USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 299 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 2 MET CE :methyl 160:sc= -0.0717 (180deg=-0.509) USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00878 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 86:sc= 0.537 USER MOD Single : A 21 THR OG1 : rot -120:sc= -1.48 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 168:sc= 0.357 USER MOD Single : A 26 SER OG : rot 180:sc= -0.476 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.766 USER MOD Single : A 30 HIS : no HE2:sc= 0.107 K(o=0.23,f=-4.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 32:sc= 0.0201 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.277 10.824 8.205 1.00 0.00 N ATOM 2 CA ALA A 1 10.921 10.502 6.798 1.00 0.00 C ATOM 3 C ALA A 1 11.930 11.105 5.827 1.00 0.00 C ATOM 4 O ALA A 1 12.048 12.325 5.717 1.00 0.00 O ATOM 5 CB ALA A 1 9.520 11.002 6.481 1.00 0.00 C ATOM 0 H1 ALA A 1 10.575 10.402 8.846 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.219 10.439 8.422 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.287 11.856 8.333 1.00 0.00 H new ATOM 0 HA ALA A 1 10.944 9.418 6.682 1.00 0.00 H new ATOM 0 HB1 ALA A 1 9.272 10.760 5.448 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.803 10.523 7.148 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.479 12.082 6.620 1.00 0.00 H new ATOM 13 N MET A 2 12.656 10.242 5.124 1.00 0.00 N ATOM 14 CA MET A 2 13.655 10.689 4.161 1.00 0.00 C ATOM 15 C MET A 2 13.901 9.625 3.097 1.00 0.00 C ATOM 16 O MET A 2 15.009 9.497 2.577 1.00 0.00 O ATOM 17 CB MET A 2 14.966 11.027 4.874 1.00 0.00 C ATOM 18 CG MET A 2 14.807 12.047 5.989 1.00 0.00 C ATOM 19 SD MET A 2 16.389 12.627 6.630 1.00 0.00 S ATOM 20 CE MET A 2 16.978 13.600 5.246 1.00 0.00 C ATOM 0 H MET A 2 12.571 9.229 5.203 1.00 0.00 H new ATOM 0 HA MET A 2 13.274 11.585 3.671 1.00 0.00 H new ATOM 0 HB2 MET A 2 15.391 10.112 5.288 1.00 0.00 H new ATOM 0 HB3 MET A 2 15.679 11.408 4.143 1.00 0.00 H new ATOM 0 HG2 MET A 2 14.235 12.898 5.619 1.00 0.00 H new ATOM 0 HG3 MET A 2 14.230 11.605 6.801 1.00 0.00 H new ATOM 0 HE1 MET A 2 17.741 14.298 5.590 1.00 0.00 H new ATOM 0 HE2 MET A 2 17.404 12.939 4.492 1.00 0.00 H new ATOM 0 HE3 MET A 2 16.147 14.156 4.813 1.00 0.00 H new ATOM 30 N ASP A 3 12.859 8.863 2.778 1.00 0.00 N ATOM 31 CA ASP A 3 12.962 7.809 1.775 1.00 0.00 C ATOM 32 C ASP A 3 11.669 7.690 0.976 1.00 0.00 C ATOM 33 O ASP A 3 10.574 7.815 1.525 1.00 0.00 O ATOM 34 CB ASP A 3 13.287 6.471 2.443 1.00 0.00 C ATOM 35 CG ASP A 3 14.779 6.252 2.604 1.00 0.00 C ATOM 36 OD1 ASP A 3 15.369 6.843 3.533 1.00 0.00 O ATOM 37 OD2 ASP A 3 15.357 5.490 1.801 1.00 0.00 O ATOM 0 H ASP A 3 11.935 8.956 3.199 1.00 0.00 H new ATOM 0 HA ASP A 3 13.768 8.071 1.090 1.00 0.00 H new ATOM 0 HB2 ASP A 3 12.809 6.431 3.422 1.00 0.00 H new ATOM 0 HB3 ASP A 3 12.866 5.660 1.849 1.00 0.00 H new ATOM 42 N CYS A 4 11.803 7.448 -0.324 1.00 0.00 N ATOM 43 CA CYS A 4 10.645 7.313 -1.200 1.00 0.00 C ATOM 44 C CYS A 4 10.114 5.883 -1.183 1.00 0.00 C ATOM 45 O CYS A 4 8.912 5.654 -1.318 1.00 0.00 O ATOM 46 CB CYS A 4 11.009 7.717 -2.629 1.00 0.00 C ATOM 47 SG CYS A 4 11.172 9.515 -2.875 1.00 0.00 S ATOM 0 H CYS A 4 12.702 7.341 -0.794 1.00 0.00 H new ATOM 0 HA CYS A 4 9.863 7.977 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.949 7.237 -2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.247 7.336 -3.308 1.00 0.00 H new ATOM 52 N THR A 5 11.019 4.924 -1.018 1.00 0.00 N ATOM 53 CA THR A 5 10.643 3.515 -0.984 1.00 0.00 C ATOM 54 C THR A 5 9.976 3.099 -2.291 1.00 0.00 C ATOM 55 O THR A 5 9.688 3.935 -3.146 1.00 0.00 O ATOM 56 CB THR A 5 9.701 3.246 0.191 1.00 0.00 C ATOM 57 OG1 THR A 5 10.005 4.096 1.282 1.00 0.00 O ATOM 58 CG2 THR A 5 9.761 1.819 0.691 1.00 0.00 C ATOM 0 H THR A 5 12.018 5.097 -0.906 1.00 0.00 H new ATOM 0 HA THR A 5 11.550 2.925 -0.856 1.00 0.00 H new ATOM 0 HB THR A 5 8.699 3.438 -0.192 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.391 3.910 2.023 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.069 1.696 1.524 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.483 1.139 -0.115 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.774 1.592 1.024 1.00 0.00 H new ATOM 66 N THR A 6 9.734 1.800 -2.438 1.00 0.00 N ATOM 67 CA THR A 6 9.101 1.273 -3.641 1.00 0.00 C ATOM 68 C THR A 6 8.110 0.166 -3.295 1.00 0.00 C ATOM 69 O THR A 6 8.359 -0.648 -2.405 1.00 0.00 O ATOM 70 CB THR A 6 10.160 0.741 -4.608 1.00 0.00 C ATOM 71 OG1 THR A 6 11.267 0.214 -3.899 1.00 0.00 O ATOM 72 CG2 THR A 6 10.683 1.793 -5.561 1.00 0.00 C ATOM 0 H THR A 6 9.967 1.094 -1.740 1.00 0.00 H new ATOM 0 HA THR A 6 8.556 2.086 -4.120 1.00 0.00 H new ATOM 0 HB THR A 6 9.658 -0.033 -5.188 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.932 -0.123 -4.535 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.430 1.349 -6.219 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.860 2.184 -6.159 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.136 2.605 -4.993 1.00 0.00 H new ATOM 80 N GLY A 7 6.986 0.142 -4.003 1.00 0.00 N ATOM 81 CA GLY A 7 5.974 -0.868 -3.757 1.00 0.00 C ATOM 82 C GLY A 7 4.631 -0.505 -4.362 1.00 0.00 C ATOM 83 O GLY A 7 4.371 0.666 -4.639 1.00 0.00 O ATOM 0 H GLY A 7 6.758 0.805 -4.744 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.308 -1.820 -4.168 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.859 -1.008 -2.682 1.00 0.00 H new ATOM 87 N PRO A 8 3.750 -1.496 -4.581 1.00 0.00 N ATOM 88 CA PRO A 8 2.425 -1.260 -5.162 1.00 0.00 C ATOM 89 C PRO A 8 1.484 -0.551 -4.192 1.00 0.00 C ATOM 90 O PRO A 8 0.447 -1.093 -3.807 1.00 0.00 O ATOM 91 CB PRO A 8 1.917 -2.670 -5.468 1.00 0.00 C ATOM 92 CG PRO A 8 2.625 -3.545 -4.493 1.00 0.00 C ATOM 93 CD PRO A 8 3.978 -2.923 -4.281 1.00 0.00 C ATOM 0 HA PRO A 8 2.472 -0.610 -6.036 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.836 -2.736 -5.348 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.142 -2.958 -6.495 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.074 -3.609 -3.555 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.719 -4.561 -4.877 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.331 -3.067 -3.260 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.728 -3.358 -4.942 1.00 0.00 H new ATOM 101 N CYS A 9 1.852 0.665 -3.800 1.00 0.00 N ATOM 102 CA CYS A 9 1.040 1.449 -2.876 1.00 0.00 C ATOM 103 C CYS A 9 1.652 2.827 -2.647 1.00 0.00 C ATOM 104 O CYS A 9 1.620 3.356 -1.536 1.00 0.00 O ATOM 105 CB CYS A 9 0.893 0.714 -1.542 1.00 0.00 C ATOM 106 SG CYS A 9 -0.707 0.989 -0.714 1.00 0.00 S ATOM 0 H CYS A 9 2.707 1.129 -4.108 1.00 0.00 H new ATOM 0 HA CYS A 9 0.053 1.580 -3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.023 -0.355 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.695 1.031 -0.875 1.00 0.00 H new ATOM 111 N CYS A 10 2.209 3.404 -3.707 1.00 0.00 N ATOM 112 CA CYS A 10 2.828 4.722 -3.623 1.00 0.00 C ATOM 113 C CYS A 10 3.178 5.248 -5.011 1.00 0.00 C ATOM 114 O CYS A 10 3.364 4.475 -5.950 1.00 0.00 O ATOM 115 CB CYS A 10 4.087 4.663 -2.755 1.00 0.00 C ATOM 116 SG CYS A 10 5.217 3.296 -3.173 1.00 0.00 S ATOM 0 H CYS A 10 2.244 2.980 -4.634 1.00 0.00 H new ATOM 0 HA CYS A 10 2.111 5.404 -3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.625 5.606 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.791 4.568 -1.710 1.00 0.00 H new ATOM 121 N ARG A 11 3.265 6.569 -5.133 1.00 0.00 N ATOM 122 CA ARG A 11 3.591 7.199 -6.407 1.00 0.00 C ATOM 123 C ARG A 11 5.099 7.386 -6.551 1.00 0.00 C ATOM 124 O ARG A 11 5.575 8.484 -6.843 1.00 0.00 O ATOM 125 CB ARG A 11 2.878 8.549 -6.528 1.00 0.00 C ATOM 126 CG ARG A 11 2.289 8.804 -7.906 1.00 0.00 C ATOM 127 CD ARG A 11 3.346 8.693 -8.993 1.00 0.00 C ATOM 128 NE ARG A 11 3.500 7.320 -9.469 1.00 0.00 N ATOM 129 CZ ARG A 11 2.671 6.737 -10.331 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.629 7.402 -10.815 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.884 5.485 -10.712 1.00 0.00 N ATOM 0 H ARG A 11 3.114 7.223 -4.365 1.00 0.00 H new ATOM 0 HA ARG A 11 3.249 6.544 -7.209 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.081 8.597 -5.786 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.583 9.346 -6.290 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.490 8.088 -8.099 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.841 9.797 -7.933 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.076 9.338 -9.829 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.300 9.053 -8.609 1.00 0.00 H new ATOM 0 HE ARG A 11 4.289 6.777 -9.120 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.460 8.366 -10.526 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.997 6.949 -11.476 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.683 4.969 -10.344 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.249 5.038 -11.373 1.00 0.00 H new ATOM 145 N GLN A 12 5.848 6.305 -6.343 1.00 0.00 N ATOM 146 CA GLN A 12 7.306 6.342 -6.448 1.00 0.00 C ATOM 147 C GLN A 12 7.935 7.095 -5.276 1.00 0.00 C ATOM 148 O GLN A 12 9.143 7.331 -5.259 1.00 0.00 O ATOM 149 CB GLN A 12 7.729 6.994 -7.765 1.00 0.00 C ATOM 150 CG GLN A 12 6.939 6.505 -8.969 1.00 0.00 C ATOM 151 CD GLN A 12 7.818 6.245 -10.177 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.294 5.129 -10.384 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.038 7.278 -10.982 1.00 0.00 N ATOM 0 H GLN A 12 5.468 5.390 -6.100 1.00 0.00 H new ATOM 0 HA GLN A 12 7.662 5.312 -6.422 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.613 8.074 -7.679 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.788 6.800 -7.933 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.411 5.589 -8.705 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.182 7.246 -9.228 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.623 8.186 -10.772 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.622 7.164 -11.811 1.00 0.00 H new ATOM 162 N CYS A 13 7.115 7.472 -4.299 1.00 0.00 N ATOM 163 CA CYS A 13 7.602 8.196 -3.131 1.00 0.00 C ATOM 164 C CYS A 13 6.476 8.432 -2.130 1.00 0.00 C ATOM 165 O CYS A 13 6.608 8.121 -0.947 1.00 0.00 O ATOM 166 CB CYS A 13 8.215 9.533 -3.552 1.00 0.00 C ATOM 167 SG CYS A 13 9.359 10.246 -2.326 1.00 0.00 S ATOM 0 H CYS A 13 6.112 7.288 -4.294 1.00 0.00 H new ATOM 0 HA CYS A 13 8.369 7.588 -2.651 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.747 9.396 -4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.412 10.245 -3.741 1.00 0.00 H new ATOM 172 N LYS A 14 5.367 8.984 -2.615 1.00 0.00 N ATOM 173 CA LYS A 14 4.217 9.261 -1.763 1.00 0.00 C ATOM 174 C LYS A 14 3.383 8.001 -1.550 1.00 0.00 C ATOM 175 O LYS A 14 2.909 7.390 -2.508 1.00 0.00 O ATOM 176 CB LYS A 14 3.352 10.361 -2.381 1.00 0.00 C ATOM 177 CG LYS A 14 3.762 11.764 -1.963 1.00 0.00 C ATOM 178 CD LYS A 14 2.901 12.819 -2.638 1.00 0.00 C ATOM 179 CE LYS A 14 2.607 13.980 -1.701 1.00 0.00 C ATOM 180 NZ LYS A 14 1.375 14.716 -2.097 1.00 0.00 N ATOM 0 H LYS A 14 5.242 9.248 -3.592 1.00 0.00 H new ATOM 0 HA LYS A 14 4.586 9.599 -0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.403 10.285 -3.467 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.312 10.196 -2.099 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.678 11.862 -0.881 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.809 11.930 -2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.408 13.189 -3.529 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.964 12.370 -2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.495 13.606 -0.683 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.454 14.666 -1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.210 15.499 -1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.491 15.095 -3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.562 14.068 -2.077 1.00 0.00 H new ATOM 194 N LEU A 15 3.209 7.619 -0.290 1.00 0.00 N ATOM 195 CA LEU A 15 2.433 6.432 0.048 1.00 0.00 C ATOM 196 C LEU A 15 0.963 6.783 0.257 1.00 0.00 C ATOM 197 O LEU A 15 0.638 7.822 0.831 1.00 0.00 O ATOM 198 CB LEU A 15 2.995 5.769 1.308 1.00 0.00 C ATOM 199 CG LEU A 15 3.317 6.728 2.456 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.000 6.082 3.796 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.777 7.153 2.399 1.00 0.00 C ATOM 0 H LEU A 15 3.595 8.114 0.514 1.00 0.00 H new ATOM 0 HA LEU A 15 2.506 5.733 -0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.276 5.030 1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.903 5.228 1.041 1.00 0.00 H new ATOM 0 HG LEU A 15 2.695 7.617 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.235 6.779 4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.941 5.827 3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.596 5.177 3.914 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.990 7.835 3.222 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.415 6.273 2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.973 7.655 1.452 1.00 0.00 H new ATOM 213 N LYS A 16 0.079 5.909 -0.214 1.00 0.00 N ATOM 214 CA LYS A 16 -1.357 6.126 -0.081 1.00 0.00 C ATOM 215 C LYS A 16 -1.755 6.258 1.388 1.00 0.00 C ATOM 216 O LYS A 16 -1.065 5.755 2.274 1.00 0.00 O ATOM 217 CB LYS A 16 -2.130 4.976 -0.729 1.00 0.00 C ATOM 218 CG LYS A 16 -2.129 5.022 -2.248 1.00 0.00 C ATOM 219 CD LYS A 16 -2.110 3.625 -2.847 1.00 0.00 C ATOM 220 CE LYS A 16 -1.798 3.662 -4.335 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.033 3.595 -5.163 1.00 0.00 N ATOM 0 H LYS A 16 0.332 5.044 -0.691 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.607 7.056 -0.591 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.699 4.030 -0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.160 4.996 -0.374 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.012 5.557 -2.598 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.260 5.580 -2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.365 3.017 -2.333 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.076 3.147 -2.688 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.253 4.577 -4.569 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.144 2.828 -4.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.777 3.623 -6.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.540 2.710 -4.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.646 4.405 -4.939 1.00 0.00 H new ATOM 235 N PRO A 17 -2.880 6.941 1.664 1.00 0.00 N ATOM 236 CA PRO A 17 -3.368 7.138 3.033 1.00 0.00 C ATOM 237 C PRO A 17 -3.508 5.824 3.793 1.00 0.00 C ATOM 238 O PRO A 17 -3.836 4.790 3.212 1.00 0.00 O ATOM 239 CB PRO A 17 -4.741 7.787 2.834 1.00 0.00 C ATOM 240 CG PRO A 17 -4.663 8.439 1.498 1.00 0.00 C ATOM 241 CD PRO A 17 -3.761 7.572 0.665 1.00 0.00 C ATOM 0 HA PRO A 17 -2.679 7.740 3.626 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.538 7.044 2.866 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.952 8.515 3.618 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.651 8.521 1.046 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.265 9.450 1.580 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.325 6.830 0.100 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.194 8.159 -0.058 1.00 0.00 H new ATOM 249 N ALA A 18 -3.257 5.874 5.097 1.00 0.00 N ATOM 250 CA ALA A 18 -3.355 4.689 5.941 1.00 0.00 C ATOM 251 C ALA A 18 -4.748 4.075 5.865 1.00 0.00 C ATOM 252 O ALA A 18 -5.712 4.629 6.394 1.00 0.00 O ATOM 253 CB ALA A 18 -3.007 5.038 7.381 1.00 0.00 C ATOM 0 H ALA A 18 -2.984 6.723 5.592 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.641 3.951 5.574 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.084 4.145 8.001 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.989 5.424 7.426 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.699 5.796 7.749 1.00 0.00 H new ATOM 259 N GLY A 19 -4.847 2.926 5.203 1.00 0.00 N ATOM 260 CA GLY A 19 -6.126 2.254 5.069 1.00 0.00 C ATOM 261 C GLY A 19 -6.610 2.205 3.632 1.00 0.00 C ATOM 262 O GLY A 19 -7.808 2.079 3.378 1.00 0.00 O ATOM 0 H GLY A 19 -4.064 2.449 4.757 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.041 1.238 5.455 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.868 2.767 5.681 1.00 0.00 H new ATOM 266 N THR A 20 -5.678 2.305 2.689 1.00 0.00 N ATOM 267 CA THR A 20 -6.018 2.270 1.271 1.00 0.00 C ATOM 268 C THR A 20 -5.486 1.001 0.615 1.00 0.00 C ATOM 269 O THR A 20 -4.275 0.804 0.510 1.00 0.00 O ATOM 270 CB THR A 20 -5.454 3.501 0.559 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.926 4.691 1.164 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.814 3.559 -0.910 1.00 0.00 C ATOM 0 H THR A 20 -4.682 2.411 2.881 1.00 0.00 H new ATOM 0 HA THR A 20 -7.104 2.274 1.184 1.00 0.00 H new ATOM 0 HB THR A 20 -4.371 3.416 0.649 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.346 4.927 1.918 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.383 4.456 -1.355 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.420 2.678 -1.416 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.898 3.585 -1.018 1.00 0.00 H new ATOM 280 N THR A 21 -6.399 0.141 0.176 1.00 0.00 N ATOM 281 CA THR A 21 -6.023 -1.112 -0.470 1.00 0.00 C ATOM 282 C THR A 21 -5.161 -0.856 -1.702 1.00 0.00 C ATOM 283 O THR A 21 -5.065 0.273 -2.182 1.00 0.00 O ATOM 284 CB THR A 21 -7.273 -1.900 -0.864 1.00 0.00 C ATOM 285 OG1 THR A 21 -6.944 -2.950 -1.756 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.332 -1.048 -1.527 1.00 0.00 C ATOM 0 H THR A 21 -7.405 0.289 0.256 1.00 0.00 H new ATOM 0 HA THR A 21 -5.440 -1.697 0.242 1.00 0.00 H new ATOM 0 HB THR A 21 -7.676 -2.289 0.071 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.428 -2.827 -2.599 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.192 -1.668 -1.781 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.644 -0.258 -0.844 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.925 -0.603 -2.435 1.00 0.00 H new ATOM 294 N CYS A 22 -4.536 -1.914 -2.208 1.00 0.00 N ATOM 295 CA CYS A 22 -3.680 -1.807 -3.384 1.00 0.00 C ATOM 296 C CYS A 22 -3.952 -2.947 -4.360 1.00 0.00 C ATOM 297 O CYS A 22 -4.098 -2.727 -5.562 1.00 0.00 O ATOM 298 CB CYS A 22 -2.207 -1.815 -2.971 1.00 0.00 C ATOM 299 SG CYS A 22 -1.790 -3.078 -1.725 1.00 0.00 S ATOM 0 H CYS A 22 -4.606 -2.856 -1.822 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.906 -0.864 -3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.593 -1.978 -3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.946 -0.832 -2.578 1.00 0.00 H new ATOM 304 N TRP A 23 -4.020 -4.166 -3.834 1.00 0.00 N ATOM 305 CA TRP A 23 -4.274 -5.341 -4.658 1.00 0.00 C ATOM 306 C TRP A 23 -5.769 -5.519 -4.906 1.00 0.00 C ATOM 307 O TRP A 23 -6.582 -5.361 -3.996 1.00 0.00 O ATOM 308 CB TRP A 23 -3.704 -6.593 -3.988 1.00 0.00 C ATOM 309 CG TRP A 23 -3.086 -7.556 -4.955 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.462 -7.250 -6.131 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.032 -8.981 -4.831 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.024 -8.398 -6.745 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.362 -9.474 -5.966 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.485 -9.889 -3.869 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.134 -10.834 -6.165 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.259 -11.238 -4.068 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.588 -11.699 -5.208 1.00 0.00 C ATOM 0 H TRP A 23 -3.903 -4.365 -2.841 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.779 -5.194 -5.618 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.955 -6.295 -3.255 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.501 -7.099 -3.442 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.332 -6.251 -6.521 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.528 -8.443 -7.635 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.002 -9.543 -2.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.617 -11.192 -7.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.606 -11.949 -3.332 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.426 -12.759 -5.334 1.00 0.00 H new ATOM 328 N LYS A 24 -6.123 -5.848 -6.144 1.00 0.00 N ATOM 329 CA LYS A 24 -7.520 -6.047 -6.511 1.00 0.00 C ATOM 330 C LYS A 24 -7.690 -7.324 -7.329 1.00 0.00 C ATOM 331 O LYS A 24 -7.908 -7.274 -8.540 1.00 0.00 O ATOM 332 CB LYS A 24 -8.037 -4.845 -7.304 1.00 0.00 C ATOM 333 CG LYS A 24 -7.080 -4.374 -8.387 1.00 0.00 C ATOM 334 CD LYS A 24 -7.599 -3.127 -9.084 1.00 0.00 C ATOM 335 CE LYS A 24 -7.516 -1.907 -8.180 1.00 0.00 C ATOM 336 NZ LYS A 24 -8.685 -1.003 -8.359 1.00 0.00 N ATOM 0 H LYS A 24 -5.462 -5.982 -6.909 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.101 -6.144 -5.594 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.991 -5.106 -7.762 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.228 -4.021 -6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.104 -4.167 -7.947 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.937 -5.169 -9.119 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.021 -2.949 -9.991 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.633 -3.284 -9.391 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.462 -2.229 -7.140 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.598 -1.359 -8.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.591 -0.184 -7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.723 -0.675 -9.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.560 -1.518 -8.132 1.00 0.00 H new ATOM 350 N THR A 25 -7.588 -8.467 -6.659 1.00 0.00 N ATOM 351 CA THR A 25 -7.731 -9.757 -7.324 1.00 0.00 C ATOM 352 C THR A 25 -9.181 -10.229 -7.289 1.00 0.00 C ATOM 353 O THR A 25 -9.498 -11.256 -6.687 1.00 0.00 O ATOM 354 CB THR A 25 -6.823 -10.797 -6.663 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.734 -10.169 -6.011 1.00 0.00 O ATOM 356 CG2 THR A 25 -6.255 -11.803 -7.641 1.00 0.00 C ATOM 0 H THR A 25 -7.407 -8.526 -5.657 1.00 0.00 H new ATOM 0 HA THR A 25 -7.434 -9.638 -8.366 1.00 0.00 H new ATOM 0 HB THR A 25 -7.458 -11.325 -5.952 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.272 -10.821 -5.444 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.621 -12.511 -7.108 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.071 -12.340 -8.125 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.664 -11.283 -8.395 1.00 0.00 H new ATOM 364 N SER A 26 -10.059 -9.468 -7.937 1.00 0.00 N ATOM 365 CA SER A 26 -11.485 -9.792 -7.989 1.00 0.00 C ATOM 366 C SER A 26 -12.178 -9.419 -6.685 1.00 0.00 C ATOM 367 O SER A 26 -13.143 -8.654 -6.678 1.00 0.00 O ATOM 368 CB SER A 26 -11.693 -11.281 -8.286 1.00 0.00 C ATOM 369 OG SER A 26 -10.643 -11.794 -9.086 1.00 0.00 O ATOM 0 H SER A 26 -9.807 -8.616 -8.438 1.00 0.00 H new ATOM 0 HA SER A 26 -11.929 -9.208 -8.795 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.746 -11.837 -7.350 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.646 -11.423 -8.796 1.00 0.00 H new ATOM 0 HG SER A 26 -10.799 -12.746 -9.259 1.00 0.00 H new ATOM 375 N VAL A 27 -11.679 -9.964 -5.586 1.00 0.00 N ATOM 376 CA VAL A 27 -12.245 -9.693 -4.270 1.00 0.00 C ATOM 377 C VAL A 27 -11.151 -9.415 -3.245 1.00 0.00 C ATOM 378 O VAL A 27 -11.259 -8.491 -2.439 1.00 0.00 O ATOM 379 CB VAL A 27 -13.114 -10.869 -3.779 1.00 0.00 C ATOM 380 CG1 VAL A 27 -12.278 -12.133 -3.640 1.00 0.00 C ATOM 381 CG2 VAL A 27 -13.792 -10.521 -2.462 1.00 0.00 C ATOM 0 H VAL A 27 -10.881 -10.599 -5.578 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.872 -8.807 -4.372 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.890 -11.056 -4.522 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.910 -12.951 -3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.848 -12.393 -4.607 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.477 -11.962 -2.921 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.400 -11.363 -2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -13.034 -10.304 -1.709 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.428 -9.646 -2.600 1.00 0.00 H new ATOM 391 N SER A 28 -10.098 -10.222 -3.283 1.00 0.00 N ATOM 392 CA SER A 28 -8.980 -10.067 -2.359 1.00 0.00 C ATOM 393 C SER A 28 -8.335 -8.693 -2.509 1.00 0.00 C ATOM 394 O SER A 28 -8.286 -8.135 -3.606 1.00 0.00 O ATOM 395 CB SER A 28 -7.938 -11.161 -2.599 1.00 0.00 C ATOM 396 OG SER A 28 -8.429 -12.429 -2.200 1.00 0.00 O ATOM 0 H SER A 28 -9.994 -10.992 -3.944 1.00 0.00 H new ATOM 0 HA SER A 28 -9.366 -10.158 -1.344 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.670 -11.187 -3.655 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.028 -10.929 -2.045 1.00 0.00 H new ATOM 0 HG SER A 28 -7.745 -13.111 -2.365 1.00 0.00 H new ATOM 402 N SER A 29 -7.840 -8.154 -1.400 1.00 0.00 N ATOM 403 CA SER A 29 -7.197 -6.845 -1.407 1.00 0.00 C ATOM 404 C SER A 29 -6.355 -6.647 -0.151 1.00 0.00 C ATOM 405 O SER A 29 -6.716 -7.113 0.930 1.00 0.00 O ATOM 406 CB SER A 29 -8.247 -5.737 -1.511 1.00 0.00 C ATOM 407 OG SER A 29 -9.460 -6.233 -2.051 1.00 0.00 O ATOM 0 H SER A 29 -7.872 -8.603 -0.485 1.00 0.00 H new ATOM 0 HA SER A 29 -6.540 -6.795 -2.275 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.431 -5.313 -0.524 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.868 -4.931 -2.139 1.00 0.00 H new ATOM 0 HG SER A 29 -10.115 -5.506 -2.106 1.00 0.00 H new ATOM 413 N HIS A 30 -5.232 -5.953 -0.300 1.00 0.00 N ATOM 414 CA HIS A 30 -4.338 -5.694 0.823 1.00 0.00 C ATOM 415 C HIS A 30 -4.426 -4.236 1.264 1.00 0.00 C ATOM 416 O HIS A 30 -3.964 -3.336 0.563 1.00 0.00 O ATOM 417 CB HIS A 30 -2.897 -6.038 0.445 1.00 0.00 C ATOM 418 CG HIS A 30 -2.705 -7.473 0.062 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.737 -8.279 0.624 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.365 -8.248 -0.832 1.00 0.00 C ATOM 421 CE1 HIS A 30 -1.809 -9.486 0.091 1.00 0.00 C ATOM 422 NE2 HIS A 30 -2.788 -9.493 -0.793 1.00 0.00 N ATOM 0 H HIS A 30 -4.919 -5.560 -1.187 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.649 -6.326 1.655 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.587 -5.404 -0.386 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.244 -5.804 1.286 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.070 -7.989 1.339 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.191 -7.943 -1.458 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.174 -10.324 0.337 1.00 0.00 H new ATOM 431 N TYR A 31 -5.023 -4.011 2.430 1.00 0.00 N ATOM 432 CA TYR A 31 -5.172 -2.663 2.966 1.00 0.00 C ATOM 433 C TYR A 31 -3.838 -2.129 3.478 1.00 0.00 C ATOM 434 O TYR A 31 -3.261 -2.672 4.420 1.00 0.00 O ATOM 435 CB TYR A 31 -6.206 -2.651 4.093 1.00 0.00 C ATOM 436 CG TYR A 31 -7.603 -2.307 3.629 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.193 -2.992 2.574 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.332 -1.298 4.245 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.470 -2.680 2.146 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.609 -0.981 3.824 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.173 -1.674 2.774 1.00 0.00 C ATOM 442 OH TYR A 31 -11.445 -1.361 2.352 1.00 0.00 O ATOM 0 H TYR A 31 -5.412 -4.745 3.022 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.516 -2.015 2.160 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.222 -3.631 4.571 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.896 -1.932 4.851 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.645 -3.781 2.080 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.893 -0.752 5.067 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.915 -3.221 1.324 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.163 -0.194 4.315 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.801 -0.631 2.900 1.00 0.00 H new ATOM 452 N CYS A 32 -3.354 -1.061 2.852 1.00 0.00 N ATOM 453 CA CYS A 32 -2.089 -0.453 3.248 1.00 0.00 C ATOM 454 C CYS A 32 -2.245 0.321 4.552 1.00 0.00 C ATOM 455 O CYS A 32 -3.304 0.883 4.828 1.00 0.00 O ATOM 456 CB CYS A 32 -1.577 0.478 2.147 1.00 0.00 C ATOM 457 SG CYS A 32 -0.719 -0.379 0.786 1.00 0.00 S ATOM 0 H CYS A 32 -3.818 -0.599 2.070 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.364 -1.252 3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.419 1.036 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.897 1.206 2.589 1.00 0.00 H new ATOM 462 N THR A 33 -1.184 0.347 5.351 1.00 0.00 N ATOM 463 CA THR A 33 -1.207 1.054 6.627 1.00 0.00 C ATOM 464 C THR A 33 -0.541 2.424 6.511 1.00 0.00 C ATOM 465 O THR A 33 -0.165 3.026 7.516 1.00 0.00 O ATOM 466 CB THR A 33 -0.507 0.225 7.704 1.00 0.00 C ATOM 467 OG1 THR A 33 0.860 0.039 7.385 1.00 0.00 O ATOM 468 CG2 THR A 33 -1.123 -1.143 7.900 1.00 0.00 C ATOM 0 H THR A 33 -0.298 -0.112 5.139 1.00 0.00 H new ATOM 0 HA THR A 33 -2.249 1.203 6.909 1.00 0.00 H new ATOM 0 HB THR A 33 -0.623 0.794 8.627 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.290 -0.492 8.087 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.579 -1.679 8.678 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.166 -1.033 8.197 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.068 -1.704 6.967 1.00 0.00 H new ATOM 476 N GLY A 34 -0.398 2.913 5.280 1.00 0.00 N ATOM 477 CA GLY A 34 0.222 4.209 5.062 1.00 0.00 C ATOM 478 C GLY A 34 1.538 4.362 5.801 1.00 0.00 C ATOM 479 O GLY A 34 1.893 5.461 6.228 1.00 0.00 O ATOM 0 H GLY A 34 -0.700 2.435 4.431 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.391 4.351 3.995 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.463 4.993 5.383 1.00 0.00 H new ATOM 483 N ARG A 35 2.262 3.258 5.955 1.00 0.00 N ATOM 484 CA ARG A 35 3.544 3.275 6.650 1.00 0.00 C ATOM 485 C ARG A 35 4.692 3.000 5.685 1.00 0.00 C ATOM 486 O ARG A 35 5.788 3.539 5.839 1.00 0.00 O ATOM 487 CB ARG A 35 3.551 2.240 7.776 1.00 0.00 C ATOM 488 CG ARG A 35 4.319 2.688 9.009 1.00 0.00 C ATOM 489 CD ARG A 35 4.987 1.514 9.706 1.00 0.00 C ATOM 490 NE ARG A 35 6.057 1.946 10.603 1.00 0.00 N ATOM 491 CZ ARG A 35 6.574 1.182 11.562 1.00 0.00 C ATOM 492 NH1 ARG A 35 6.123 -0.052 11.753 1.00 0.00 N ATOM 493 NH2 ARG A 35 7.545 1.652 12.333 1.00 0.00 N ATOM 0 H ARG A 35 1.983 2.340 5.608 1.00 0.00 H new ATOM 0 HA ARG A 35 3.683 4.268 7.077 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.522 2.017 8.060 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.987 1.313 7.404 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.074 3.420 8.723 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.640 3.185 9.701 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.241 0.957 10.273 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.393 0.832 8.959 1.00 0.00 H new ATOM 0 HE ARG A 35 6.429 2.889 10.487 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.376 -0.419 11.163 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.523 -0.633 12.490 1.00 0.00 H new ATOM 0 HH21 ARG A 35 7.896 2.599 12.191 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.941 1.066 13.068 1.00 0.00 H new ATOM 507 N SER A 36 4.434 2.158 4.690 1.00 0.00 N ATOM 508 CA SER A 36 5.448 1.812 3.700 1.00 0.00 C ATOM 509 C SER A 36 4.816 1.567 2.334 1.00 0.00 C ATOM 510 O SER A 36 3.592 1.534 2.202 1.00 0.00 O ATOM 511 CB SER A 36 6.222 0.570 4.146 1.00 0.00 C ATOM 512 OG SER A 36 7.379 0.927 4.883 1.00 0.00 O ATOM 0 H SER A 36 3.532 1.703 4.548 1.00 0.00 H new ATOM 0 HA SER A 36 6.138 2.652 3.615 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.579 -0.063 4.757 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.510 -0.016 3.273 1.00 0.00 H new ATOM 0 HG SER A 36 7.210 1.758 5.375 1.00 0.00 H new ATOM 518 N CYS A 37 5.658 1.397 1.321 1.00 0.00 N ATOM 519 CA CYS A 37 5.183 1.155 -0.037 1.00 0.00 C ATOM 520 C CYS A 37 4.679 -0.276 -0.190 1.00 0.00 C ATOM 521 O CYS A 37 3.775 -0.545 -0.982 1.00 0.00 O ATOM 522 CB CYS A 37 6.301 1.425 -1.046 1.00 0.00 C ATOM 523 SG CYS A 37 6.438 3.168 -1.557 1.00 0.00 S ATOM 0 H CYS A 37 6.673 1.422 1.414 1.00 0.00 H new ATOM 0 HA CYS A 37 4.354 1.836 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.250 1.109 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.134 0.810 -1.931 1.00 0.00 H new ATOM 528 N GLU A 38 5.270 -1.192 0.571 1.00 0.00 N ATOM 529 CA GLU A 38 4.881 -2.597 0.519 1.00 0.00 C ATOM 530 C GLU A 38 3.402 -2.766 0.854 1.00 0.00 C ATOM 531 O GLU A 38 2.794 -1.899 1.481 1.00 0.00 O ATOM 532 CB GLU A 38 5.732 -3.419 1.488 1.00 0.00 C ATOM 533 CG GLU A 38 7.228 -3.235 1.290 1.00 0.00 C ATOM 534 CD GLU A 38 8.042 -4.333 1.945 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.706 -5.520 1.747 1.00 0.00 O ATOM 536 OE2 GLU A 38 9.017 -4.007 2.655 1.00 0.00 O ATOM 0 H GLU A 38 6.020 -0.986 1.231 1.00 0.00 H new ATOM 0 HA GLU A 38 5.048 -2.957 -0.496 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.473 -3.143 2.510 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.485 -4.474 1.370 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.449 -3.211 0.223 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.529 -2.271 1.700 1.00 0.00 H new ATOM 543 N CYS A 39 2.830 -3.889 0.431 1.00 0.00 N ATOM 544 CA CYS A 39 1.423 -4.173 0.686 1.00 0.00 C ATOM 545 C CYS A 39 1.269 -5.372 1.620 1.00 0.00 C ATOM 546 O CYS A 39 1.153 -6.510 1.167 1.00 0.00 O ATOM 547 CB CYS A 39 0.689 -4.440 -0.630 1.00 0.00 C ATOM 548 SG CYS A 39 0.227 -2.933 -1.543 1.00 0.00 S ATOM 0 H CYS A 39 3.320 -4.617 -0.090 1.00 0.00 H new ATOM 0 HA CYS A 39 0.984 -3.300 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.321 -5.058 -1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.213 -5.016 -0.420 1.00 0.00 H new ATOM 553 N PRO A 40 1.267 -5.129 2.942 1.00 0.00 N ATOM 554 CA PRO A 40 1.127 -6.195 3.940 1.00 0.00 C ATOM 555 C PRO A 40 -0.080 -7.088 3.669 1.00 0.00 C ATOM 556 O PRO A 40 -0.871 -6.820 2.765 1.00 0.00 O ATOM 557 CB PRO A 40 0.942 -5.432 5.253 1.00 0.00 C ATOM 558 CG PRO A 40 1.605 -4.118 5.023 1.00 0.00 C ATOM 559 CD PRO A 40 1.401 -3.800 3.568 1.00 0.00 C ATOM 0 HA PRO A 40 1.985 -6.867 3.940 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.114 -5.306 5.493 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.397 -5.965 6.088 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.169 -3.345 5.656 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.666 -4.169 5.266 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.511 -3.191 3.411 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.244 -3.245 3.156 1.00 0.00 H new ATOM 567 N SER A 41 -0.214 -8.149 4.457 1.00 0.00 N ATOM 568 CA SER A 41 -1.324 -9.081 4.302 1.00 0.00 C ATOM 569 C SER A 41 -2.437 -8.773 5.298 1.00 0.00 C ATOM 570 O SER A 41 -3.088 -9.679 5.818 1.00 0.00 O ATOM 571 CB SER A 41 -0.839 -10.520 4.491 1.00 0.00 C ATOM 572 OG SER A 41 -0.227 -11.011 3.311 1.00 0.00 O ATOM 0 H SER A 41 0.433 -8.385 5.210 1.00 0.00 H new ATOM 0 HA SER A 41 -1.722 -8.968 3.294 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.129 -10.562 5.317 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.680 -11.158 4.761 1.00 0.00 H new ATOM 0 HG SER A 41 0.076 -11.931 3.458 1.00 0.00 H new ATOM 578 N TYR A 42 -2.651 -7.487 5.559 1.00 0.00 N ATOM 579 CA TYR A 42 -3.686 -7.059 6.493 1.00 0.00 C ATOM 580 C TYR A 42 -4.870 -6.445 5.750 1.00 0.00 C ATOM 581 O TYR A 42 -4.996 -5.223 5.667 1.00 0.00 O ATOM 582 CB TYR A 42 -3.116 -6.048 7.490 1.00 0.00 C ATOM 583 CG TYR A 42 -2.426 -6.688 8.674 1.00 0.00 C ATOM 584 CD1 TYR A 42 -1.075 -6.472 8.915 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.125 -7.508 9.550 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.440 -7.055 9.996 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.498 -8.094 10.633 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.156 -7.864 10.851 1.00 0.00 C ATOM 589 OH TYR A 42 -0.529 -8.446 11.929 1.00 0.00 O ATOM 0 H TYR A 42 -2.122 -6.724 5.137 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.036 -7.937 7.036 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -2.407 -5.401 6.973 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.924 -5.412 7.851 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.511 -5.838 8.247 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.176 -7.691 9.382 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.611 -6.877 10.169 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -3.056 -8.729 11.305 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.175 -8.985 12.432 1.00 0.00 H new ATOM 599 N PRO A 43 -5.758 -7.290 5.197 1.00 0.00 N ATOM 600 CA PRO A 43 -6.936 -6.824 4.458 1.00 0.00 C ATOM 601 C PRO A 43 -7.971 -6.173 5.369 1.00 0.00 C ATOM 602 O PRO A 43 -8.744 -5.319 4.936 1.00 0.00 O ATOM 603 CB PRO A 43 -7.499 -8.106 3.841 1.00 0.00 C ATOM 604 CG PRO A 43 -7.028 -9.197 4.738 1.00 0.00 C ATOM 605 CD PRO A 43 -5.683 -8.762 5.250 1.00 0.00 C ATOM 0 HA PRO A 43 -6.680 -6.059 3.725 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.587 -8.077 3.791 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.137 -8.247 2.822 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.726 -9.355 5.560 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.953 -10.141 4.198 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.504 -9.119 6.264 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.873 -9.146 4.629 1.00 0.00 H new ATOM 613 N GLY A 44 -7.979 -6.582 6.634 1.00 0.00 N ATOM 614 CA GLY A 44 -8.923 -6.027 7.586 1.00 0.00 C ATOM 615 C GLY A 44 -9.515 -7.084 8.498 1.00 0.00 C ATOM 616 O GLY A 44 -10.148 -8.028 7.980 1.00 0.00 O ATOM 617 OXT GLY A 44 -9.345 -6.968 9.730 1.00 0.00 O ATOM 0 H GLY A 44 -7.349 -7.287 7.016 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.423 -5.269 8.189 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.726 -5.526 7.046 1.00 0.00 H new TER 621 GLY A 44