USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot -119:sc= 0.0239 USER MOD Single : A 8 GLN : amide:sc= -0.0229 K(o=-0.023,f=-4.6!) USER MOD Single : A 15 SER OG : rot 28:sc= -0.0587 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.161 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 151:sc= -0.0295 (180deg=-0.0867) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.088 9.526 -0.511 1.00 0.00 N ATOM 2 CA ALA A 1 -4.646 9.178 -0.580 1.00 0.00 C ATOM 3 C ALA A 1 -4.146 8.647 0.759 1.00 0.00 C ATOM 4 O ALA A 1 -4.213 9.337 1.776 1.00 0.00 O ATOM 5 CB ALA A 1 -3.830 10.391 -1.003 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.403 9.885 -1.435 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.638 8.679 -0.263 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.234 10.258 0.213 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.523 8.392 -1.325 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.775 10.122 -1.049 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.162 10.728 -1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.968 11.193 -0.278 1.00 0.00 H new ATOM 11 N ILE A 2 -3.644 7.416 0.751 1.00 0.00 N ATOM 12 CA ILE A 2 -3.131 6.791 1.962 1.00 0.00 C ATOM 13 C ILE A 2 -1.646 6.471 1.826 1.00 0.00 C ATOM 14 O ILE A 2 -1.265 5.531 1.127 1.00 0.00 O ATOM 15 CB ILE A 2 -3.903 5.500 2.297 1.00 0.00 C ATOM 16 CG1 ILE A 2 -5.407 5.721 2.123 1.00 0.00 C ATOM 17 CG2 ILE A 2 -3.587 5.046 3.715 1.00 0.00 C ATOM 18 CD1 ILE A 2 -6.221 4.446 2.183 1.00 0.00 C ATOM 0 H ILE A 2 -3.582 6.832 -0.083 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.270 7.505 2.774 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.588 4.716 1.608 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.757 6.402 2.899 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.585 6.210 1.165 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.140 4.133 3.936 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.518 4.854 3.806 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.877 5.826 4.420 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.277 4.682 2.052 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.899 3.771 1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.074 3.966 3.150 1.00 0.00 H new ATOM 30 N GLN A 3 -0.813 7.262 2.494 1.00 0.00 N ATOM 31 CA GLN A 3 0.633 7.071 2.445 1.00 0.00 C ATOM 32 C GLN A 3 1.056 5.866 3.278 1.00 0.00 C ATOM 33 O GLN A 3 0.216 5.120 3.783 1.00 0.00 O ATOM 34 CB GLN A 3 1.348 8.328 2.945 1.00 0.00 C ATOM 35 CG GLN A 3 2.204 9.002 1.886 1.00 0.00 C ATOM 36 CD GLN A 3 2.749 10.341 2.344 1.00 0.00 C ATOM 37 OE1 GLN A 3 3.906 10.447 2.749 1.00 0.00 O ATOM 38 NE2 GLN A 3 1.916 11.373 2.281 1.00 0.00 N ATOM 0 H GLN A 3 -1.115 8.043 3.077 1.00 0.00 H new ATOM 0 HA GLN A 3 0.914 6.886 1.408 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.605 9.039 3.307 1.00 0.00 H new ATOM 0 HB3 GLN A 3 1.977 8.064 3.795 1.00 0.00 H new ATOM 0 HG2 GLN A 3 3.034 8.346 1.623 1.00 0.00 H new ATOM 0 HG3 GLN A 3 1.612 9.145 0.982 1.00 0.00 H new ATOM 0 HE21 GLN A 3 0.964 11.240 1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 3 2.228 12.299 2.575 1.00 0.00 H new ATOM 47 N CYS A 4 2.367 5.682 3.418 1.00 0.00 N ATOM 48 CA CYS A 4 2.906 4.569 4.189 1.00 0.00 C ATOM 49 C CYS A 4 4.388 4.785 4.499 1.00 0.00 C ATOM 50 O CYS A 4 5.097 5.445 3.739 1.00 0.00 O ATOM 51 CB CYS A 4 2.723 3.256 3.425 1.00 0.00 C ATOM 52 SG CYS A 4 2.793 3.434 1.612 1.00 0.00 S ATOM 0 H CYS A 4 3.074 6.291 3.007 1.00 0.00 H new ATOM 0 HA CYS A 4 2.359 4.516 5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.495 2.554 3.740 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.763 2.819 3.700 1.00 0.00 H new ATOM 57 N PRO A 5 4.876 4.228 5.622 1.00 0.00 N ATOM 58 CA PRO A 5 6.281 4.363 6.025 1.00 0.00 C ATOM 59 C PRO A 5 7.222 3.569 5.124 1.00 0.00 C ATOM 60 O PRO A 5 6.829 2.556 4.545 1.00 0.00 O ATOM 61 CB PRO A 5 6.298 3.796 7.445 1.00 0.00 C ATOM 62 CG PRO A 5 5.163 2.834 7.478 1.00 0.00 C ATOM 63 CD PRO A 5 4.103 3.421 6.587 1.00 0.00 C ATOM 0 HA PRO A 5 6.627 5.395 5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.244 3.301 7.663 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.172 4.584 8.188 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.473 1.851 7.122 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.791 2.703 8.494 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.523 2.645 6.088 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.399 4.034 7.150 1.00 0.00 H new ATOM 71 N ASP A 6 8.463 4.035 5.015 1.00 0.00 N ATOM 72 CA ASP A 6 9.466 3.370 4.187 1.00 0.00 C ATOM 73 C ASP A 6 8.965 3.182 2.759 1.00 0.00 C ATOM 74 O ASP A 6 9.070 2.093 2.192 1.00 0.00 O ATOM 75 CB ASP A 6 9.841 2.015 4.792 1.00 0.00 C ATOM 76 CG ASP A 6 10.682 2.152 6.045 1.00 0.00 C ATOM 77 OD1 ASP A 6 11.791 2.719 5.957 1.00 0.00 O ATOM 78 OD2 ASP A 6 10.231 1.693 7.115 1.00 0.00 O ATOM 0 H ASP A 6 8.799 4.872 5.491 1.00 0.00 H new ATOM 0 HA ASP A 6 10.351 4.006 4.157 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.932 1.462 5.027 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.388 1.430 4.053 1.00 0.00 H new ATOM 83 N SER A 7 8.421 4.247 2.181 1.00 0.00 N ATOM 84 CA SER A 7 7.904 4.198 0.818 1.00 0.00 C ATOM 85 C SER A 7 7.982 5.571 0.157 1.00 0.00 C ATOM 86 O SER A 7 8.015 6.597 0.838 1.00 0.00 O ATOM 87 CB SER A 7 6.459 3.697 0.818 1.00 0.00 C ATOM 88 OG SER A 7 6.059 3.293 -0.480 1.00 0.00 O ATOM 0 H SER A 7 8.326 5.155 2.635 1.00 0.00 H new ATOM 0 HA SER A 7 8.520 3.505 0.245 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.361 2.860 1.509 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.797 4.485 1.177 1.00 0.00 H new ATOM 0 HG SER A 7 5.305 3.844 -0.776 1.00 0.00 H new ATOM 94 N GLN A 8 8.015 5.583 -1.171 1.00 0.00 N ATOM 95 CA GLN A 8 8.094 6.830 -1.924 1.00 0.00 C ATOM 96 C GLN A 8 6.819 7.067 -2.727 1.00 0.00 C ATOM 97 O GLN A 8 6.775 7.936 -3.598 1.00 0.00 O ATOM 98 CB GLN A 8 9.303 6.813 -2.864 1.00 0.00 C ATOM 99 CG GLN A 8 9.757 5.416 -3.256 1.00 0.00 C ATOM 100 CD GLN A 8 8.799 4.739 -4.215 1.00 0.00 C ATOM 101 OE1 GLN A 8 7.705 4.328 -3.831 1.00 0.00 O ATOM 102 NE2 GLN A 8 9.207 4.618 -5.474 1.00 0.00 N ATOM 0 H GLN A 8 7.988 4.743 -1.749 1.00 0.00 H new ATOM 0 HA GLN A 8 8.209 7.644 -1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 8 9.057 7.372 -3.767 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.132 7.333 -2.384 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.744 5.474 -3.715 1.00 0.00 H new ATOM 0 HG3 GLN A 8 9.858 4.806 -2.358 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.123 4.973 -5.750 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.605 4.170 -6.165 1.00 0.00 H new ATOM 111 N PHE A 9 5.780 6.291 -2.428 1.00 0.00 N ATOM 112 CA PHE A 9 4.504 6.421 -3.122 1.00 0.00 C ATOM 113 C PHE A 9 3.347 6.003 -2.219 1.00 0.00 C ATOM 114 O PHE A 9 3.541 5.275 -1.245 1.00 0.00 O ATOM 115 CB PHE A 9 4.510 5.584 -4.407 1.00 0.00 C ATOM 116 CG PHE A 9 4.090 4.152 -4.207 1.00 0.00 C ATOM 117 CD1 PHE A 9 4.839 3.299 -3.410 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.947 3.661 -4.817 1.00 0.00 C ATOM 119 CE1 PHE A 9 4.455 1.985 -3.226 1.00 0.00 C ATOM 120 CE2 PHE A 9 2.558 2.347 -4.637 1.00 0.00 C ATOM 121 CZ PHE A 9 3.313 1.508 -3.840 1.00 0.00 C ATOM 0 H PHE A 9 5.798 5.567 -1.710 1.00 0.00 H new ATOM 0 HA PHE A 9 4.365 7.469 -3.387 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.844 6.049 -5.134 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.512 5.602 -4.835 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.733 3.666 -2.928 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.353 4.313 -5.441 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.047 1.331 -2.603 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.665 1.977 -5.119 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.011 0.481 -3.697 1.00 0.00 H new ATOM 131 N GLU A 10 2.146 6.466 -2.550 1.00 0.00 N ATOM 132 CA GLU A 10 0.958 6.138 -1.768 1.00 0.00 C ATOM 133 C GLU A 10 -0.015 5.298 -2.588 1.00 0.00 C ATOM 134 O GLU A 10 0.192 5.079 -3.781 1.00 0.00 O ATOM 135 CB GLU A 10 0.267 7.415 -1.285 1.00 0.00 C ATOM 136 CG GLU A 10 0.465 8.606 -2.209 1.00 0.00 C ATOM 137 CD GLU A 10 -0.443 9.770 -1.860 1.00 0.00 C ATOM 138 OE1 GLU A 10 -0.628 10.037 -0.654 1.00 0.00 O ATOM 139 OE2 GLU A 10 -0.967 10.415 -2.792 1.00 0.00 O ATOM 0 H GLU A 10 1.969 7.069 -3.353 1.00 0.00 H new ATOM 0 HA GLU A 10 1.273 5.557 -0.901 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.801 7.222 -1.180 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.644 7.669 -0.294 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.504 8.932 -2.158 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.277 8.299 -3.238 1.00 0.00 H new ATOM 146 N CYS A 11 -1.075 4.828 -1.938 1.00 0.00 N ATOM 147 CA CYS A 11 -2.079 4.010 -2.607 1.00 0.00 C ATOM 148 C CYS A 11 -3.424 4.730 -2.662 1.00 0.00 C ATOM 149 O CYS A 11 -3.958 5.141 -1.631 1.00 0.00 O ATOM 150 CB CYS A 11 -2.235 2.671 -1.885 1.00 0.00 C ATOM 151 SG CYS A 11 -0.788 1.575 -2.035 1.00 0.00 S ATOM 0 H CYS A 11 -1.260 5.000 -0.950 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.743 3.831 -3.628 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.427 2.860 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.110 2.156 -2.281 1.00 0.00 H new ATOM 156 N PRO A 12 -3.995 4.896 -3.871 1.00 0.00 N ATOM 157 CA PRO A 12 -5.279 5.571 -4.049 1.00 0.00 C ATOM 158 C PRO A 12 -6.460 4.630 -3.833 1.00 0.00 C ATOM 159 O PRO A 12 -6.278 3.472 -3.454 1.00 0.00 O ATOM 160 CB PRO A 12 -5.216 6.023 -5.504 1.00 0.00 C ATOM 161 CG PRO A 12 -4.412 4.968 -6.186 1.00 0.00 C ATOM 162 CD PRO A 12 -3.432 4.446 -5.161 1.00 0.00 C ATOM 0 HA PRO A 12 -5.430 6.380 -3.334 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.213 6.106 -5.938 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.746 7.002 -5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.054 4.167 -6.552 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.889 5.377 -7.050 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.349 3.360 -5.204 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.432 4.848 -5.323 1.00 0.00 H new ATOM 170 N ASP A 13 -7.666 5.134 -4.077 1.00 0.00 N ATOM 171 CA ASP A 13 -8.879 4.339 -3.909 1.00 0.00 C ATOM 172 C ASP A 13 -8.981 3.793 -2.485 1.00 0.00 C ATOM 173 O ASP A 13 -8.519 4.425 -1.535 1.00 0.00 O ATOM 174 CB ASP A 13 -8.905 3.193 -4.926 1.00 0.00 C ATOM 175 CG ASP A 13 -10.071 3.300 -5.889 1.00 0.00 C ATOM 176 OD1 ASP A 13 -11.193 3.598 -5.431 1.00 0.00 O ATOM 177 OD2 ASP A 13 -9.860 3.085 -7.101 1.00 0.00 O ATOM 0 H ASP A 13 -7.830 6.090 -4.392 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.739 4.985 -4.085 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.972 3.190 -5.489 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.961 2.242 -4.396 1.00 0.00 H new ATOM 182 N PHE A 14 -9.587 2.617 -2.341 1.00 0.00 N ATOM 183 CA PHE A 14 -9.746 1.993 -1.032 1.00 0.00 C ATOM 184 C PHE A 14 -8.777 0.826 -0.861 1.00 0.00 C ATOM 185 O PHE A 14 -9.190 -0.308 -0.615 1.00 0.00 O ATOM 186 CB PHE A 14 -11.186 1.508 -0.842 1.00 0.00 C ATOM 187 CG PHE A 14 -11.908 1.237 -2.131 1.00 0.00 C ATOM 188 CD1 PHE A 14 -11.696 0.055 -2.824 1.00 0.00 C ATOM 189 CD2 PHE A 14 -12.795 2.165 -2.652 1.00 0.00 C ATOM 190 CE1 PHE A 14 -12.356 -0.195 -4.010 1.00 0.00 C ATOM 191 CE2 PHE A 14 -13.459 1.919 -3.838 1.00 0.00 C ATOM 192 CZ PHE A 14 -13.240 0.738 -4.518 1.00 0.00 C ATOM 0 H PHE A 14 -9.976 2.078 -3.115 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.521 2.743 -0.274 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.177 0.598 -0.243 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.740 2.257 -0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.007 -0.678 -2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.969 3.091 -2.125 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -12.182 -1.119 -4.541 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -14.149 2.650 -4.233 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.758 0.543 -5.445 1.00 0.00 H new ATOM 202 N SER A 15 -7.485 1.113 -0.989 1.00 0.00 N ATOM 203 CA SER A 15 -6.458 0.089 -0.846 1.00 0.00 C ATOM 204 C SER A 15 -5.363 0.549 0.109 1.00 0.00 C ATOM 205 O SER A 15 -4.925 1.698 0.061 1.00 0.00 O ATOM 206 CB SER A 15 -5.854 -0.257 -2.208 1.00 0.00 C ATOM 207 OG SER A 15 -5.596 0.913 -2.965 1.00 0.00 O ATOM 0 H SER A 15 -7.126 2.046 -1.191 1.00 0.00 H new ATOM 0 HA SER A 15 -6.927 -0.803 -0.431 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.928 -0.814 -2.067 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.536 -0.906 -2.757 1.00 0.00 H new ATOM 0 HG SER A 15 -5.430 1.665 -2.359 1.00 0.00 H new ATOM 213 N THR A 16 -4.925 -0.357 0.976 1.00 0.00 N ATOM 214 CA THR A 16 -3.881 -0.051 1.944 1.00 0.00 C ATOM 215 C THR A 16 -2.496 -0.312 1.361 1.00 0.00 C ATOM 216 O THR A 16 -2.358 -0.982 0.336 1.00 0.00 O ATOM 217 CB THR A 16 -4.049 -0.881 3.231 1.00 0.00 C ATOM 218 OG1 THR A 16 -3.113 -0.444 4.224 1.00 0.00 O ATOM 219 CG2 THR A 16 -3.846 -2.362 2.952 1.00 0.00 C ATOM 0 H THR A 16 -5.279 -1.312 1.027 1.00 0.00 H new ATOM 0 HA THR A 16 -3.975 1.007 2.187 1.00 0.00 H new ATOM 0 HB THR A 16 -5.064 -0.733 3.600 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.228 -0.976 5.039 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.970 -2.927 3.876 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.580 -2.698 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.842 -2.524 2.559 1.00 0.00 H new ATOM 227 N CYS A 17 -1.475 0.222 2.023 1.00 0.00 N ATOM 228 CA CYS A 17 -0.098 0.051 1.577 1.00 0.00 C ATOM 229 C CYS A 17 0.484 -1.258 2.102 1.00 0.00 C ATOM 230 O CYS A 17 0.996 -1.319 3.221 1.00 0.00 O ATOM 231 CB CYS A 17 0.758 1.228 2.044 1.00 0.00 C ATOM 232 SG CYS A 17 2.135 1.640 0.925 1.00 0.00 S ATOM 0 H CYS A 17 -1.576 0.778 2.872 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.094 0.017 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.120 2.105 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.162 1.000 3.030 1.00 0.00 H new ATOM 237 N CYS A 18 0.399 -2.304 1.287 1.00 0.00 N ATOM 238 CA CYS A 18 0.913 -3.617 1.664 1.00 0.00 C ATOM 239 C CYS A 18 2.397 -3.739 1.329 1.00 0.00 C ATOM 240 O CYS A 18 2.848 -3.272 0.283 1.00 0.00 O ATOM 241 CB CYS A 18 0.126 -4.716 0.948 1.00 0.00 C ATOM 242 SG CYS A 18 -0.353 -6.096 2.015 1.00 0.00 S ATOM 0 H CYS A 18 -0.022 -2.268 0.359 1.00 0.00 H new ATOM 0 HA CYS A 18 0.793 -3.732 2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.772 -4.279 0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.727 -5.100 0.123 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.015 -6.972 1.320 1.00 0.00 H new ATOM 248 N VAL A 19 3.151 -4.372 2.225 1.00 0.00 N ATOM 249 CA VAL A 19 4.584 -4.558 2.022 1.00 0.00 C ATOM 250 C VAL A 19 4.924 -6.034 1.834 1.00 0.00 C ATOM 251 O VAL A 19 4.470 -6.889 2.596 1.00 0.00 O ATOM 252 CB VAL A 19 5.398 -3.994 3.206 1.00 0.00 C ATOM 253 CG1 VAL A 19 4.881 -4.544 4.526 1.00 0.00 C ATOM 254 CG2 VAL A 19 6.880 -4.298 3.036 1.00 0.00 C ATOM 0 H VAL A 19 2.794 -4.764 3.096 1.00 0.00 H new ATOM 0 HA VAL A 19 4.852 -4.011 1.118 1.00 0.00 H new ATOM 0 HB VAL A 19 5.274 -2.911 3.218 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.469 -4.133 5.347 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.835 -4.263 4.653 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.967 -5.631 4.526 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.434 -3.891 3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.027 -5.377 2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.241 -3.844 2.113 1.00 0.00 H new ATOM 264 N MET A 20 5.724 -6.324 0.813 1.00 0.00 N ATOM 265 CA MET A 20 6.127 -7.696 0.522 1.00 0.00 C ATOM 266 C MET A 20 7.528 -7.972 1.057 1.00 0.00 C ATOM 267 O MET A 20 8.400 -7.103 1.016 1.00 0.00 O ATOM 268 CB MET A 20 6.083 -7.958 -0.985 1.00 0.00 C ATOM 269 CG MET A 20 4.988 -7.190 -1.709 1.00 0.00 C ATOM 270 SD MET A 20 3.982 -8.246 -2.768 1.00 0.00 S ATOM 271 CE MET A 20 4.500 -7.691 -4.390 1.00 0.00 C ATOM 0 H MET A 20 6.106 -5.628 0.173 1.00 0.00 H new ATOM 0 HA MET A 20 5.426 -8.367 1.018 1.00 0.00 H new ATOM 0 HB2 MET A 20 7.047 -7.693 -1.419 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.939 -9.025 -1.155 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.347 -6.701 -0.975 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.440 -6.403 -2.312 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.964 -8.253 -5.155 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.280 -6.629 -4.499 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.572 -7.853 -4.505 1.00 0.00 H new ATOM 281 N VAL A 21 7.740 -9.184 1.558 1.00 0.00 N ATOM 282 CA VAL A 21 9.037 -9.569 2.099 1.00 0.00 C ATOM 283 C VAL A 21 10.073 -9.708 0.987 1.00 0.00 C ATOM 284 O VAL A 21 11.275 -9.761 1.247 1.00 0.00 O ATOM 285 CB VAL A 21 8.949 -10.894 2.883 1.00 0.00 C ATOM 286 CG1 VAL A 21 10.221 -11.130 3.684 1.00 0.00 C ATOM 287 CG2 VAL A 21 7.733 -10.894 3.797 1.00 0.00 C ATOM 0 H VAL A 21 7.031 -9.916 1.600 1.00 0.00 H new ATOM 0 HA VAL A 21 9.347 -8.777 2.781 1.00 0.00 H new ATOM 0 HB VAL A 21 8.841 -11.709 2.167 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.138 -12.070 4.230 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.074 -11.177 3.007 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.363 -10.312 4.390 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.687 -11.837 4.342 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.810 -10.069 4.505 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.829 -10.776 3.200 1.00 0.00 H new ATOM 297 N ASP A 22 9.597 -9.760 -0.253 1.00 0.00 N ATOM 298 CA ASP A 22 10.479 -9.886 -1.408 1.00 0.00 C ATOM 299 C ASP A 22 11.440 -8.705 -1.490 1.00 0.00 C ATOM 300 O ASP A 22 12.659 -8.883 -1.506 1.00 0.00 O ATOM 301 CB ASP A 22 9.657 -9.978 -2.695 1.00 0.00 C ATOM 302 CG ASP A 22 10.331 -10.827 -3.753 1.00 0.00 C ATOM 303 OD1 ASP A 22 11.547 -10.646 -3.974 1.00 0.00 O ATOM 304 OD2 ASP A 22 9.643 -11.674 -4.362 1.00 0.00 O ATOM 0 H ASP A 22 8.604 -9.717 -0.484 1.00 0.00 H new ATOM 0 HA ASP A 22 11.062 -10.799 -1.290 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.677 -10.397 -2.467 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.491 -8.975 -3.089 1.00 0.00 H new ATOM 309 N GLY A 23 10.884 -7.498 -1.539 1.00 0.00 N ATOM 310 CA GLY A 23 11.705 -6.304 -1.617 1.00 0.00 C ATOM 311 C GLY A 23 11.012 -5.168 -2.343 1.00 0.00 C ATOM 312 O GLY A 23 11.667 -4.291 -2.907 1.00 0.00 O ATOM 0 H GLY A 23 9.879 -7.326 -1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.967 -5.981 -0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.638 -6.542 -2.128 1.00 0.00 H new ATOM 316 N SER A 24 9.682 -5.183 -2.328 1.00 0.00 N ATOM 317 CA SER A 24 8.897 -4.147 -2.990 1.00 0.00 C ATOM 318 C SER A 24 7.545 -3.968 -2.304 1.00 0.00 C ATOM 319 O SER A 24 7.088 -4.847 -1.574 1.00 0.00 O ATOM 320 CB SER A 24 8.695 -4.500 -4.467 1.00 0.00 C ATOM 321 OG SER A 24 7.417 -4.095 -4.923 1.00 0.00 O ATOM 0 H SER A 24 9.126 -5.901 -1.864 1.00 0.00 H new ATOM 0 HA SER A 24 9.444 -3.207 -2.920 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.467 -4.018 -5.067 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.809 -5.575 -4.605 1.00 0.00 H new ATOM 0 HG SER A 24 7.317 -4.332 -5.869 1.00 0.00 H new ATOM 327 N TRP A 25 6.911 -2.824 -2.545 1.00 0.00 N ATOM 328 CA TRP A 25 5.613 -2.528 -1.951 1.00 0.00 C ATOM 329 C TRP A 25 4.483 -2.855 -2.922 1.00 0.00 C ATOM 330 O TRP A 25 4.726 -3.215 -4.075 1.00 0.00 O ATOM 331 CB TRP A 25 5.539 -1.056 -1.539 1.00 0.00 C ATOM 332 CG TRP A 25 6.332 -0.743 -0.308 1.00 0.00 C ATOM 333 CD1 TRP A 25 7.671 -0.488 -0.240 1.00 0.00 C ATOM 334 CD2 TRP A 25 5.838 -0.652 1.034 1.00 0.00 C ATOM 335 NE1 TRP A 25 8.040 -0.245 1.061 1.00 0.00 N ATOM 336 CE2 TRP A 25 6.933 -0.340 1.862 1.00 0.00 C ATOM 337 CE3 TRP A 25 4.576 -0.804 1.617 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.804 -0.179 3.238 1.00 0.00 C ATOM 339 CZ3 TRP A 25 4.450 -0.642 2.984 1.00 0.00 C ATOM 340 CH2 TRP A 25 5.557 -0.333 3.781 1.00 0.00 C ATOM 0 H TRP A 25 7.276 -2.087 -3.148 1.00 0.00 H new ATOM 0 HA TRP A 25 5.497 -3.151 -1.064 1.00 0.00 H new ATOM 0 HB2 TRP A 25 5.899 -0.438 -2.361 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.497 -0.786 -1.369 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.343 -0.479 -1.086 1.00 0.00 H new ATOM 0 HE1 TRP A 25 8.985 -0.029 1.379 1.00 0.00 H new ATOM 0 HE3 TRP A 25 3.715 -1.044 1.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 7.657 0.059 3.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.480 -0.756 3.445 1.00 0.00 H new ATOM 0 HH2 TRP A 25 5.425 -0.214 4.846 1.00 0.00 H new ATOM 351 N GLY A 26 3.248 -2.729 -2.448 1.00 0.00 N ATOM 352 CA GLY A 26 2.097 -3.013 -3.284 1.00 0.00 C ATOM 353 C GLY A 26 0.794 -2.584 -2.638 1.00 0.00 C ATOM 354 O GLY A 26 0.642 -2.667 -1.420 1.00 0.00 O ATOM 0 H GLY A 26 3.024 -2.435 -1.498 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.211 -2.502 -4.240 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.060 -4.082 -3.496 1.00 0.00 H new ATOM 358 N CYS A 27 -0.145 -2.121 -3.455 1.00 0.00 N ATOM 359 CA CYS A 27 -1.441 -1.672 -2.955 1.00 0.00 C ATOM 360 C CYS A 27 -2.436 -2.826 -2.904 1.00 0.00 C ATOM 361 O CYS A 27 -2.649 -3.521 -3.898 1.00 0.00 O ATOM 362 CB CYS A 27 -1.986 -0.549 -3.836 1.00 0.00 C ATOM 363 SG CYS A 27 -0.891 0.903 -3.947 1.00 0.00 S ATOM 0 H CYS A 27 -0.034 -2.046 -4.466 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.302 -1.295 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.158 -0.939 -4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.954 -0.233 -3.447 1.00 0.00 H new ATOM 368 N CYS A 28 -3.044 -3.023 -1.738 1.00 0.00 N ATOM 369 CA CYS A 28 -4.019 -4.093 -1.555 1.00 0.00 C ATOM 370 C CYS A 28 -5.314 -3.551 -0.950 1.00 0.00 C ATOM 371 O CYS A 28 -5.318 -3.063 0.180 1.00 0.00 O ATOM 372 CB CYS A 28 -3.442 -5.188 -0.656 1.00 0.00 C ATOM 373 SG CYS A 28 -3.746 -6.868 -1.252 1.00 0.00 S ATOM 0 H CYS A 28 -2.879 -2.456 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.245 -4.517 -2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.367 -5.036 -0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.867 -5.085 0.342 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.219 -7.723 -0.427 1.00 0.00 H new ATOM 379 N PRO A 29 -6.433 -3.631 -1.695 1.00 0.00 N ATOM 380 CA PRO A 29 -7.734 -3.144 -1.221 1.00 0.00 C ATOM 381 C PRO A 29 -8.095 -3.694 0.154 1.00 0.00 C ATOM 382 O PRO A 29 -7.969 -4.893 0.406 1.00 0.00 O ATOM 383 CB PRO A 29 -8.714 -3.659 -2.278 1.00 0.00 C ATOM 384 CG PRO A 29 -7.896 -3.801 -3.514 1.00 0.00 C ATOM 385 CD PRO A 29 -6.520 -4.199 -3.056 1.00 0.00 C ATOM 0 HA PRO A 29 -7.744 -2.060 -1.104 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -9.152 -4.612 -1.981 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -9.539 -2.962 -2.427 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.320 -4.555 -4.178 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.866 -2.865 -4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -6.397 -5.282 -3.048 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.747 -3.795 -3.710 1.00 0.00 H new ATOM 393 N MET A 30 -8.543 -2.811 1.041 1.00 0.00 N ATOM 394 CA MET A 30 -8.923 -3.205 2.392 1.00 0.00 C ATOM 395 C MET A 30 -10.100 -4.178 2.364 1.00 0.00 C ATOM 396 O MET A 30 -10.927 -4.135 1.453 1.00 0.00 O ATOM 397 CB MET A 30 -9.283 -1.972 3.221 1.00 0.00 C ATOM 398 CG MET A 30 -8.174 -1.523 4.159 1.00 0.00 C ATOM 399 SD MET A 30 -8.703 -1.459 5.882 1.00 0.00 S ATOM 400 CE MET A 30 -7.412 -2.420 6.669 1.00 0.00 C ATOM 0 H MET A 30 -8.652 -1.816 0.847 1.00 0.00 H new ATOM 0 HA MET A 30 -8.072 -3.707 2.852 1.00 0.00 H new ATOM 0 HB2 MET A 30 -9.532 -1.152 2.547 1.00 0.00 H new ATOM 0 HB3 MET A 30 -10.177 -2.187 3.806 1.00 0.00 H new ATOM 0 HG2 MET A 30 -7.328 -2.205 4.068 1.00 0.00 H new ATOM 0 HG3 MET A 30 -7.823 -0.537 3.854 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.275 -2.075 7.694 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.694 -3.473 6.675 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.480 -2.298 6.118 1.00 0.00 H new ATOM 410 N PRO A 31 -10.195 -5.072 3.365 1.00 0.00 N ATOM 411 CA PRO A 31 -11.282 -6.055 3.445 1.00 0.00 C ATOM 412 C PRO A 31 -12.631 -5.401 3.719 1.00 0.00 C ATOM 413 O PRO A 31 -13.665 -5.859 3.231 1.00 0.00 O ATOM 414 CB PRO A 31 -10.871 -6.948 4.618 1.00 0.00 C ATOM 415 CG PRO A 31 -9.989 -6.090 5.456 1.00 0.00 C ATOM 416 CD PRO A 31 -9.255 -5.197 4.496 1.00 0.00 C ATOM 0 HA PRO A 31 -11.412 -6.597 2.508 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -11.741 -7.289 5.179 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -10.345 -7.838 4.273 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.573 -5.505 6.166 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.293 -6.695 6.038 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.029 -4.228 4.940 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.306 -5.634 4.185 1.00 0.00 H new ATOM 424 N GLN A 32 -12.613 -4.326 4.500 1.00 0.00 N ATOM 425 CA GLN A 32 -13.835 -3.605 4.841 1.00 0.00 C ATOM 426 C GLN A 32 -13.936 -2.302 4.055 1.00 0.00 C ATOM 427 O GLN A 32 -15.053 -1.751 3.968 1.00 0.00 O ATOM 428 CB GLN A 32 -13.876 -3.313 6.343 1.00 0.00 C ATOM 429 CG GLN A 32 -13.944 -4.562 7.206 1.00 0.00 C ATOM 430 CD GLN A 32 -15.168 -4.585 8.099 1.00 0.00 C ATOM 431 OE1 GLN A 32 -16.295 -4.408 7.635 1.00 0.00 O ATOM 432 NE2 GLN A 32 -14.954 -4.804 9.392 1.00 0.00 N ATOM 0 H GLN A 32 -11.765 -3.934 4.909 1.00 0.00 H new ATOM 0 HA GLN A 32 -14.685 -4.234 4.576 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -12.990 -2.740 6.617 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -14.741 -2.685 6.559 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -13.950 -5.443 6.564 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -13.047 -4.623 7.823 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -14.004 -4.946 9.735 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -15.740 -4.830 10.042 1.00 0.00 H new TER 441 GLN A 32