 1.00 0.00 N ATOM 126 CA PHE A 11 -4.809 -5.845 -5.645 1.00 0.00 C ATOM 127 C PHE A 11 -3.637 -6.797 -5.445 1.00 0.00 C ATOM 128 O PHE A 11 -3.649 -7.925 -5.936 1.00 0.00 O ATOM 129 CB PHE A 11 -4.496 -4.858 -6.772 1.00 0.00 C ATOM 130 CG PHE A 11 -4.497 -5.489 -8.158 1.00 0.00 C ATOM 131 CD1 PHE A 11 -4.849 -6.825 -8.328 1.00 0.00 C ATOM 132 CD2 PHE A 11 -4.144 -4.729 -9.270 1.00 0.00 C ATOM 133 CE1 PHE A 11 -4.849 -7.391 -9.591 1.00 0.00 C ATOM 134 CE2 PHE A 11 -4.146 -5.301 -10.532 1.00 0.00 C ATOM 135 CZ PHE A 11 -4.498 -6.629 -10.692 1.00 0.00 C ATOM 0 H PHE A 11 -4.926 -4.116 -4.463 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.689 -6.428 -5.917 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.228 -4.051 -6.750 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.520 -4.408 -6.588 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.123 -7.422 -7.471 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.868 -3.692 -9.149 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.123 -8.428 -9.718 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.872 -4.709 -11.393 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.499 -7.072 -11.677 1.00 0.00 H new ATOM 145 N ASN A 12 -2.624 -6.334 -4.719 1.00 0.00 N ATOM 146 CA ASN A 12 -1.439 -7.144 -4.450 1.00 0.00 C ATOM 147 C ASN A 12 -1.617 -7.966 -3.175 1.00 0.00 C ATOM 148 O ASN A 12 -0.658 -8.549 -2.669 1.00 0.00 O ATOM 149 CB ASN A 12 -0.216 -6.241 -4.316 1.00 0.00 C ATOM 150 CG ASN A 12 0.928 -6.765 -5.174 1.00 0.00 C ATOM 151 OD1 ASN A 12 1.641 -7.687 -4.780 1.00 0.00 O ATOM 152 ND2 ASN A 12 1.104 -6.174 -6.350 1.00 0.00 N ATOM 0 H ASN A 12 -2.599 -5.402 -4.306 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.296 -7.831 -5.284 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.471 -5.226 -4.619 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.096 -6.193 -3.273 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.855 -6.481 -6.968 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.488 -5.413 -6.635 1.00 0.00 H new ATOM 159 N SER A 13 -2.843 -8.016 -2.657 1.00 0.00 N ATOM 160 CA SER A 13 -3.129 -8.773 -1.443 1.00 0.00 C ATOM 161 C SER A 13 -3.755 -10.115 -1.796 1.00 0.00 C ATOM 162 O SER A 13 -3.593 -11.098 -1.072 1.00 0.00 O ATOM 163 CB SER A 13 -4.069 -7.980 -0.542 1.00 0.00 C ATOM 164 OG SER A 13 -3.922 -6.588 -0.781 1.00 0.00 O ATOM 0 H SER A 13 -3.652 -7.542 -3.059 1.00 0.00 H new ATOM 0 HA SER A 13 -2.194 -8.950 -0.911 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.100 -8.281 -0.726 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.854 -8.201 0.504 1.00 0.00 H new ATOM 0 HG SER A 13 -3.146 -6.436 -1.360 1.00 0.00 H new ATOM 170 N LEU A 14 -4.473 -10.151 -2.914 1.00 0.00 N ATOM 171 CA LEU A 14 -5.124 -11.375 -3.366 1.00 0.00 C ATOM 172 C LEU A 14 -4.110 -12.506 -3.468 1.00 0.00 C ATOM 173 O LEU A 14 -4.463 -13.681 -3.372 1.00 0.00 O ATOM 174 CB LEU A 14 -5.799 -11.144 -4.717 1.00 0.00 C ATOM 175 CG LEU A 14 -6.419 -12.431 -5.257 1.00 0.00 C ATOM 176 CD1 LEU A 14 -7.562 -12.913 -4.361 1.00 0.00 C ATOM 177 CD2 LEU A 14 -6.910 -12.248 -6.696 1.00 0.00 C ATOM 0 H LEU A 14 -4.619 -9.346 -3.524 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.885 -11.656 -2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.571 -10.382 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.068 -10.763 -5.430 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.640 -13.193 -5.256 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.983 -13.831 -4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.182 -13.105 -3.358 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.336 -12.147 -4.315 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.346 -13.181 -7.053 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.663 -11.460 -6.726 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.071 -11.972 -7.335 1.00 0.00 H new ATOM 189 N GLN A 15 -2.845 -12.143 -3.650 1.00 0.00 N ATOM 190 CA GLN A 15 -1.772 -13.125 -3.748 1.00 0.00 C ATOM 191 C GLN A 15 -1.553 -13.784 -2.393 1.00 0.00 C ATOM 192 O GLN A 15 -1.124 -14.935 -2.310 1.00 0.00 O ATOM 193 CB GLN A 15 -0.485 -12.447 -4.210 1.00 0.00 C ATOM 194 CG GLN A 15 0.571 -13.473 -4.609 1.00 0.00 C ATOM 195 CD GLN A 15 1.956 -12.990 -4.202 1.00 0.00 C ATOM 196 OE1 GLN A 15 2.672 -13.671 -3.469 1.00 0.00 O ATOM 197 NE2 GLN A 15 2.335 -11.809 -4.677 1.00 0.00 N ATOM 0 H GLN A 15 -2.537 -11.174 -3.733 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.051 -13.887 -4.476 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.699 -11.795 -5.057 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.097 -11.815 -3.411 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.357 -14.430 -4.132 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.538 -13.639 -5.686 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.709 -11.278 -5.282 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.252 -11.433 -4.437 1.00 0.00 H new ATOM 206 N ALA A 16 -1.855 -13.041 -1.332 1.00 0.00 N ATOM 207 CA ALA A 16 -1.698 -13.535 0.029 1.00 0.00 C ATOM 208 C ALA A 16 -2.932 -14.323 0.460 1.00 0.00 C ATOM 209 O ALA A 16 -2.866 -15.142 1.376 1.00 0.00 O ATOM 210 CB ALA A 16 -1.478 -12.362 0.980 1.00 0.00 C ATOM 0 H ALA A 16 -2.212 -12.088 -1.392 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.833 -14.198 0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.361 -12.735 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.579 -11.820 0.687 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.337 -11.692 0.936 1.00 0.00 H new ATOM 216 N SER A 17 -4.060 -14.068 -0.201 1.00 0.00 N ATOM 217 CA SER A 17 -5.307 -14.752 0.121 1.00 0.00 C ATOM 218 C SER A 17 -5.425 -16.058 -0.658 1.00 0.00 C ATOM 219 O SER A 17 -5.844 -17.080 -0.116 1.00 0.00 O ATOM 220 CB SER A 17 -6.494 -13.850 -0.202 1.00 0.00 C ATOM 221 OG SER A 17 -7.477 -13.941 0.822 1.00 0.00 O ATOM 0 H SER A 17 -4.134 -13.393 -0.962 1.00 0.00 H new ATOM 0 HA SER A 17 -5.307 -14.983 1.186 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.158 -12.818 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.929 -14.138 -1.159 1.00 0.00 H new ATOM 0 HG SER A 17 -8.232 -13.356 0.603 1.00 0.00 H new ATOM 227 N ALA A 18 -5.063 -16.014 -1.936 1.00 0.00 N ATOM 228 CA ALA A 18 -5.136 -17.191 -2.801 1.00 0.00 C ATOM 229 C ALA A 18 -4.456 -18.393 -2.153 1.00 0.00 C ATOM 230 O ALA A 18 -4.985 -19.504 -2.181 1.00 0.00 O ATOM 231 CB ALA A 18 -4.479 -16.890 -4.143 1.00 0.00 C ATOM 0 H ALA A 18 -4.715 -15.174 -2.399 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.187 -17.434 -2.955 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.537 -17.771 -4.782 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.996 -16.059 -4.623 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.434 -16.625 -3.985 1.00 0.00 H new ATOM 237 N THR A 19 -3.279 -18.168 -1.577 1.00 0.00 N ATOM 238 CA THR A 19 -2.521 -19.240 -0.931 1.00 0.00 C ATOM 239 C THR A 19 -3.411 -20.051 0.005 1.00 0.00 C ATOM 240 O THR A 19 -3.327 -21.279 0.046 1.00 0.00 O ATOM 241 CB THR A 19 -1.351 -18.648 -0.151 1.00 0.00 C ATOM 242 OG1 THR A 19 -1.036 -17.357 -0.653 1.00 0.00 O ATOM 243 CG2 THR A 19 -0.126 -19.554 -0.237 1.00 0.00 C ATOM 0 H THR A 19 -2.828 -17.254 -1.543 1.00 0.00 H new ATOM 0 HA THR A 19 -2.142 -19.907 -1.705 1.00 0.00 H new ATOM 0 HB THR A 19 -1.644 -18.565 0.896 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.285 -16.983 -0.146 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.695 -19.111 0.327 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.367 -20.532 0.181 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.170 -19.668 -1.280 1.00 0.00 H new ATOM 251 N GLU A 20 -4.256 -19.358 0.760 1.00 0.00 N ATOM 252 CA GLU A 20 -5.154 -19.980 1.698 1.00 0.00 C ATOM 253 C GLU A 20 -6.177 -20.862 0.982 1.00 0.00 C ATOM 254 O GLU A 20 -6.618 -21.877 1.519 1.00 0.00 O ATOM 255 CB GLU A 20 -5.840 -18.861 2.461 1.00 0.00 C ATOM 256 CG GLU A 20 -7.002 -19.367 3.272 1.00 0.00 C ATOM 257 CD GLU A 20 -6.928 -18.854 4.704 1.00 0.00 C ATOM 258 OE1 GLU A 20 -5.824 -18.877 5.288 1.00 0.00 O ATOM 259 OE2 GLU A 20 -7.974 -18.431 5.241 1.00 0.00 O ATOM 0 H GLU A 20 -4.330 -18.341 0.730 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.606 -20.632 2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.120 -18.377 3.121 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.189 -18.104 1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.938 -19.046 2.814 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.004 -20.457 3.271 1.00 0.00 H new ATOM 266 N TYR A 21 -6.562 -20.458 -0.221 1.00 0.00 N ATOM 267 CA TYR A 21 -7.550 -21.202 -1.000 1.00 0.00 C ATOM 268 C TYR A 21 -6.882 -22.279 -1.843 1.00 0.00 C ATOM 269 O TYR A 21 -7.474 -23.326 -2.104 1.00 0.00 O ATOM 270 CB TYR A 21 -8.322 -20.248 -1.905 1.00 0.00 C ATOM 271 CG TYR A 21 -9.488 -19.596 -1.207 1.00 0.00 C ATOM 272 CD1 TYR A 21 -10.679 -20.286 -1.055 1.00 0.00 C ATOM 273 CD2 TYR A 21 -9.371 -18.306 -0.719 1.00 0.00 C ATOM 274 CE1 TYR A 21 -11.750 -19.686 -0.416 1.00 0.00 C ATOM 275 CE2 TYR A 21 -10.444 -17.708 -0.079 1.00 0.00 C ATOM 276 CZ TYR A 21 -11.628 -18.401 0.070 1.00 0.00 C ATOM 277 OH TYR A 21 -12.693 -17.806 0.705 1.00 0.00 O ATOM 0 H TYR A 21 -6.207 -19.620 -0.681 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.238 -21.685 -0.306 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.646 -19.476 -2.272 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.685 -20.794 -2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.772 -21.293 -1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -8.443 -17.766 -0.837 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.680 -20.223 -0.298 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -10.354 -16.702 0.303 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.442 -16.902 0.988 1.00 0.00 H new ATOM 287 N ILE A 22 -5.650 -22.027 -2.266 1.00 0.00 N ATOM 288 CA ILE A 22 -4.915 -22.981 -3.072 1.00 0.00 C ATOM 289 C ILE A 22 -4.500 -24.182 -2.216 1.00 0.00 C ATOM 290 O ILE A 22 -4.190 -25.248 -2.747 1.00 0.00 O ATOM 291 CB ILE A 22 -3.689 -22.279 -3.674 1.00 0.00 C ATOM 292 CG1 ILE A 22 -4.105 -21.247 -4.734 1.00 0.00 C ATOM 293 CG2 ILE A 22 -2.710 -23.282 -4.268 1.00 0.00 C ATOM 294 CD1 ILE A 22 -2.883 -20.512 -5.303 1.00 0.00 C ATOM 0 H ILE A 22 -5.142 -21.167 -2.061 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.544 -23.352 -3.881 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.186 -21.754 -2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.641 -21.747 -5.541 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.793 -20.526 -4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.854 -22.752 -4.685 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.370 -23.964 -3.488 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.204 -23.850 -5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.209 -19.789 -6.050 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.363 -19.993 -4.498 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.208 -21.232 -5.765 1.00 0.00 H new ATOM 306 N GLY A 23 -4.500 -24.009 -0.896 1.00 0.00 N ATOM 307 CA GLY A 23 -4.124 -25.089 0.014 1.00 0.00 C ATOM 308 C GLY A 23 -4.535 -24.770 1.445 1.00 0.00 C ATOM 309 O GLY A 23 -3.687 -24.641 2.329 1.00 0.00 O ATOM 0 H GLY A 23 -4.755 -23.136 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.597 -26.018 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.047 -25.248 -0.031 1.00 0.00 H new ATOM 313 N TYR A 24 -5.840 -24.645 1.673 1.00 0.00 N ATOM 314 CA TYR A 24 -6.354 -24.343 3.014 1.00 0.00 C ATOM 315 C TYR A 24 -5.816 -25.355 4.021 1.00 0.00 C ATOM 316 O TYR A 24 -5.735 -25.069 5.215 1.00 0.00 O ATOM 317 CB TYR A 24 -7.890 -24.359 3.045 1.00 0.00 C ATOM 318 CG TYR A 24 -8.482 -23.056 3.527 1.00 0.00 C ATOM 319 CD1 TYR A 24 -8.364 -22.686 4.856 1.00 0.00 C ATOM 320 CD2 TYR A 24 -9.151 -22.231 2.639 1.00 0.00 C ATOM 321 CE1 TYR A 24 -8.913 -21.492 5.295 1.00 0.00 C ATOM 322 CE2 TYR A 24 -9.700 -21.037 3.080 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.579 -20.674 4.405 1.00 0.00 C ATOM 324 OH TYR A 24 -10.126 -19.489 4.842 1.00 0.00 O ATOM 0 H TYR A 24 -6.558 -24.746 0.956 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.016 -23.341 3.280 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.266 -24.575 2.045 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.227 -25.167 3.694 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.844 -23.328 5.551 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.245 -22.518 1.602 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.820 -21.202 6.331 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.221 -20.393 2.388 1.00 0.00 H new ATOM 0 HH TYR A 24 -9.486 -18.761 4.699 1.00 0.00 H new ATOM 334 N ALA A 25 -5.452 -26.540 3.535 1.00 0.00 N ATOM 335 CA ALA A 25 -4.925 -27.593 4.400 1.00 0.00 C ATOM 336 C ALA A 25 -3.481 -27.297 4.778 1.00 0.00 C ATOM 337 O ALA A 25 -3.075 -27.497 5.923 1.00 0.00 O ATOM 338 CB ALA A 25 -5.012 -28.947 3.690 1.00 0.00 C ATOM 0 H ALA A 25 -5.512 -26.795 2.549 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.524 -27.628 5.310 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.617 -29.726 4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.053 -29.167 3.452 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.428 -28.914 2.770 1.00 0.00 H new ATOM 344 N TRP A 26 -2.708 -26.814 3.812 1.00 0.00 N ATOM 345 CA TRP A 26 -1.311 -26.484 4.044 1.00 0.00 C ATOM 346 C TRP A 26 -1.200 -25.414 5.122 1.00 0.00 C ATOM 347 O TRP A 26 -0.410 -25.541 6.057 1.00 0.00 O ATOM 348 CB TRP A 26 -0.678 -25.989 2.747 1.00 0.00 C ATOM 349 CG TRP A 26 0.132 -27.044 2.058 1.00 0.00 C ATOM 350 CD1 TRP A 26 0.034 -27.425 0.748 1.00 0.00 C ATOM 351 CD2 TRP A 26 1.171 -27.859 2.643 1.00 0.00 C ATOM 352 NE1 TRP A 26 0.945 -28.417 0.509 1.00 0.00 N ATOM 353 CE2 TRP A 26 1.653 -28.706 1.636 1.00 0.00 C ATOM 354 CE3 TRP A 26 1.737 -27.952 3.916 1.00 0.00 C ATOM 355 CZ2 TRP A 26 2.664 -29.623 1.867 1.00 0.00 C ATOM 356 CZ3 TRP A 26 2.751 -28.869 4.154 1.00 0.00 C ATOM 357 CH2 TRP A 26 3.211 -29.697 3.139 1.00 0.00 C ATOM 0 H TRP A 26 -3.028 -26.643 2.859 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.783 -27.376 4.381 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.462 -25.642 2.074 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.041 -25.131 2.963 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.650 -27.011 0.022 1.00 0.00 H new ATOM 0 HE1 TRP A 26 1.076 -28.878 -0.391 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.387 -27.312 4.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 3.018 -30.266 1.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 3.187 -28.939 5.140 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.001 -30.405 3.342 1.00 0.00 H new ATOM 368 N ALA A 27 -2.004 -24.364 4.990 1.00 0.00 N ATOM 369 CA ALA A 27 -2.006 -23.272 5.956 1.00 0.00 C ATOM 370 C ALA A 27 -2.337 -23.803 7.343 1.00 0.00 C ATOM 371 O ALA A 27 -1.628 -23.525 8.309 1.00 0.00 O ATOM 372 CB ALA A 27 -3.024 -22.215 5.545 1.00 0.00 C ATOM 0 H ALA A 27 -2.664 -24.246 4.221 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.015 -22.819 5.979 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.019 -21.403 6.272 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.765 -21.823 4.561 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.017 -22.662 5.507 1.00 0.00 H new ATOM 378 N MET A 28 -3.414 -24.579 7.437 1.00 0.00 N ATOM 379 CA MET A 28 -3.830 -25.157 8.703 1.00 0.00 C ATOM 380 C MET A 28 -2.671 -25.926 9.317 1.00 0.00 C ATOM 381 O MET A 28 -2.380 -25.790 10.506 1.00 0.00 O ATOM 382 CB MET A 28 -5.019 -26.097 8.466 1.00 0.00 C ATOM 383 CG MET A 28 -6.012 -26.134 9.635 1.00 0.00 C ATOM 384 SD MET A 28 -5.217 -26.061 11.255 1.00 0.00 S ATOM 385 CE MET A 28 -6.567 -25.446 12.276 1.00 0.00 C ATOM 0 H MET A 28 -4.013 -24.820 6.647 1.00 0.00 H new ATOM 0 HA MET A 28 -4.131 -24.364 9.388 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.544 -25.785 7.563 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.645 -27.105 8.285 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.704 -25.297 9.540 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.604 -27.047 9.570 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.228 -25.348 13.307 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.889 -24.473 11.906 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.403 -26.145 12.234 1.00 0.00 H new ATOM 395 N VAL A 29 -2.001 -26.725 8.493 1.00 0.00 N ATOM 396 CA VAL A 29 -0.859 -27.508 8.946 1.00 0.00 C ATOM 397 C VAL A 29 0.234 -26.574 9.445 1.00 0.00 C ATOM 398 O VAL A 29 0.856 -26.825 10.477 1.00 0.00 O ATOM 399 CB VAL A 29 -0.334 -28.372 7.803 1.00 0.00 C ATOM 400 CG1 VAL A 29 0.876 -29.183 8.253 1.00 0.00 C ATOM 401 CG2 VAL A 29 -1.433 -29.295 7.281 1.00 0.00 C ATOM 0 H VAL A 29 -2.230 -26.847 7.507 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.169 -28.160 9.762 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.022 -27.714 6.992 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.235 -29.792 7.423 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.668 -28.507 8.576 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.592 -29.831 9.082 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.041 -29.904 6.466 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.776 -29.944 8.087 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.268 -28.697 6.917 1.00 0.00 H new ATOM 411 N VAL A 30 0.452 -25.486 8.710 1.00 0.00 N ATOM 412 CA VAL A 30 1.459 -24.497 9.078 1.00 0.00 C ATOM 413 C VAL A 30 1.016 -23.758 10.334 1.00 0.00 C ATOM 414 O VAL A 30 1.833 -23.403 11.182 1.00 0.00 O ATOM 415 CB VAL A 30 1.667 -23.515 7.930 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.635 -22.406 8.332 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.179 -24.242 6.691 1.00 0.00 C ATOM 0 H VAL A 30 -0.058 -25.268 7.854 1.00 0.00 H new ATOM 0 HA VAL A 30 2.404 -25.002 9.280 1.00 0.00 H new ATOM 0 HB VAL A 30 0.705 -23.060 7.695 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.767 -21.718 7.497 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.233 -21.864 9.188 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.598 -22.842 8.599 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.322 -23.526 5.882 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.129 -24.725 6.919 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.453 -24.995 6.385 1.00 0.00 H new ATOM 427 N VAL A 31 -0.288 -23.546 10.450 1.00 0.00 N ATOM 428 CA VAL A 31 -0.855 -22.869 11.606 1.00 0.00 C ATOM 429 C VAL A 31 -0.564 -23.696 12.857 1.00 0.00 C ATOM 430 O VAL A 31 -0.037 -23.190 13.849 1.00 0.00 O ATOM 431 CB VAL A 31 -2.369 -22.659 11.373 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.229 -23.283 12.473 1.00 0.00 C ATOM 433 CG2 VAL A 31 -2.683 -21.169 11.249 1.00 0.00 C ATOM 0 H VAL A 31 -0.975 -23.835 9.754 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.405 -21.887 11.749 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.618 -23.168 10.442 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.282 -23.104 12.257 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.044 -24.356 12.514 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.974 -22.834 13.433 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.752 -21.035 11.085 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.389 -20.658 12.166 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.132 -20.750 10.407 1.00 0.00 H new ATOM 443 N ILE A 32 -0.918 -24.973 12.790 1.00 0.00 N ATOM 444 CA ILE A 32 -0.711 -25.896 13.894 1.00 0.00 C ATOM 445 C ILE A 32 0.741 -25.832 14.373 1.00 0.00 C ATOM 446 O ILE A 32 1.009 -25.920 15.571 1.00 0.00 O ATOM 447 CB ILE A 32 -1.085 -27.310 13.434 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.603 -27.460 13.373 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.491 -28.388 14.344 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.002 -28.850 12.888 1.00 0.00 C ATOM 0 H ILE A 32 -1.355 -25.395 11.971 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.346 -25.619 14.736 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.663 -27.449 12.439 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.029 -27.281 14.360 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.019 -26.706 12.705 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.782 -29.373 13.979 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.596 -28.307 14.342 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.863 -28.252 15.360 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.089 -28.926 12.855 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.596 -29.018 11.890 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.606 -29.601 13.571 1.00 0.00 H new ATOM 462 N VAL A 33 1.677 -25.678 13.436 1.00 0.00 N ATOM 463 CA VAL A 33 3.087 -25.605 13.775 1.00 0.00 C ATOM 464 C VAL A 33 3.320 -24.561 14.861 1.00 0.00 C ATOM 465 O VAL A 33 3.955 -24.841 15.878 1.00 0.00 O ATOM 466 CB VAL A 33 3.902 -25.262 12.532 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.377 -25.133 12.883 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.705 -26.319 11.451 1.00 0.00 C ATOM 0 H VAL A 33 1.478 -25.602 12.438 1.00 0.00 H new ATOM 0 HA VAL A 33 3.408 -26.575 14.154 1.00 0.00 H new ATOM 0 HB VAL A 33 3.551 -24.305 12.146 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.945 -24.888 11.985 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.507 -24.342 13.622 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.737 -26.076 13.294 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.295 -26.056 10.573 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.028 -27.289 11.828 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.651 -26.369 11.178 1.00 0.00 H new ATOM 478 N GLY A 34 2.800 -23.358 14.642 1.00 0.00 N ATOM 479 CA GLY A 34 2.951 -22.270 15.604 1.00 0.00 C ATOM 480 C GLY A 34 2.567 -22.729 17.004 1.00 0.00 C ATOM 481 O GLY A 34 3.161 -22.302 17.994 1.00 0.00 O ATOM 0 H GLY A 34 2.270 -23.111 13.806 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.982 -21.917 15.602 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.326 -21.428 15.308 1.00 0.00 H new ATOM 485 N ALA A 35 1.569 -23.605 17.081 1.00 0.00 N ATOM 486 CA ALA A 35 1.104 -24.126 18.362 1.00 0.00 C ATOM 487 C ALA A 35 1.973 -25.295 18.807 1.00 0.00 C ATOM 488 O ALA A 35 2.397 -25.362 19.961 1.00 0.00 O ATOM 489 CB ALA A 35 -0.351 -24.576 18.244 1.00 0.00 C ATOM 0 H ALA A 35 1.067 -23.969 16.271 1.00 0.00 H new ATOM 0 HA ALA A 35 1.175 -23.334 19.107 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.691 -24.964 19.204 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.972 -23.728 17.955 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.430 -25.358 17.489 1.00 0.00 H new ATOM 495 N THR A 36 2.237 -26.217 17.886 1.00 0.00 N ATOM 496 CA THR A 36 3.059 -27.389 18.183 1.00 0.00 C ATOM 497 C THR A 36 4.342 -26.978 18.897 1.00 0.00 C ATOM 498 O THR A 36 4.678 -27.518 19.951 1.00 0.00 O ATOM 499 CB THR A 36 3.397 -28.129 16.892 1.00 0.00 C ATOM 500 OG1 THR A 36 2.296 -28.074 15.999 1.00 0.00 O ATOM 501 CG2 THR A 36 3.764 -29.583 17.181 1.00 0.00 C ATOM 0 H THR A 36 1.894 -26.176 16.926 1.00 0.00 H new ATOM 0 HA THR A 36 2.494 -28.051 18.839 1.00 0.00 H new ATOM 0 HB THR A 36 4.257 -27.643 16.431 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.895 -28.964 15.919 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.001 -30.091 16.246 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.631 -29.615 17.841 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.923 -30.082 17.662 1.00 0.00 H new