USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 317 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 NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ 157:sc=0.000931 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 HIS : no HD1:sc= -0.153 X(o=-0.15,f=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 176:sc= -2.54 (180deg=-2.64) USER MOD Single : A 15 GLN : amide:sc= -0.0184 K(o=-0.018,f=-1.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 16:sc= 0.189 USER MOD Single : A 24 GLN : amide:sc= -0.0151 K(o=-0.015,f=-0.7) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.192 X(o=-0.19,f=-0.042) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.28 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.013 4.154 -22.338 1.00 0.00 N ATOM 2 CA SER A 1 8.558 4.193 -22.239 1.00 0.00 C ATOM 3 C SER A 1 8.076 3.399 -21.029 1.00 0.00 C ATOM 4 O SER A 1 8.568 2.305 -20.754 1.00 0.00 O ATOM 5 CB SER A 1 7.924 3.638 -23.515 1.00 0.00 C ATOM 6 OG SER A 1 6.516 3.799 -23.496 1.00 0.00 O ATOM 0 H1 SER A 1 10.299 4.341 -23.320 1.00 0.00 H new ATOM 0 H2 SER A 1 10.423 4.878 -21.714 1.00 0.00 H new ATOM 0 H3 SER A 1 10.355 3.215 -22.050 1.00 0.00 H new ATOM 0 HA SER A 1 8.253 5.232 -22.114 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.340 4.149 -24.383 1.00 0.00 H new ATOM 0 HB3 SER A 1 8.171 2.581 -23.618 1.00 0.00 H new ATOM 0 HG SER A 1 6.134 3.438 -24.323 1.00 0.00 H new ATOM 12 N HIS A 2 7.108 3.959 -20.309 1.00 0.00 N ATOM 13 CA HIS A 2 6.557 3.303 -19.129 1.00 0.00 C ATOM 14 C HIS A 2 5.039 3.456 -19.081 1.00 0.00 C ATOM 15 O HIS A 2 4.466 4.270 -19.804 1.00 0.00 O ATOM 16 CB HIS A 2 7.179 3.885 -17.859 1.00 0.00 C ATOM 17 CG HIS A 2 6.860 5.332 -17.644 1.00 0.00 C ATOM 18 ND1 HIS A 2 6.155 5.794 -16.553 1.00 0.00 N ATOM 19 CD2 HIS A 2 7.155 6.424 -18.388 1.00 0.00 C ATOM 20 CE1 HIS A 2 6.029 7.107 -16.635 1.00 0.00 C ATOM 21 NE2 HIS A 2 6.629 7.514 -17.740 1.00 0.00 N ATOM 0 H HIS A 2 6.690 4.865 -20.522 1.00 0.00 H new ATOM 0 HA HIS A 2 6.796 2.241 -19.189 1.00 0.00 H new ATOM 0 HB2 HIS A 2 6.831 3.313 -16.999 1.00 0.00 H new ATOM 0 HB3 HIS A 2 8.261 3.763 -17.906 1.00 0.00 H new ATOM 0 HD2 HIS A 2 7.703 6.435 -19.319 1.00 0.00 H new ATOM 0 HE1 HIS A 2 5.522 7.739 -15.921 1.00 0.00 H new ATOM 0 HE2 HIS A 2 6.691 8.481 -18.059 1.00 0.00 H new ATOM 29 N MET A 3 4.396 2.667 -18.226 1.00 0.00 N ATOM 30 CA MET A 3 2.946 2.716 -18.085 1.00 0.00 C ATOM 31 C MET A 3 2.551 3.113 -16.667 1.00 0.00 C ATOM 32 O MET A 3 1.572 3.830 -16.462 1.00 0.00 O ATOM 33 CB MET A 3 2.333 1.359 -18.437 1.00 0.00 C ATOM 34 CG MET A 3 2.809 0.226 -17.543 1.00 0.00 C ATOM 35 SD MET A 3 2.678 -1.388 -18.336 1.00 0.00 S ATOM 36 CE MET A 3 3.859 -2.333 -17.378 1.00 0.00 C ATOM 0 H MET A 3 4.856 1.987 -17.621 1.00 0.00 H new ATOM 0 HA MET A 3 2.564 3.469 -18.774 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.247 1.432 -18.370 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.573 1.119 -19.473 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.846 0.404 -17.259 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.223 0.223 -16.624 1.00 0.00 H new ATOM 0 HE1 MET A 3 3.892 -3.357 -17.749 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.847 -1.881 -17.470 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.558 -2.337 -16.330 1.00 0.00 H new ATOM 46 N GLY A 4 3.320 2.643 -15.689 1.00 0.00 N ATOM 47 CA GLY A 4 3.033 2.960 -14.302 1.00 0.00 C ATOM 48 C GLY A 4 3.239 1.773 -13.381 1.00 0.00 C ATOM 49 O GLY A 4 4.273 1.110 -13.436 1.00 0.00 O ATOM 0 H GLY A 4 4.136 2.049 -15.833 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.674 3.781 -13.980 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.003 3.307 -14.217 1.00 0.00 H new ATOM 53 N ALA A 5 2.251 1.506 -12.533 1.00 0.00 N ATOM 54 CA ALA A 5 2.329 0.392 -11.597 1.00 0.00 C ATOM 55 C ALA A 5 3.573 0.496 -10.720 1.00 0.00 C ATOM 56 O ALA A 5 4.199 -0.511 -10.394 1.00 0.00 O ATOM 57 CB ALA A 5 2.320 -0.930 -12.348 1.00 0.00 C ATOM 0 H ALA A 5 1.388 2.046 -12.475 1.00 0.00 H new ATOM 0 HA ALA A 5 1.455 0.435 -10.948 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.379 -1.753 -11.636 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.399 -1.014 -12.925 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.176 -0.971 -13.022 1.00 0.00 H new ATOM 63 N ALA A 6 3.925 1.721 -10.345 1.00 0.00 N ATOM 64 CA ALA A 6 5.094 1.956 -9.506 1.00 0.00 C ATOM 65 C ALA A 6 4.708 2.672 -8.216 1.00 0.00 C ATOM 66 O ALA A 6 5.571 3.098 -7.449 1.00 0.00 O ATOM 67 CB ALA A 6 6.137 2.762 -10.266 1.00 0.00 C ATOM 0 H ALA A 6 3.418 2.566 -10.609 1.00 0.00 H new ATOM 0 HA ALA A 6 5.521 0.988 -9.242 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.004 2.930 -9.627 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.443 2.213 -11.156 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.712 3.722 -10.560 1.00 0.00 H new ATOM 73 N ALA A 7 3.406 2.801 -7.983 1.00 0.00 N ATOM 74 CA ALA A 7 2.906 3.465 -6.785 1.00 0.00 C ATOM 75 C ALA A 7 1.387 3.364 -6.694 1.00 0.00 C ATOM 76 O ALA A 7 0.667 3.982 -7.480 1.00 0.00 O ATOM 77 CB ALA A 7 3.343 4.922 -6.767 1.00 0.00 C ATOM 0 H ALA A 7 2.678 2.454 -8.608 1.00 0.00 H new ATOM 0 HA ALA A 7 3.329 2.960 -5.917 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.962 5.405 -5.867 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.432 4.975 -6.775 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.948 5.431 -7.646 1.00 0.00 H new ATOM 83 N LEU A 8 0.907 2.583 -5.734 1.00 0.00 N ATOM 84 CA LEU A 8 -0.528 2.402 -5.541 1.00 0.00 C ATOM 85 C LEU A 8 -0.987 3.038 -4.233 1.00 0.00 C ATOM 86 O LEU A 8 -0.341 2.883 -3.196 1.00 0.00 O ATOM 87 CB LEU A 8 -0.879 0.913 -5.549 1.00 0.00 C ATOM 88 CG LEU A 8 0.015 0.008 -4.701 1.00 0.00 C ATOM 89 CD1 LEU A 8 -0.766 -1.196 -4.199 1.00 0.00 C ATOM 90 CD2 LEU A 8 1.231 -0.438 -5.500 1.00 0.00 C ATOM 0 H LEU A 8 1.490 2.065 -5.077 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.045 2.896 -6.364 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.907 0.801 -5.204 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.848 0.558 -6.579 1.00 0.00 H new ATOM 0 HG LEU A 8 0.360 0.576 -3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.113 -1.828 -3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.605 -0.858 -3.590 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.141 -1.766 -5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.857 -1.081 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.905 -0.989 -6.382 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.804 0.436 -5.809 1.00 0.00 H new ATOM 102 N ARG A 9 -2.107 3.752 -4.289 1.00 0.00 N ATOM 103 CA ARG A 9 -2.652 4.410 -3.107 1.00 0.00 C ATOM 104 C ARG A 9 -3.712 3.538 -2.439 1.00 0.00 C ATOM 105 O ARG A 9 -4.400 3.975 -1.517 1.00 0.00 O ATOM 106 CB ARG A 9 -3.256 5.764 -3.485 1.00 0.00 C ATOM 107 CG ARG A 9 -2.327 6.939 -3.222 1.00 0.00 C ATOM 108 CD ARG A 9 -1.085 6.873 -4.097 1.00 0.00 C ATOM 109 NE ARG A 9 -0.476 8.187 -4.281 1.00 0.00 N ATOM 110 CZ ARG A 9 0.557 8.412 -5.086 1.00 0.00 C ATOM 111 NH1 ARG A 9 1.092 7.416 -5.777 1.00 0.00 N ATOM 112 NH2 ARG A 9 1.056 9.637 -5.200 1.00 0.00 N ATOM 0 H ARG A 9 -2.654 3.889 -5.139 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.837 4.567 -2.401 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.522 5.751 -4.542 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.180 5.909 -2.925 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.857 7.873 -3.410 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.034 6.945 -2.172 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.359 6.197 -3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.348 6.456 -5.069 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.865 8.975 -3.763 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.711 6.474 -5.692 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.885 7.592 -6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.646 10.406 -4.670 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.849 9.809 -5.818 1.00 0.00 H new ATOM 126 N SER A 10 -3.838 2.302 -2.914 1.00 0.00 N ATOM 127 CA SER A 10 -4.816 1.370 -2.366 1.00 0.00 C ATOM 128 C SER A 10 -4.353 -0.072 -2.546 1.00 0.00 C ATOM 129 O SER A 10 -3.356 -0.337 -3.219 1.00 0.00 O ATOM 130 CB SER A 10 -6.175 1.569 -3.040 1.00 0.00 C ATOM 131 OG SER A 10 -6.021 1.991 -4.384 1.00 0.00 O ATOM 0 H SER A 10 -3.275 1.924 -3.676 1.00 0.00 H new ATOM 0 HA SER A 10 -4.914 1.571 -1.299 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.739 0.637 -3.011 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.754 2.309 -2.487 1.00 0.00 H new ATOM 0 HG SER A 10 -6.904 2.109 -4.793 1.00 0.00 H new ATOM 137 N CYS A 11 -5.083 -1.003 -1.940 1.00 0.00 N ATOM 138 CA CYS A 11 -4.749 -2.418 -2.032 1.00 0.00 C ATOM 139 C CYS A 11 -5.740 -3.154 -2.931 1.00 0.00 C ATOM 140 O CYS A 11 -6.791 -3.615 -2.490 1.00 0.00 O ATOM 141 CB CYS A 11 -4.739 -3.053 -0.640 1.00 0.00 C ATOM 142 SG CYS A 11 -3.756 -4.583 -0.527 1.00 0.00 S ATOM 0 H CYS A 11 -5.911 -0.801 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.755 -2.503 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.348 -2.329 0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.765 -3.271 -0.344 1.00 0.00 H new ATOM 147 N PRO A 12 -5.395 -3.266 -4.223 1.00 0.00 N ATOM 148 CA PRO A 12 -6.239 -3.944 -5.211 1.00 0.00 C ATOM 149 C PRO A 12 -6.288 -5.453 -4.992 1.00 0.00 C ATOM 150 O PRO A 12 -7.063 -6.157 -5.639 1.00 0.00 O ATOM 151 CB PRO A 12 -5.556 -3.620 -6.542 1.00 0.00 C ATOM 152 CG PRO A 12 -4.133 -3.361 -6.186 1.00 0.00 C ATOM 153 CD PRO A 12 -4.155 -2.739 -4.818 1.00 0.00 C ATOM 0 HA PRO A 12 -7.276 -3.614 -5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.644 -4.449 -7.244 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.009 -2.750 -7.018 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.556 -4.286 -6.185 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.665 -2.694 -6.910 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.278 -3.020 -4.235 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.166 -1.650 -4.872 1.00 0.00 H new ATOM 161 N MET A 13 -5.459 -5.941 -4.076 1.00 0.00 N ATOM 162 CA MET A 13 -5.411 -7.367 -3.772 1.00 0.00 C ATOM 163 C MET A 13 -6.609 -7.782 -2.924 1.00 0.00 C ATOM 164 O MET A 13 -7.180 -8.855 -3.123 1.00 0.00 O ATOM 165 CB MET A 13 -4.112 -7.710 -3.041 1.00 0.00 C ATOM 166 CG MET A 13 -3.541 -9.067 -3.421 1.00 0.00 C ATOM 167 SD MET A 13 -2.153 -9.554 -2.378 1.00 0.00 S ATOM 168 CE MET A 13 -1.195 -8.041 -2.361 1.00 0.00 C ATOM 0 H MET A 13 -4.812 -5.371 -3.531 1.00 0.00 H new ATOM 0 HA MET A 13 -5.446 -7.916 -4.713 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.370 -6.940 -3.254 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.293 -7.689 -1.966 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.326 -9.820 -3.349 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.217 -9.042 -4.462 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.338 -8.160 -1.698 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.845 -7.821 -3.370 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.818 -7.220 -2.005 1.00 0.00 H new ATOM 178 N CYS A 14 -6.985 -6.927 -1.979 1.00 0.00 N ATOM 179 CA CYS A 14 -8.115 -7.205 -1.102 1.00 0.00 C ATOM 180 C CYS A 14 -9.167 -6.105 -1.203 1.00 0.00 C ATOM 181 O CYS A 14 -10.112 -6.062 -0.416 1.00 0.00 O ATOM 182 CB CYS A 14 -7.641 -7.341 0.348 1.00 0.00 C ATOM 183 SG CYS A 14 -6.991 -5.797 1.064 1.00 0.00 S ATOM 0 H CYS A 14 -6.523 -6.035 -1.801 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.566 -8.145 -1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.472 -7.691 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.866 -8.106 0.396 1.00 0.00 H new ATOM 188 N GLN A 15 -8.995 -5.217 -2.178 1.00 0.00 N ATOM 189 CA GLN A 15 -9.929 -4.116 -2.382 1.00 0.00 C ATOM 190 C GLN A 15 -10.020 -3.241 -1.135 1.00 0.00 C ATOM 191 O GLN A 15 -11.110 -2.967 -0.635 1.00 0.00 O ATOM 192 CB GLN A 15 -11.314 -4.656 -2.742 1.00 0.00 C ATOM 193 CG GLN A 15 -11.461 -5.024 -4.209 1.00 0.00 C ATOM 194 CD GLN A 15 -12.730 -5.804 -4.492 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.323 -6.393 -3.588 1.00 0.00 O ATOM 196 NE2 GLN A 15 -13.153 -5.811 -5.750 1.00 0.00 N ATOM 0 H GLN A 15 -8.218 -5.239 -2.838 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.559 -3.506 -3.206 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.521 -5.536 -2.133 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.064 -3.908 -2.487 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.457 -4.114 -4.810 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.599 -5.615 -4.519 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.629 -5.309 -6.467 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.002 -6.319 -6.000 1.00 0.00 H new ATOM 205 N LYS A 16 -8.866 -2.806 -0.639 1.00 0.00 N ATOM 206 CA LYS A 16 -8.814 -1.960 0.548 1.00 0.00 C ATOM 207 C LYS A 16 -8.304 -0.566 0.200 1.00 0.00 C ATOM 208 O LYS A 16 -7.504 -0.400 -0.720 1.00 0.00 O ATOM 209 CB LYS A 16 -7.914 -2.594 1.611 1.00 0.00 C ATOM 210 CG LYS A 16 -7.694 -1.711 2.827 1.00 0.00 C ATOM 211 CD LYS A 16 -7.070 -2.487 3.974 1.00 0.00 C ATOM 212 CE LYS A 16 -6.917 -1.621 5.215 1.00 0.00 C ATOM 213 NZ LYS A 16 -8.173 -1.568 6.013 1.00 0.00 N ATOM 0 H LYS A 16 -7.954 -3.025 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.825 -1.869 0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.355 -3.538 1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.948 -2.829 1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.048 -0.875 2.559 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.646 -1.288 3.148 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.689 -3.353 4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.094 -2.865 3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.110 -2.013 5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.631 -0.611 4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.027 -0.968 6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.938 -1.170 5.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.432 -2.528 6.316 1.00 0.00 H new ATOM 227 N GLU A 17 -8.771 0.432 0.944 1.00 0.00 N ATOM 228 CA GLU A 17 -8.360 1.813 0.713 1.00 0.00 C ATOM 229 C GLU A 17 -7.440 2.299 1.829 1.00 0.00 C ATOM 230 O GLU A 17 -7.772 2.201 3.010 1.00 0.00 O ATOM 231 CB GLU A 17 -9.586 2.723 0.614 1.00 0.00 C ATOM 232 CG GLU A 17 -10.362 2.560 -0.682 1.00 0.00 C ATOM 233 CD GLU A 17 -11.527 3.524 -0.789 1.00 0.00 C ATOM 234 OE1 GLU A 17 -12.493 3.375 -0.010 1.00 0.00 O ATOM 235 OE2 GLU A 17 -11.475 4.427 -1.649 1.00 0.00 O ATOM 0 H GLU A 17 -9.433 0.311 1.711 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.812 1.851 -0.229 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.250 2.517 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.266 3.761 0.708 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.689 2.714 -1.526 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.733 1.538 -0.753 1.00 0.00 H new ATOM 242 N PHE A 18 -6.281 2.825 1.444 1.00 0.00 N ATOM 243 CA PHE A 18 -5.311 3.325 2.411 1.00 0.00 C ATOM 244 C PHE A 18 -5.669 4.740 2.857 1.00 0.00 C ATOM 245 O PHE A 18 -6.138 5.554 2.061 1.00 0.00 O ATOM 246 CB PHE A 18 -3.904 3.309 1.809 1.00 0.00 C ATOM 247 CG PHE A 18 -3.416 1.931 1.466 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.591 0.879 2.350 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.783 1.687 0.257 1.00 0.00 C ATOM 250 CE1 PHE A 18 -3.141 -0.390 2.038 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.332 0.420 -0.062 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.512 -0.620 0.829 1.00 0.00 C ATOM 0 H PHE A 18 -5.991 2.916 0.470 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.333 2.671 3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.895 3.924 0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.210 3.767 2.514 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.085 1.053 3.295 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.641 2.496 -0.444 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.281 -1.201 2.738 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.839 0.243 -1.007 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.162 -1.611 0.581 1.00 0.00 H new ATOM 262 N ALA A 19 -5.442 5.027 4.135 1.00 0.00 N ATOM 263 CA ALA A 19 -5.740 6.344 4.687 1.00 0.00 C ATOM 264 C ALA A 19 -4.752 7.387 4.176 1.00 0.00 C ATOM 265 O ALA A 19 -3.664 7.067 3.700 1.00 0.00 O ATOM 266 CB ALA A 19 -5.719 6.295 6.207 1.00 0.00 C ATOM 0 H ALA A 19 -5.053 4.366 4.807 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.738 6.633 4.358 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.943 7.284 6.606 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.467 5.584 6.558 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.732 5.981 6.547 1.00 0.00 H new ATOM 272 N PRO A 20 -5.140 8.668 4.275 1.00 0.00 N ATOM 273 CA PRO A 20 -4.304 9.785 3.828 1.00 0.00 C ATOM 274 C PRO A 20 -3.081 9.985 4.717 1.00 0.00 C ATOM 275 O PRO A 20 -2.170 10.740 4.374 1.00 0.00 O ATOM 276 CB PRO A 20 -5.240 10.992 3.929 1.00 0.00 C ATOM 277 CG PRO A 20 -6.242 10.609 4.964 1.00 0.00 C ATOM 278 CD PRO A 20 -6.426 9.123 4.832 1.00 0.00 C ATOM 0 HA PRO A 20 -3.905 9.620 2.827 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.696 11.891 4.218 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.719 11.203 2.973 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.892 10.872 5.962 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.184 11.134 4.808 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.634 8.657 5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.259 8.878 4.173 1.00 0.00 H new ATOM 286 N ARG A 21 -3.066 9.304 5.858 1.00 0.00 N ATOM 287 CA ARG A 21 -1.955 9.408 6.795 1.00 0.00 C ATOM 288 C ARG A 21 -0.853 8.412 6.445 1.00 0.00 C ATOM 289 O ARG A 21 0.320 8.636 6.745 1.00 0.00 O ATOM 290 CB ARG A 21 -2.441 9.166 8.225 1.00 0.00 C ATOM 291 CG ARG A 21 -3.143 7.831 8.412 1.00 0.00 C ATOM 292 CD ARG A 21 -3.119 7.388 9.865 1.00 0.00 C ATOM 293 NE ARG A 21 -3.725 8.380 10.750 1.00 0.00 N ATOM 294 CZ ARG A 21 -5.030 8.623 10.798 1.00 0.00 C ATOM 295 NH1 ARG A 21 -5.862 7.950 10.016 1.00 0.00 N ATOM 296 NH2 ARG A 21 -5.504 9.542 11.630 1.00 0.00 N ATOM 0 H ARG A 21 -3.811 8.674 6.156 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.546 10.416 6.724 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.589 9.217 8.903 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.122 9.968 8.509 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.176 7.911 8.072 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.661 7.075 7.792 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.650 6.441 9.964 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.089 7.209 10.172 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.112 8.915 11.365 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.501 7.243 9.375 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.864 8.139 10.055 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.866 10.062 12.233 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.506 9.728 11.667 1.00 0.00 H new ATOM 310 N LEU A 22 -1.239 7.310 5.809 1.00 0.00 N ATOM 311 CA LEU A 22 -0.285 6.279 5.419 1.00 0.00 C ATOM 312 C LEU A 22 0.672 6.798 4.351 1.00 0.00 C ATOM 313 O LEU A 22 0.330 7.691 3.576 1.00 0.00 O ATOM 314 CB LEU A 22 -1.024 5.043 4.900 1.00 0.00 C ATOM 315 CG LEU A 22 -1.788 4.230 5.946 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.653 3.175 5.273 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.822 3.584 6.928 1.00 0.00 C ATOM 0 H LEU A 22 -2.206 7.109 5.553 1.00 0.00 H new ATOM 0 HA LEU A 22 0.296 6.005 6.299 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.728 5.361 4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.300 4.387 4.417 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.440 4.906 6.500 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.189 2.606 6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.369 3.660 4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.021 2.502 4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.383 3.009 7.665 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.145 2.921 6.389 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.245 4.358 7.434 1.00 0.00 H new ATOM 329 N THR A 23 1.874 6.232 4.315 1.00 0.00 N ATOM 330 CA THR A 23 2.881 6.635 3.342 1.00 0.00 C ATOM 331 C THR A 23 3.289 5.466 2.454 1.00 0.00 C ATOM 332 O THR A 23 2.824 4.342 2.642 1.00 0.00 O ATOM 333 CB THR A 23 4.136 7.202 4.034 1.00 0.00 C ATOM 334 OG1 THR A 23 4.473 6.398 5.170 1.00 0.00 O ATOM 335 CG2 THR A 23 3.909 8.640 4.474 1.00 0.00 C ATOM 0 H THR A 23 2.174 5.492 4.950 1.00 0.00 H new ATOM 0 HA THR A 23 2.430 7.414 2.727 1.00 0.00 H new ATOM 0 HB THR A 23 4.958 7.184 3.319 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.007 5.538 5.112 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.809 9.018 4.960 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.681 9.255 3.604 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.075 8.679 5.175 1.00 0.00 H new ATOM 343 N GLN A 24 4.159 5.738 1.487 1.00 0.00 N ATOM 344 CA GLN A 24 4.629 4.707 0.569 1.00 0.00 C ATOM 345 C GLN A 24 5.152 3.495 1.334 1.00 0.00 C ATOM 346 O GLN A 24 4.959 2.353 0.915 1.00 0.00 O ATOM 347 CB GLN A 24 5.726 5.264 -0.339 1.00 0.00 C ATOM 348 CG GLN A 24 6.133 4.314 -1.454 1.00 0.00 C ATOM 349 CD GLN A 24 5.122 4.270 -2.582 1.00 0.00 C ATOM 350 OE1 GLN A 24 4.566 5.298 -2.974 1.00 0.00 O ATOM 351 NE2 GLN A 24 4.878 3.078 -3.113 1.00 0.00 N ATOM 0 H GLN A 24 4.553 6.664 1.319 1.00 0.00 H new ATOM 0 HA GLN A 24 3.786 4.391 -0.045 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.382 6.200 -0.778 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.602 5.498 0.265 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.101 4.619 -1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.258 3.312 -1.044 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.361 2.253 -2.758 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.208 2.987 -3.876 1.00 0.00 H new ATOM 360 N LEU A 25 5.814 3.751 2.457 1.00 0.00 N ATOM 361 CA LEU A 25 6.365 2.681 3.280 1.00 0.00 C ATOM 362 C LEU A 25 5.253 1.852 3.913 1.00 0.00 C ATOM 363 O LEU A 25 5.392 0.642 4.092 1.00 0.00 O ATOM 364 CB LEU A 25 7.266 3.264 4.372 1.00 0.00 C ATOM 365 CG LEU A 25 6.550 3.899 5.565 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.325 2.871 6.662 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.346 5.083 6.095 1.00 0.00 C ATOM 0 H LEU A 25 5.982 4.690 2.818 1.00 0.00 H new ATOM 0 HA LEU A 25 6.957 2.030 2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.914 2.470 4.743 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.912 4.016 3.919 1.00 0.00 H new ATOM 0 HG LEU A 25 5.578 4.261 5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.814 3.341 7.502 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.713 2.055 6.276 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.286 2.478 6.995 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.822 5.523 6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.332 4.745 6.413 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.454 5.830 5.309 1.00 0.00 H new ATOM 379 N ASP A 26 4.148 2.511 4.248 1.00 0.00 N ATOM 380 CA ASP A 26 3.009 1.833 4.857 1.00 0.00 C ATOM 381 C ASP A 26 2.299 0.944 3.841 1.00 0.00 C ATOM 382 O ASP A 26 1.931 -0.191 4.144 1.00 0.00 O ATOM 383 CB ASP A 26 2.028 2.857 5.430 1.00 0.00 C ATOM 384 CG ASP A 26 2.568 3.545 6.670 1.00 0.00 C ATOM 385 OD1 ASP A 26 3.484 4.381 6.531 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.074 3.245 7.777 1.00 0.00 O ATOM 0 H ASP A 26 4.017 3.513 4.108 1.00 0.00 H new ATOM 0 HA ASP A 26 3.381 1.204 5.666 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.804 3.606 4.671 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.089 2.360 5.674 1.00 0.00 H new ATOM 391 N VAL A 27 2.108 1.467 2.634 1.00 0.00 N ATOM 392 CA VAL A 27 1.443 0.721 1.574 1.00 0.00 C ATOM 393 C VAL A 27 2.132 -0.616 1.327 1.00 0.00 C ATOM 394 O VAL A 27 1.494 -1.669 1.350 1.00 0.00 O ATOM 395 CB VAL A 27 1.412 1.521 0.258 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.755 0.707 -0.847 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.690 2.845 0.457 1.00 0.00 C ATOM 0 H VAL A 27 2.405 2.405 2.366 1.00 0.00 H new ATOM 0 HA VAL A 27 0.420 0.543 1.906 1.00 0.00 H new ATOM 0 HB VAL A 27 2.438 1.734 -0.042 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.742 1.289 -1.769 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.318 -0.212 -1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.267 0.461 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.677 3.397 -0.483 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.334 2.656 0.781 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.208 3.432 1.216 1.00 0.00 H new ATOM 407 N ASP A 28 3.438 -0.568 1.091 1.00 0.00 N ATOM 408 CA ASP A 28 4.216 -1.775 0.841 1.00 0.00 C ATOM 409 C ASP A 28 4.098 -2.749 2.010 1.00 0.00 C ATOM 410 O ASP A 28 4.070 -3.964 1.817 1.00 0.00 O ATOM 411 CB ASP A 28 5.684 -1.422 0.601 1.00 0.00 C ATOM 412 CG ASP A 28 6.332 -2.314 -0.440 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.566 -3.503 -0.140 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.605 -1.823 -1.556 1.00 0.00 O ATOM 0 H ASP A 28 3.981 0.295 1.068 1.00 0.00 H new ATOM 0 HA ASP A 28 3.817 -2.256 -0.052 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.757 -0.383 0.281 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.233 -1.506 1.539 1.00 0.00 H new ATOM 419 N SER A 29 4.031 -2.206 3.221 1.00 0.00 N ATOM 420 CA SER A 29 3.922 -3.026 4.421 1.00 0.00 C ATOM 421 C SER A 29 2.727 -3.971 4.327 1.00 0.00 C ATOM 422 O SER A 29 2.860 -5.180 4.518 1.00 0.00 O ATOM 423 CB SER A 29 3.788 -2.139 5.660 1.00 0.00 C ATOM 424 OG SER A 29 4.340 -2.772 6.802 1.00 0.00 O ATOM 0 H SER A 29 4.050 -1.201 3.397 1.00 0.00 H new ATOM 0 HA SER A 29 4.830 -3.623 4.506 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.293 -1.189 5.487 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.737 -1.913 5.838 1.00 0.00 H new ATOM 0 HG SER A 29 4.244 -2.184 7.580 1.00 0.00 H new ATOM 430 N HIS A 30 1.559 -3.410 4.031 1.00 0.00 N ATOM 431 CA HIS A 30 0.339 -4.201 3.910 1.00 0.00 C ATOM 432 C HIS A 30 0.371 -5.059 2.650 1.00 0.00 C ATOM 433 O HIS A 30 -0.149 -6.175 2.633 1.00 0.00 O ATOM 434 CB HIS A 30 -0.886 -3.287 3.888 1.00 0.00 C ATOM 435 CG HIS A 30 -2.184 -4.027 3.781 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.133 -4.030 4.781 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.687 -4.790 2.784 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.165 -4.765 4.404 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.919 -5.238 3.195 1.00 0.00 N ATOM 0 H HIS A 30 1.431 -2.411 3.870 1.00 0.00 H new ATOM 0 HA HIS A 30 0.275 -4.860 4.776 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.895 -2.684 4.796 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.800 -2.598 3.048 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.052 -3.541 5.673 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.209 -5.007 1.840 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.057 -4.948 4.985 1.00 0.00 H new ATOM 447 N LEU A 31 0.984 -4.531 1.595 1.00 0.00 N ATOM 448 CA LEU A 31 1.083 -5.249 0.330 1.00 0.00 C ATOM 449 C LEU A 31 1.858 -6.551 0.501 1.00 0.00 C ATOM 450 O LEU A 31 1.684 -7.494 -0.271 1.00 0.00 O ATOM 451 CB LEU A 31 1.763 -4.373 -0.724 1.00 0.00 C ATOM 452 CG LEU A 31 0.906 -3.257 -1.325 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.729 -2.406 -2.279 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.306 -3.841 -2.037 1.00 0.00 C ATOM 0 H LEU A 31 1.419 -3.609 1.592 1.00 0.00 H new ATOM 0 HA LEU A 31 0.073 -5.490 -0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.649 -3.922 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.107 -5.016 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 31 0.554 -2.619 -0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.102 -1.618 -2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.564 -1.959 -1.740 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.112 -3.031 -3.086 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.904 -3.033 -2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.026 -4.502 -2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.909 -4.406 -1.326 1.00 0.00 H new ATOM 466 N ALA A 32 2.711 -6.597 1.519 1.00 0.00 N ATOM 467 CA ALA A 32 3.509 -7.785 1.794 1.00 0.00 C ATOM 468 C ALA A 32 2.701 -8.822 2.566 1.00 0.00 C ATOM 469 O ALA A 32 2.750 -10.013 2.261 1.00 0.00 O ATOM 470 CB ALA A 32 4.766 -7.409 2.566 1.00 0.00 C ATOM 0 H ALA A 32 2.867 -5.825 2.167 1.00 0.00 H new ATOM 0 HA ALA A 32 3.800 -8.226 0.841 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.353 -8.306 2.765 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.360 -6.710 1.977 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.487 -6.941 3.510 1.00 0.00 H new ATOM 476 N GLN A 33 1.960 -8.360 3.569 1.00 0.00 N ATOM 477 CA GLN A 33 1.143 -9.250 4.386 1.00 0.00 C ATOM 478 C GLN A 33 -0.101 -9.699 3.625 1.00 0.00 C ATOM 479 O GLN A 33 -0.600 -10.794 3.881 1.00 0.00 O ATOM 480 CB GLN A 33 0.735 -8.553 5.685 1.00 0.00 C ATOM 481 CG GLN A 33 1.915 -8.153 6.556 1.00 0.00 C ATOM 482 CD GLN A 33 1.571 -8.136 8.033 1.00 0.00 C ATOM 483 OE1 GLN A 33 1.771 -7.132 8.717 1.00 0.00 O ATOM 484 NE2 GLN A 33 1.049 -9.250 8.532 1.00 0.00 N ATOM 0 H GLN A 33 1.909 -7.377 3.835 1.00 0.00 H new ATOM 0 HA GLN A 33 1.739 -10.131 4.625 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.154 -7.663 5.443 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.082 -9.215 6.254 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.738 -8.847 6.387 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.264 -7.165 6.257 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.900 -10.059 7.928 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.796 -9.297 9.519 1.00 0.00 H new ATOM 493 N CYS A 34 -0.568 -8.856 2.717 1.00 0.00 N ATOM 494 CA CYS A 34 -1.746 -9.179 1.932 1.00 0.00 C ATOM 495 C CYS A 34 -1.415 -10.372 1.033 1.00 0.00 C ATOM 496 O CYS A 34 -2.131 -11.371 0.984 1.00 0.00 O ATOM 497 CB CYS A 34 -2.235 -7.974 1.123 1.00 0.00 C ATOM 498 SG CYS A 34 -4.025 -8.136 0.779 1.00 0.00 S ATOM 0 H CYS A 34 -0.151 -7.949 2.507 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.567 -9.445 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.044 -7.054 1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.681 -7.905 0.187 1.00 0.00 H new ATOM 503 N LEU A 35 -0.302 -10.243 0.319 1.00 0.00 N ATOM 504 CA LEU A 35 0.151 -11.294 -0.587 1.00 0.00 C ATOM 505 C LEU A 35 0.702 -12.484 0.194 1.00 0.00 C ATOM 506 O LEU A 35 0.657 -13.621 -0.275 1.00 0.00 O ATOM 507 CB LEU A 35 1.223 -10.751 -1.534 1.00 0.00 C ATOM 508 CG LEU A 35 2.658 -10.775 -1.008 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.335 -12.090 -1.361 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.448 -9.600 -1.564 1.00 0.00 C ATOM 0 H LEU A 35 0.303 -9.422 0.349 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.705 -11.630 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.187 -11.326 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.968 -9.722 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 35 2.628 -10.687 0.078 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.356 -12.088 -0.978 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.781 -12.916 -0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.354 -12.210 -2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.467 -9.632 -1.179 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.469 -9.658 -2.652 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.975 -8.667 -1.259 1.00 0.00 H new ATOM 522 N ALA A 36 1.219 -12.214 1.388 1.00 0.00 N ATOM 523 CA ALA A 36 1.773 -13.262 2.236 1.00 0.00 C ATOM 524 C ALA A 36 0.686 -14.225 2.701 1.00 0.00 C ATOM 525 O ALA A 36 0.932 -15.419 2.869 1.00 0.00 O ATOM 526 CB ALA A 36 2.489 -12.651 3.431 1.00 0.00 C ATOM 0 H ALA A 36 1.266 -11.278 1.790 1.00 0.00 H new ATOM 0 HA ALA A 36 2.494 -13.829 1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.898 -13.445 4.055 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.299 -12.011 3.082 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.784 -12.058 4.013 1.00 0.00 H new ATOM 532 N GLU A 37 -0.516 -13.697 2.908 1.00 0.00 N ATOM 533 CA GLU A 37 -1.640 -14.510 3.356 1.00 0.00 C ATOM 534 C GLU A 37 -2.240 -15.296 2.194 1.00 0.00 C ATOM 535 O GLU A 37 -2.765 -16.394 2.379 1.00 0.00 O ATOM 536 CB GLU A 37 -2.713 -13.628 3.998 1.00 0.00 C ATOM 537 CG GLU A 37 -2.494 -13.386 5.482 1.00 0.00 C ATOM 538 CD GLU A 37 -3.774 -13.022 6.208 1.00 0.00 C ATOM 539 OE1 GLU A 37 -4.465 -13.946 6.691 1.00 0.00 O ATOM 540 OE2 GLU A 37 -4.087 -11.817 6.293 1.00 0.00 O ATOM 0 H GLU A 37 -0.736 -12.710 2.773 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.270 -15.218 4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.739 -12.668 3.482 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.688 -14.094 3.854 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.067 -14.281 5.933 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.766 -12.585 5.612 1.00 0.00 H new ATOM 547 N SER A 38 -2.159 -14.725 0.997 1.00 0.00 N ATOM 548 CA SER A 38 -2.698 -15.370 -0.196 1.00 0.00 C ATOM 549 C SER A 38 -4.165 -15.737 0.001 1.00 0.00 C ATOM 550 O SER A 38 -4.673 -16.672 -0.619 1.00 0.00 O ATOM 551 CB SER A 38 -1.887 -16.622 -0.534 1.00 0.00 C ATOM 552 OG SER A 38 -0.941 -16.357 -1.556 1.00 0.00 O ATOM 0 H SER A 38 -1.726 -13.817 0.827 1.00 0.00 H new ATOM 0 HA SER A 38 -2.627 -14.665 -1.024 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.372 -16.978 0.359 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.559 -17.419 -0.854 1.00 0.00 H new ATOM 0 HG SER A 38 -0.434 -17.173 -1.752 1.00 0.00 H new ATOM 558 N THR A 39 -4.843 -14.994 0.872 1.00 0.00 N ATOM 559 CA THR A 39 -6.252 -15.242 1.153 1.00 0.00 C ATOM 560 C THR A 39 -7.067 -15.304 -0.133 1.00 0.00 C ATOM 561 O THR A 39 -8.082 -15.995 -0.202 1.00 0.00 O ATOM 562 CB THR A 39 -6.841 -14.152 2.068 1.00 0.00 C ATOM 563 OG1 THR A 39 -5.819 -13.621 2.919 1.00 0.00 O ATOM 564 CG2 THR A 39 -7.973 -14.712 2.918 1.00 0.00 C ATOM 0 H THR A 39 -4.439 -14.216 1.394 1.00 0.00 H new ATOM 0 HA THR A 39 -6.308 -16.204 1.662 1.00 0.00 H new ATOM 0 HB THR A 39 -7.239 -13.357 1.438 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.202 -12.928 3.496 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.373 -13.924 3.556 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.763 -15.090 2.269 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.594 -15.524 3.539 1.00 0.00 H new ATOM 572 N GLU A 40 -6.614 -14.577 -1.151 1.00 0.00 N ATOM 573 CA GLU A 40 -7.304 -14.552 -2.436 1.00 0.00 C ATOM 574 C GLU A 40 -7.308 -15.936 -3.078 1.00 0.00 C ATOM 575 O GLU A 40 -6.363 -16.313 -3.770 1.00 0.00 O ATOM 576 CB GLU A 40 -6.639 -13.543 -3.376 1.00 0.00 C ATOM 577 CG GLU A 40 -7.182 -12.130 -3.234 1.00 0.00 C ATOM 578 CD GLU A 40 -6.960 -11.293 -4.478 1.00 0.00 C ATOM 579 OE1 GLU A 40 -5.787 -11.002 -4.796 1.00 0.00 O ATOM 580 OE2 GLU A 40 -7.957 -10.929 -5.134 1.00 0.00 O ATOM 0 H GLU A 40 -5.774 -13.999 -1.111 1.00 0.00 H new ATOM 0 HA GLU A 40 -8.336 -14.249 -2.260 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.566 -13.532 -3.184 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.775 -13.874 -4.406 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.249 -12.175 -3.016 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.703 -11.644 -2.384 1.00 0.00 H new ATOM 587 N ASP A 41 -8.379 -16.686 -2.844 1.00 0.00 N ATOM 588 CA ASP A 41 -8.509 -18.028 -3.400 1.00 0.00 C ATOM 589 C ASP A 41 -9.237 -17.993 -4.739 1.00 0.00 C ATOM 590 O ASP A 41 -10.404 -18.376 -4.834 1.00 0.00 O ATOM 591 CB ASP A 41 -9.255 -18.938 -2.423 1.00 0.00 C ATOM 592 CG ASP A 41 -10.572 -18.342 -1.967 1.00 0.00 C ATOM 593 OD1 ASP A 41 -10.548 -17.453 -1.091 1.00 0.00 O ATOM 594 OD2 ASP A 41 -11.626 -18.765 -2.486 1.00 0.00 O ATOM 0 H ASP A 41 -9.170 -16.388 -2.273 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.507 -18.426 -3.562 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -9.441 -19.901 -2.898 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.625 -19.127 -1.554 1.00 0.00 H new ATOM 599 N VAL A 42 -8.542 -17.531 -5.774 1.00 0.00 N ATOM 600 CA VAL A 42 -9.122 -17.446 -7.108 1.00 0.00 C ATOM 601 C VAL A 42 -8.542 -18.515 -8.029 1.00 0.00 C ATOM 602 O VAL A 42 -7.358 -18.484 -8.367 1.00 0.00 O ATOM 603 CB VAL A 42 -8.884 -16.060 -7.737 1.00 0.00 C ATOM 604 CG1 VAL A 42 -9.541 -15.974 -9.105 1.00 0.00 C ATOM 605 CG2 VAL A 42 -9.403 -14.964 -6.818 1.00 0.00 C ATOM 0 H VAL A 42 -7.576 -17.210 -5.713 1.00 0.00 H new ATOM 0 HA VAL A 42 -10.194 -17.608 -6.997 1.00 0.00 H new ATOM 0 HB VAL A 42 -7.811 -15.918 -7.867 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -9.362 -14.988 -9.533 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -9.119 -16.736 -9.760 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.614 -16.136 -9.004 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.227 -13.991 -7.277 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -10.472 -15.101 -6.656 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -8.882 -15.014 -5.862 1.00 0.00 H new ATOM 615 N THR A 43 -9.385 -19.460 -8.434 1.00 0.00 N ATOM 616 CA THR A 43 -8.957 -20.539 -9.315 1.00 0.00 C ATOM 617 C THR A 43 -9.768 -20.549 -10.606 1.00 0.00 C ATOM 618 O THR A 43 -10.624 -21.410 -10.805 1.00 0.00 O ATOM 619 CB THR A 43 -9.090 -21.911 -8.628 1.00 0.00 C ATOM 620 OG1 THR A 43 -10.240 -21.923 -7.774 1.00 0.00 O ATOM 621 CG2 THR A 43 -7.845 -22.232 -7.814 1.00 0.00 C ATOM 0 H THR A 43 -10.368 -19.500 -8.166 1.00 0.00 H new ATOM 0 HA THR A 43 -7.908 -20.358 -9.550 1.00 0.00 H new ATOM 0 HB THR A 43 -9.205 -22.670 -9.402 1.00 0.00 H new ATOM 0 HG1 THR A 43 -10.318 -22.799 -7.343 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.962 -23.206 -7.338 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.976 -22.252 -8.471 1.00 0.00 H new ATOM 0 HG23 THR A 43 -7.704 -21.469 -7.049 1.00 0.00 H new ATOM 629 N TRP A 44 -9.492 -19.588 -11.479 1.00 0.00 N ATOM 630 CA TRP A 44 -10.195 -19.487 -12.753 1.00 0.00 C ATOM 631 C TRP A 44 -9.248 -19.738 -13.921 1.00 0.00 C ATOM 632 O TRP A 44 -8.038 -19.873 -13.734 1.00 0.00 O ATOM 633 CB TRP A 44 -10.844 -18.109 -12.893 1.00 0.00 C ATOM 634 CG TRP A 44 -11.800 -18.017 -14.043 1.00 0.00 C ATOM 635 CD1 TRP A 44 -12.508 -19.040 -14.606 1.00 0.00 C ATOM 636 CD2 TRP A 44 -12.151 -16.836 -14.773 1.00 0.00 C ATOM 637 NE1 TRP A 44 -13.278 -18.568 -15.641 1.00 0.00 N ATOM 638 CE2 TRP A 44 -13.078 -17.218 -15.763 1.00 0.00 C ATOM 639 CE3 TRP A 44 -11.775 -15.493 -14.685 1.00 0.00 C ATOM 640 CZ2 TRP A 44 -13.630 -16.305 -16.657 1.00 0.00 C ATOM 641 CZ3 TRP A 44 -12.324 -14.589 -15.574 1.00 0.00 C ATOM 642 CH2 TRP A 44 -13.244 -14.997 -16.548 1.00 0.00 C ATOM 0 H TRP A 44 -8.786 -18.867 -11.329 1.00 0.00 H new ATOM 0 HA TRP A 44 -10.972 -20.251 -12.771 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -11.372 -17.869 -11.970 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -10.063 -17.359 -13.018 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -12.468 -20.070 -14.284 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -13.898 -19.131 -16.224 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -11.068 -15.168 -13.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -14.338 -16.618 -17.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -12.039 -13.549 -15.517 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -13.657 -14.265 -17.226 1.00 0.00 H new TER 653 TRP A 44 HETATM 654 ZN ZN A 101 -4.569 -5.962 1.308 1.00 0.00 ZN