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 Set 1.1: A 28 SER OG : rot 70:sc=-0.00109 USER MOD Set 1.2: A 30 HIS : no HD1:sc= -2.41 X(o=-2.4,f=-2.7!) USER MOD Single : A 1 ALA N :NH3+ -113:sc= 0.0862 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 114:sc= 1.35 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0633 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+ -107:sc= 1.02 (180deg=-0.819) USER MOD Single : A 20 THR OG1 : rot 78:sc= 0.24 USER MOD Single : A 21 THR OG1 : rot -85:sc= 0.515 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.119 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 178:sc= -3.99! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 3:sc= 0.976 USER MOD Single : A 36 SER OG : rot -99:sc= 0.877 USER MOD Single : A 41 SER OG : rot 180:sc= 0.00657 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.904 14.943 -4.621 1.00 0.00 N ATOM 2 CA ALA A 1 -14.704 15.102 -3.379 1.00 0.00 C ATOM 3 C ALA A 1 -14.330 14.044 -2.347 1.00 0.00 C ATOM 4 O ALA A 1 -13.701 13.038 -2.676 1.00 0.00 O ATOM 5 CB ALA A 1 -16.190 15.027 -3.696 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.266 15.757 -4.730 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.343 14.069 -4.563 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.542 14.891 -5.441 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.482 16.082 -2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -16.764 15.145 -2.777 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.454 15.822 -4.393 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.418 14.060 -4.145 1.00 0.00 H new ATOM 13 N MET A 2 -14.720 14.278 -1.099 1.00 0.00 N ATOM 14 CA MET A 2 -14.425 13.344 -0.018 1.00 0.00 C ATOM 15 C MET A 2 -12.920 13.165 0.150 1.00 0.00 C ATOM 16 O MET A 2 -12.142 13.485 -0.748 1.00 0.00 O ATOM 17 CB MET A 2 -15.085 11.991 -0.291 1.00 0.00 C ATOM 18 CG MET A 2 -15.289 11.150 0.958 1.00 0.00 C ATOM 19 SD MET A 2 -16.742 10.088 0.851 1.00 0.00 S ATOM 20 CE MET A 2 -16.990 9.679 2.577 1.00 0.00 C ATOM 0 H MET A 2 -15.241 15.106 -0.811 1.00 0.00 H new ATOM 0 HA MET A 2 -14.829 13.757 0.906 1.00 0.00 H new ATOM 0 HB2 MET A 2 -16.051 12.157 -0.769 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.471 11.433 -0.998 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.405 10.534 1.125 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.387 11.807 1.822 1.00 0.00 H new ATOM 0 HE1 MET A 2 -17.856 9.025 2.675 1.00 0.00 H new ATOM 0 HE2 MET A 2 -16.106 9.170 2.961 1.00 0.00 H new ATOM 0 HE3 MET A 2 -17.159 10.593 3.147 1.00 0.00 H new ATOM 30 N ASP A 3 -12.517 12.650 1.308 1.00 0.00 N ATOM 31 CA ASP A 3 -11.104 12.428 1.594 1.00 0.00 C ATOM 32 C ASP A 3 -10.535 11.330 0.702 1.00 0.00 C ATOM 33 O ASP A 3 -11.256 10.433 0.267 1.00 0.00 O ATOM 34 CB ASP A 3 -10.913 12.056 3.066 1.00 0.00 C ATOM 35 CG ASP A 3 -11.786 10.889 3.485 1.00 0.00 C ATOM 36 OD1 ASP A 3 -11.735 9.838 2.812 1.00 0.00 O ATOM 37 OD2 ASP A 3 -12.521 11.026 4.485 1.00 0.00 O ATOM 0 H ASP A 3 -13.148 12.379 2.062 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.567 13.354 1.388 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.867 11.805 3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -11.143 12.920 3.689 1.00 0.00 H new ATOM 42 N CYS A 4 -9.235 11.408 0.433 1.00 0.00 N ATOM 43 CA CYS A 4 -8.568 10.420 -0.407 1.00 0.00 C ATOM 44 C CYS A 4 -7.158 10.138 0.099 1.00 0.00 C ATOM 45 O CYS A 4 -6.301 11.022 0.105 1.00 0.00 O ATOM 46 CB CYS A 4 -8.513 10.907 -1.857 1.00 0.00 C ATOM 47 SG CYS A 4 -10.148 11.147 -2.623 1.00 0.00 S ATOM 0 H CYS A 4 -8.623 12.145 0.784 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.143 9.495 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.965 11.849 -1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.948 10.187 -2.450 1.00 0.00 H new ATOM 52 N THR A 5 -6.924 8.900 0.523 1.00 0.00 N ATOM 53 CA THR A 5 -5.616 8.501 1.030 1.00 0.00 C ATOM 54 C THR A 5 -4.593 8.437 -0.101 1.00 0.00 C ATOM 55 O THR A 5 -4.094 7.364 -0.442 1.00 0.00 O ATOM 56 CB THR A 5 -5.710 7.143 1.729 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.572 6.272 1.019 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.222 7.237 3.150 1.00 0.00 C ATOM 0 H THR A 5 -7.622 8.157 0.526 1.00 0.00 H new ATOM 0 HA THR A 5 -5.287 9.249 1.751 1.00 0.00 H new ATOM 0 HB THR A 5 -4.691 6.758 1.751 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.055 5.520 0.661 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.265 6.240 3.588 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.551 7.863 3.738 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.220 7.676 3.149 1.00 0.00 H new ATOM 66 N THR A 6 -4.288 9.593 -0.681 1.00 0.00 N ATOM 67 CA THR A 6 -3.326 9.669 -1.775 1.00 0.00 C ATOM 68 C THR A 6 -1.969 9.120 -1.349 1.00 0.00 C ATOM 69 O THR A 6 -1.110 9.860 -0.869 1.00 0.00 O ATOM 70 CB THR A 6 -3.177 11.115 -2.251 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.324 12.017 -1.168 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.185 11.503 -3.311 1.00 0.00 C ATOM 0 H THR A 6 -4.693 10.490 -0.412 1.00 0.00 H new ATOM 0 HA THR A 6 -3.701 9.059 -2.597 1.00 0.00 H new ATOM 0 HB THR A 6 -2.178 11.175 -2.683 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.224 12.936 -1.492 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.024 12.540 -3.604 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.065 10.857 -4.181 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.193 11.391 -2.913 1.00 0.00 H new ATOM 80 N GLY A 7 -1.783 7.816 -1.527 1.00 0.00 N ATOM 81 CA GLY A 7 -0.529 7.188 -1.156 1.00 0.00 C ATOM 82 C GLY A 7 -0.194 5.998 -2.035 1.00 0.00 C ATOM 83 O GLY A 7 -0.898 5.725 -3.007 1.00 0.00 O ATOM 0 H GLY A 7 -2.479 7.183 -1.922 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.275 7.922 -1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.582 6.865 -0.116 1.00 0.00 H new ATOM 87 N PRO A 8 0.886 5.264 -1.717 1.00 0.00 N ATOM 88 CA PRO A 8 1.304 4.094 -2.496 1.00 0.00 C ATOM 89 C PRO A 8 0.375 2.900 -2.297 1.00 0.00 C ATOM 90 O PRO A 8 0.270 2.033 -3.165 1.00 0.00 O ATOM 91 CB PRO A 8 2.697 3.784 -1.947 1.00 0.00 C ATOM 92 CG PRO A 8 2.677 4.306 -0.553 1.00 0.00 C ATOM 93 CD PRO A 8 1.785 5.517 -0.574 1.00 0.00 C ATOM 0 HA PRO A 8 1.286 4.291 -3.568 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.901 2.713 -1.966 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.473 4.267 -2.540 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.298 3.554 0.139 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.681 4.568 -0.220 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.229 5.622 0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.357 6.435 -0.709 1.00 0.00 H new ATOM 101 N CYS A 9 -0.295 2.859 -1.150 1.00 0.00 N ATOM 102 CA CYS A 9 -1.212 1.768 -0.840 1.00 0.00 C ATOM 103 C CYS A 9 -2.658 2.161 -1.139 1.00 0.00 C ATOM 104 O CYS A 9 -3.592 1.606 -0.561 1.00 0.00 O ATOM 105 CB CYS A 9 -1.072 1.361 0.628 1.00 0.00 C ATOM 106 SG CYS A 9 -0.025 -0.106 0.895 1.00 0.00 S ATOM 0 H CYS A 9 -0.220 3.568 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.952 0.919 -1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.656 2.198 1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.064 1.166 1.036 1.00 0.00 H new ATOM 111 N CYS A 10 -2.834 3.117 -2.045 1.00 0.00 N ATOM 112 CA CYS A 10 -4.166 3.579 -2.420 1.00 0.00 C ATOM 113 C CYS A 10 -4.215 3.946 -3.900 1.00 0.00 C ATOM 114 O CYS A 10 -3.212 4.365 -4.479 1.00 0.00 O ATOM 115 CB CYS A 10 -4.570 4.785 -1.571 1.00 0.00 C ATOM 116 SG CYS A 10 -4.356 4.534 0.221 1.00 0.00 S ATOM 0 H CYS A 10 -2.072 3.587 -2.533 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.870 2.766 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.980 5.648 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.614 5.025 -1.772 1.00 0.00 H new ATOM 121 N ARG A 11 -5.386 3.784 -4.508 1.00 0.00 N ATOM 122 CA ARG A 11 -5.562 4.098 -5.921 1.00 0.00 C ATOM 123 C ARG A 11 -6.797 4.966 -6.139 1.00 0.00 C ATOM 124 O ARG A 11 -7.896 4.618 -5.709 1.00 0.00 O ATOM 125 CB ARG A 11 -5.679 2.811 -6.740 1.00 0.00 C ATOM 126 CG ARG A 11 -5.028 2.900 -8.110 1.00 0.00 C ATOM 127 CD ARG A 11 -6.039 3.269 -9.184 1.00 0.00 C ATOM 128 NE ARG A 11 -6.540 2.094 -9.892 1.00 0.00 N ATOM 129 CZ ARG A 11 -5.795 1.342 -10.700 1.00 0.00 C ATOM 130 NH1 ARG A 11 -4.518 1.640 -10.904 1.00 0.00 N ATOM 131 NH2 ARG A 11 -6.329 0.290 -11.305 1.00 0.00 N ATOM 0 H ARG A 11 -6.226 3.438 -4.045 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.686 4.656 -6.254 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.223 1.993 -6.183 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.733 2.563 -6.863 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.231 3.644 -8.088 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.565 1.944 -8.357 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.874 3.801 -8.728 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.577 3.952 -9.897 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.517 1.834 -9.760 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.103 2.448 -10.441 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.952 1.061 -11.524 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.310 0.057 -11.151 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.759 -0.286 -11.924 1.00 0.00 H new ATOM 145 N GLN A 12 -6.606 6.097 -6.813 1.00 0.00 N ATOM 146 CA GLN A 12 -7.701 7.021 -7.095 1.00 0.00 C ATOM 147 C GLN A 12 -8.206 7.680 -5.817 1.00 0.00 C ATOM 148 O GLN A 12 -8.026 8.881 -5.611 1.00 0.00 O ATOM 149 CB GLN A 12 -8.849 6.294 -7.800 1.00 0.00 C ATOM 150 CG GLN A 12 -9.906 7.229 -8.364 1.00 0.00 C ATOM 151 CD GLN A 12 -11.123 6.488 -8.882 1.00 0.00 C ATOM 152 OE1 GLN A 12 -11.006 5.566 -9.689 1.00 0.00 O ATOM 153 NE2 GLN A 12 -12.302 6.889 -8.420 1.00 0.00 N ATOM 0 H GLN A 12 -5.701 6.396 -7.175 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.319 7.800 -7.754 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.442 5.689 -8.610 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.321 5.608 -7.096 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -10.215 7.931 -7.590 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.472 7.817 -9.173 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.353 7.658 -7.752 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.156 6.428 -8.734 1.00 0.00 H new ATOM 162 N CYS A 13 -8.840 6.887 -4.966 1.00 0.00 N ATOM 163 CA CYS A 13 -9.377 7.388 -3.706 1.00 0.00 C ATOM 164 C CYS A 13 -9.959 6.252 -2.872 1.00 0.00 C ATOM 165 O CYS A 13 -10.975 6.421 -2.197 1.00 0.00 O ATOM 166 CB CYS A 13 -10.451 8.445 -3.971 1.00 0.00 C ATOM 167 SG CYS A 13 -11.021 9.320 -2.478 1.00 0.00 S ATOM 0 H CYS A 13 -8.996 5.892 -5.124 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.560 7.842 -3.146 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.060 9.175 -4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.307 7.966 -4.447 1.00 0.00 H new ATOM 172 N LYS A 14 -9.310 5.093 -2.922 1.00 0.00 N ATOM 173 CA LYS A 14 -9.767 3.931 -2.169 1.00 0.00 C ATOM 174 C LYS A 14 -8.589 3.057 -1.755 1.00 0.00 C ATOM 175 O LYS A 14 -7.728 2.730 -2.572 1.00 0.00 O ATOM 176 CB LYS A 14 -10.756 3.114 -3.002 1.00 0.00 C ATOM 177 CG LYS A 14 -11.870 2.486 -2.180 1.00 0.00 C ATOM 178 CD LYS A 14 -13.169 2.414 -2.966 1.00 0.00 C ATOM 179 CE LYS A 14 -13.366 1.042 -3.590 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.706 0.937 -4.921 1.00 0.00 N ATOM 0 H LYS A 14 -8.468 4.934 -3.475 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.269 4.285 -1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.196 3.758 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.214 2.327 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.575 1.483 -1.871 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.025 3.067 -1.271 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -14.007 2.639 -2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.165 3.174 -3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.963 0.279 -2.924 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.432 0.841 -3.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.864 -0.013 -5.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.108 1.648 -5.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.685 1.103 -4.816 1.00 0.00 H new ATOM 194 N LEU A 15 -8.557 2.679 -0.481 1.00 0.00 N ATOM 195 CA LEU A 15 -7.485 1.841 0.044 1.00 0.00 C ATOM 196 C LEU A 15 -7.302 0.592 -0.815 1.00 0.00 C ATOM 197 O LEU A 15 -8.218 -0.218 -0.952 1.00 0.00 O ATOM 198 CB LEU A 15 -7.783 1.444 1.492 1.00 0.00 C ATOM 199 CG LEU A 15 -6.731 1.883 2.512 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.389 2.256 3.832 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.701 0.783 2.720 1.00 0.00 C ATOM 0 H LEU A 15 -9.262 2.940 0.208 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.559 2.416 0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.745 1.869 1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.886 0.360 1.542 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.221 2.764 2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.625 2.566 4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.089 3.076 3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.926 1.394 4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.960 1.112 3.449 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.197 -0.115 3.087 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.207 0.564 1.774 1.00 0.00 H new ATOM 213 N LYS A 16 -6.114 0.445 -1.393 1.00 0.00 N ATOM 214 CA LYS A 16 -5.811 -0.702 -2.241 1.00 0.00 C ATOM 215 C LYS A 16 -6.162 -2.013 -1.537 1.00 0.00 C ATOM 216 O LYS A 16 -6.342 -2.043 -0.320 1.00 0.00 O ATOM 217 CB LYS A 16 -4.331 -0.699 -2.631 1.00 0.00 C ATOM 218 CG LYS A 16 -4.048 0.027 -3.935 1.00 0.00 C ATOM 219 CD LYS A 16 -2.751 -0.451 -4.569 1.00 0.00 C ATOM 220 CE LYS A 16 -1.548 -0.094 -3.712 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.278 -0.143 -4.489 1.00 0.00 N ATOM 0 H LYS A 16 -5.345 1.107 -1.289 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.418 -0.623 -3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.754 -0.232 -1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.984 -1.729 -2.715 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.874 -0.133 -4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.990 1.100 -3.750 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.790 -1.531 -4.711 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.641 -0.004 -5.557 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.681 0.905 -3.297 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.485 -0.783 -2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.269 -0.981 -4.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.494 -0.196 -5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.279 0.714 -4.298 1.00 0.00 H new ATOM 235 N PRO A 17 -6.263 -3.117 -2.297 1.00 0.00 N ATOM 236 CA PRO A 17 -6.594 -4.433 -1.738 1.00 0.00 C ATOM 237 C PRO A 17 -5.548 -4.917 -0.740 1.00 0.00 C ATOM 238 O PRO A 17 -4.348 -4.742 -0.949 1.00 0.00 O ATOM 239 CB PRO A 17 -6.630 -5.353 -2.964 1.00 0.00 C ATOM 240 CG PRO A 17 -5.850 -4.635 -4.012 1.00 0.00 C ATOM 241 CD PRO A 17 -6.063 -3.172 -3.755 1.00 0.00 C ATOM 0 HA PRO A 17 -7.532 -4.411 -1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.189 -6.325 -2.741 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.654 -5.535 -3.290 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.792 -4.891 -3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.192 -4.910 -5.010 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.204 -2.578 -4.067 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.928 -2.789 -4.296 1.00 0.00 H new ATOM 249 N ALA A 18 -6.012 -5.528 0.346 1.00 0.00 N ATOM 250 CA ALA A 18 -5.118 -6.039 1.378 1.00 0.00 C ATOM 251 C ALA A 18 -4.145 -7.062 0.802 1.00 0.00 C ATOM 252 O ALA A 18 -4.550 -8.130 0.344 1.00 0.00 O ATOM 253 CB ALA A 18 -5.921 -6.653 2.514 1.00 0.00 C ATOM 0 H ALA A 18 -7.003 -5.681 0.534 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.537 -5.203 1.769 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.241 -7.031 3.278 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.572 -5.895 2.950 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.526 -7.474 2.129 1.00 0.00 H new ATOM 259 N GLY A 19 -2.859 -6.727 0.828 1.00 0.00 N ATOM 260 CA GLY A 19 -1.847 -7.627 0.305 1.00 0.00 C ATOM 261 C GLY A 19 -1.205 -7.103 -0.965 1.00 0.00 C ATOM 262 O GLY A 19 -0.695 -7.878 -1.775 1.00 0.00 O ATOM 0 H GLY A 19 -2.499 -5.849 1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.077 -7.781 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.298 -8.599 0.106 1.00 0.00 H new ATOM 266 N THR A 20 -1.230 -5.786 -1.140 1.00 0.00 N ATOM 267 CA THR A 20 -0.646 -5.160 -2.321 1.00 0.00 C ATOM 268 C THR A 20 0.774 -4.684 -2.036 1.00 0.00 C ATOM 269 O THR A 20 0.988 -3.801 -1.205 1.00 0.00 O ATOM 270 CB THR A 20 -1.509 -3.984 -2.780 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.863 -4.378 -2.914 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.068 -3.399 -4.104 1.00 0.00 C ATOM 0 H THR A 20 -1.648 -5.131 -0.479 1.00 0.00 H new ATOM 0 HA THR A 20 -0.608 -5.905 -3.116 1.00 0.00 H new ATOM 0 HB THR A 20 -1.394 -3.223 -2.008 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.280 -4.421 -2.028 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.722 -2.569 -4.371 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.042 -3.040 -4.020 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.121 -4.166 -4.877 1.00 0.00 H new ATOM 280 N THR A 21 1.742 -5.274 -2.729 1.00 0.00 N ATOM 281 CA THR A 21 3.142 -4.909 -2.549 1.00 0.00 C ATOM 282 C THR A 21 3.384 -3.461 -2.964 1.00 0.00 C ATOM 283 O THR A 21 3.140 -3.084 -4.110 1.00 0.00 O ATOM 284 CB THR A 21 4.047 -5.845 -3.356 1.00 0.00 C ATOM 285 OG1 THR A 21 3.280 -6.808 -4.059 1.00 0.00 O ATOM 286 CG2 THR A 21 5.047 -6.593 -2.501 1.00 0.00 C ATOM 0 H THR A 21 1.583 -6.007 -3.420 1.00 0.00 H new ATOM 0 HA THR A 21 3.384 -5.010 -1.491 1.00 0.00 H new ATOM 0 HB THR A 21 4.590 -5.196 -4.043 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.093 -7.570 -3.472 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.656 -7.238 -3.134 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.689 -5.880 -1.984 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.516 -7.201 -1.768 1.00 0.00 H new ATOM 294 N CYS A 22 3.864 -2.654 -2.023 1.00 0.00 N ATOM 295 CA CYS A 22 4.140 -1.247 -2.290 1.00 0.00 C ATOM 296 C CYS A 22 5.635 -0.959 -2.208 1.00 0.00 C ATOM 297 O CYS A 22 6.047 0.139 -1.836 1.00 0.00 O ATOM 298 CB CYS A 22 3.383 -0.361 -1.299 1.00 0.00 C ATOM 299 SG CYS A 22 3.897 -0.579 0.436 1.00 0.00 S ATOM 0 H CYS A 22 4.070 -2.950 -1.069 1.00 0.00 H new ATOM 0 HA CYS A 22 3.801 -1.022 -3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.524 0.683 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.317 -0.572 -1.380 1.00 0.00 H new ATOM 304 N TRP A 23 6.444 -1.954 -2.558 1.00 0.00 N ATOM 305 CA TRP A 23 7.895 -1.808 -2.523 1.00 0.00 C ATOM 306 C TRP A 23 8.581 -3.067 -3.045 1.00 0.00 C ATOM 307 O TRP A 23 8.958 -3.946 -2.270 1.00 0.00 O ATOM 308 CB TRP A 23 8.365 -1.510 -1.099 1.00 0.00 C ATOM 309 CG TRP A 23 9.544 -0.588 -1.043 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.617 0.681 -1.542 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.821 -0.863 -0.456 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.861 1.211 -1.301 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.619 0.283 -0.635 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.368 -1.967 0.205 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.932 0.356 -0.178 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.672 -1.894 0.658 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.441 -0.739 0.465 1.00 0.00 C ATOM 0 H TRP A 23 6.120 -2.870 -2.869 1.00 0.00 H new ATOM 0 HA TRP A 23 8.167 -0.973 -3.169 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.541 -1.069 -0.537 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.622 -2.447 -0.605 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.814 1.193 -2.052 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.171 2.144 -1.573 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.782 -2.861 0.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.527 1.245 -0.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.105 -2.741 1.169 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.457 -0.712 0.831 1.00 0.00 H new ATOM 328 N ARG A 24 8.739 -3.146 -4.362 1.00 0.00 N ATOM 329 CA ARG A 24 9.380 -4.298 -4.986 1.00 0.00 C ATOM 330 C ARG A 24 10.852 -4.015 -5.266 1.00 0.00 C ATOM 331 O ARG A 24 11.217 -2.911 -5.669 1.00 0.00 O ATOM 332 CB ARG A 24 8.663 -4.663 -6.287 1.00 0.00 C ATOM 333 CG ARG A 24 7.516 -5.642 -6.096 1.00 0.00 C ATOM 334 CD ARG A 24 6.733 -5.842 -7.383 1.00 0.00 C ATOM 335 NE ARG A 24 7.470 -6.650 -8.352 1.00 0.00 N ATOM 336 CZ ARG A 24 6.904 -7.261 -9.390 1.00 0.00 C ATOM 337 NH1 ARG A 24 5.597 -7.159 -9.598 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.648 -7.977 -10.224 1.00 0.00 N ATOM 0 H ARG A 24 8.432 -2.427 -5.017 1.00 0.00 H new ATOM 0 HA ARG A 24 9.315 -5.138 -4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.280 -3.753 -6.748 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.385 -5.093 -6.981 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.907 -6.600 -5.755 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.849 -5.274 -5.316 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.782 -6.324 -7.157 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.502 -4.871 -7.821 1.00 0.00 H new ATOM 0 HE ARG A 24 8.477 -6.752 -8.225 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.020 -6.610 -8.960 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.169 -7.630 -10.395 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.653 -8.059 -10.069 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.215 -8.446 -11.020 1.00 0.00 H new ATOM 352 N THR A 25 11.694 -5.021 -5.048 1.00 0.00 N ATOM 353 CA THR A 25 13.127 -4.881 -5.277 1.00 0.00 C ATOM 354 C THR A 25 13.726 -6.185 -5.793 1.00 0.00 C ATOM 355 O THR A 25 13.993 -6.329 -6.986 1.00 0.00 O ATOM 356 CB THR A 25 13.831 -4.455 -3.987 1.00 0.00 C ATOM 357 OG1 THR A 25 13.276 -5.123 -2.869 1.00 0.00 O ATOM 358 CG2 THR A 25 13.747 -2.968 -3.722 1.00 0.00 C ATOM 0 H THR A 25 11.408 -5.941 -4.713 1.00 0.00 H new ATOM 0 HA THR A 25 13.276 -4.111 -6.034 1.00 0.00 H new ATOM 0 HB THR A 25 14.878 -4.723 -4.128 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.740 -4.839 -2.054 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.266 -2.734 -2.793 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.213 -2.425 -4.544 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.701 -2.672 -3.638 1.00 0.00 H new ATOM 366 N SER A 26 13.934 -7.130 -4.885 1.00 0.00 N ATOM 367 CA SER A 26 14.501 -8.425 -5.243 1.00 0.00 C ATOM 368 C SER A 26 14.567 -9.345 -4.029 1.00 0.00 C ATOM 369 O SER A 26 14.303 -10.543 -4.129 1.00 0.00 O ATOM 370 CB SER A 26 15.898 -8.247 -5.840 1.00 0.00 C ATOM 371 OG SER A 26 16.424 -9.485 -6.286 1.00 0.00 O ATOM 0 H SER A 26 13.718 -7.024 -3.894 1.00 0.00 H new ATOM 0 HA SER A 26 13.851 -8.884 -5.988 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.854 -7.546 -6.673 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.563 -7.814 -5.093 1.00 0.00 H new ATOM 0 HG SER A 26 17.317 -9.344 -6.665 1.00 0.00 H new ATOM 377 N VAL A 27 14.921 -8.775 -2.883 1.00 0.00 N ATOM 378 CA VAL A 27 15.023 -9.540 -1.647 1.00 0.00 C ATOM 379 C VAL A 27 13.772 -9.368 -0.791 1.00 0.00 C ATOM 380 O VAL A 27 13.363 -10.285 -0.080 1.00 0.00 O ATOM 381 CB VAL A 27 16.262 -9.123 -0.829 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.165 -7.662 -0.414 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.429 -10.022 0.388 1.00 0.00 C ATOM 0 H VAL A 27 15.142 -7.784 -2.785 1.00 0.00 H new ATOM 0 HA VAL A 27 15.123 -10.588 -1.928 1.00 0.00 H new ATOM 0 HB VAL A 27 17.144 -9.238 -1.460 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.049 -7.388 0.162 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.102 -7.035 -1.303 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.274 -7.516 0.197 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.309 -9.711 0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.546 -9.944 1.022 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.553 -11.055 0.063 1.00 0.00 H new ATOM 393 N SER A 28 13.170 -8.185 -0.864 1.00 0.00 N ATOM 394 CA SER A 28 11.965 -7.891 -0.097 1.00 0.00 C ATOM 395 C SER A 28 10.794 -7.578 -1.022 1.00 0.00 C ATOM 396 O SER A 28 10.874 -7.785 -2.233 1.00 0.00 O ATOM 397 CB SER A 28 12.213 -6.714 0.848 1.00 0.00 C ATOM 398 OG SER A 28 11.526 -6.891 2.075 1.00 0.00 O ATOM 0 H SER A 28 13.497 -7.414 -1.447 1.00 0.00 H new ATOM 0 HA SER A 28 11.713 -8.774 0.491 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.282 -6.615 1.037 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.886 -5.788 0.375 1.00 0.00 H new ATOM 0 HG SER A 28 11.944 -7.618 2.582 1.00 0.00 H new ATOM 404 N SER A 29 9.706 -7.079 -0.444 1.00 0.00 N ATOM 405 CA SER A 29 8.518 -6.737 -1.218 1.00 0.00 C ATOM 406 C SER A 29 7.567 -5.869 -0.402 1.00 0.00 C ATOM 407 O SER A 29 7.024 -4.884 -0.901 1.00 0.00 O ATOM 408 CB SER A 29 7.802 -8.008 -1.680 1.00 0.00 C ATOM 409 OG SER A 29 7.398 -7.903 -3.034 1.00 0.00 O ATOM 0 H SER A 29 9.622 -6.903 0.557 1.00 0.00 H new ATOM 0 HA SER A 29 8.835 -6.169 -2.093 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.464 -8.866 -1.560 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.931 -8.187 -1.050 1.00 0.00 H new ATOM 0 HG SER A 29 6.973 -8.740 -3.314 1.00 0.00 H new ATOM 415 N HIS A 30 7.372 -6.243 0.856 1.00 0.00 N ATOM 416 CA HIS A 30 6.488 -5.501 1.748 1.00 0.00 C ATOM 417 C HIS A 30 5.068 -5.456 1.194 1.00 0.00 C ATOM 418 O HIS A 30 4.794 -4.755 0.219 1.00 0.00 O ATOM 419 CB HIS A 30 7.013 -4.080 1.954 1.00 0.00 C ATOM 420 CG HIS A 30 8.399 -4.029 2.520 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.696 -3.448 3.734 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.573 -4.494 2.030 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.992 -3.555 3.967 1.00 0.00 C ATOM 424 NE2 HIS A 30 10.546 -4.186 2.949 1.00 0.00 N ATOM 0 H HIS A 30 7.814 -7.057 1.283 1.00 0.00 H new ATOM 0 HA HIS A 30 6.467 -6.016 2.709 1.00 0.00 H new ATOM 0 HB2 HIS A 30 7.000 -3.555 0.999 1.00 0.00 H new ATOM 0 HB3 HIS A 30 6.337 -3.545 2.621 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.717 -5.010 1.092 1.00 0.00 H new ATOM 0 HE1 HIS A 30 10.510 -3.189 4.841 1.00 0.00 H new ATOM 0 HE2 HIS A 30 11.537 -4.409 2.859 1.00 0.00 H new ATOM 433 N TYR A 31 4.168 -6.206 1.821 1.00 0.00 N ATOM 434 CA TYR A 31 2.776 -6.251 1.391 1.00 0.00 C ATOM 435 C TYR A 31 1.915 -5.318 2.238 1.00 0.00 C ATOM 436 O TYR A 31 2.215 -5.070 3.406 1.00 0.00 O ATOM 437 CB TYR A 31 2.238 -7.680 1.480 1.00 0.00 C ATOM 438 CG TYR A 31 2.762 -8.593 0.394 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.240 -8.543 -0.893 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.777 -9.504 0.655 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.715 -9.376 -1.888 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.259 -10.339 -0.334 1.00 0.00 C ATOM 443 CZ TYR A 31 3.724 -10.272 -1.604 1.00 0.00 C ATOM 444 OH TYR A 31 4.201 -11.103 -2.592 1.00 0.00 O ATOM 0 H TYR A 31 4.378 -6.791 2.629 1.00 0.00 H new ATOM 0 HA TYR A 31 2.731 -5.918 0.354 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.500 -8.098 2.452 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.150 -7.654 1.427 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.450 -7.842 -1.119 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.197 -9.561 1.648 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.298 -9.326 -2.883 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.050 -11.040 -0.114 1.00 0.00 H new ATOM 0 HH TYR A 31 4.911 -11.672 -2.227 1.00 0.00 H new ATOM 454 N CYS A 32 0.845 -4.803 1.641 1.00 0.00 N ATOM 455 CA CYS A 32 -0.058 -3.898 2.341 1.00 0.00 C ATOM 456 C CYS A 32 -1.065 -4.676 3.182 1.00 0.00 C ATOM 457 O CYS A 32 -1.290 -5.865 2.958 1.00 0.00 O ATOM 458 CB CYS A 32 -0.795 -3.005 1.341 1.00 0.00 C ATOM 459 SG CYS A 32 -1.203 -1.350 1.983 1.00 0.00 S ATOM 0 H CYS A 32 0.583 -4.997 0.675 1.00 0.00 H new ATOM 0 HA CYS A 32 0.538 -3.273 3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.181 -2.895 0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.716 -3.502 1.036 1.00 0.00 H new ATOM 464 N THR A 33 -1.667 -3.995 4.151 1.00 0.00 N ATOM 465 CA THR A 33 -2.652 -4.621 5.027 1.00 0.00 C ATOM 466 C THR A 33 -4.077 -4.246 4.620 1.00 0.00 C ATOM 467 O THR A 33 -5.038 -4.613 5.294 1.00 0.00 O ATOM 468 CB THR A 33 -2.404 -4.209 6.479 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.506 -4.565 7.296 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.168 -2.724 6.647 1.00 0.00 C ATOM 0 H THR A 33 -1.491 -3.010 4.350 1.00 0.00 H new ATOM 0 HA THR A 33 -2.543 -5.701 4.932 1.00 0.00 H new ATOM 0 HB THR A 33 -1.501 -4.740 6.781 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.175 -5.036 6.756 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.999 -2.499 7.700 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.294 -2.427 6.068 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.041 -2.175 6.295 1.00 0.00 H new ATOM 478 N GLY A 34 -4.209 -3.514 3.515 1.00 0.00 N ATOM 479 CA GLY A 34 -5.522 -3.107 3.048 1.00 0.00 C ATOM 480 C GLY A 34 -6.318 -2.369 4.108 1.00 0.00 C ATOM 481 O GLY A 34 -7.548 -2.346 4.066 1.00 0.00 O ATOM 0 H GLY A 34 -3.431 -3.197 2.937 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.409 -2.467 2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.079 -3.988 2.729 1.00 0.00 H new ATOM 485 N ARG A 35 -5.616 -1.766 5.063 1.00 0.00 N ATOM 486 CA ARG A 35 -6.266 -1.025 6.139 1.00 0.00 C ATOM 487 C ARG A 35 -5.884 0.450 6.092 1.00 0.00 C ATOM 488 O ARG A 35 -6.718 1.326 6.325 1.00 0.00 O ATOM 489 CB ARG A 35 -5.888 -1.620 7.497 1.00 0.00 C ATOM 490 CG ARG A 35 -6.680 -1.038 8.657 1.00 0.00 C ATOM 491 CD ARG A 35 -6.808 -2.034 9.798 1.00 0.00 C ATOM 492 NE ARG A 35 -7.733 -1.569 10.829 1.00 0.00 N ATOM 493 CZ ARG A 35 -8.291 -2.365 11.738 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.020 -3.664 11.748 1.00 0.00 N ATOM 495 NH2 ARG A 35 -9.121 -1.860 12.641 1.00 0.00 N ATOM 0 H ARG A 35 -4.597 -1.776 5.114 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.344 -1.106 6.003 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.042 -2.699 7.467 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.825 -1.454 7.674 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.190 -0.133 9.016 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.673 -0.748 8.312 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.153 -2.991 9.407 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.827 -2.205 10.241 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.965 -0.576 10.854 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.381 -4.057 11.057 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.450 -4.269 12.447 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.331 -0.862 12.639 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.549 -2.470 13.338 1.00 0.00 H new ATOM 509 N SER A 36 -4.620 0.717 5.790 1.00 0.00 N ATOM 510 CA SER A 36 -4.123 2.085 5.711 1.00 0.00 C ATOM 511 C SER A 36 -3.089 2.223 4.598 1.00 0.00 C ATOM 512 O SER A 36 -2.433 1.251 4.225 1.00 0.00 O ATOM 513 CB SER A 36 -3.510 2.506 7.048 1.00 0.00 C ATOM 514 OG SER A 36 -3.731 3.883 7.300 1.00 0.00 O ATOM 0 H SER A 36 -3.919 0.003 5.595 1.00 0.00 H new ATOM 0 HA SER A 36 -4.965 2.739 5.484 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.943 1.912 7.853 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.439 2.302 7.041 1.00 0.00 H new ATOM 0 HG SER A 36 -2.927 4.392 7.064 1.00 0.00 H new ATOM 520 N CYS A 37 -2.949 3.436 4.073 1.00 0.00 N ATOM 521 CA CYS A 37 -1.993 3.696 3.003 1.00 0.00 C ATOM 522 C CYS A 37 -0.561 3.648 3.528 1.00 0.00 C ATOM 523 O CYS A 37 0.377 3.387 2.775 1.00 0.00 O ATOM 524 CB CYS A 37 -2.272 5.057 2.360 1.00 0.00 C ATOM 525 SG CYS A 37 -2.409 5.005 0.545 1.00 0.00 S ATOM 0 H CYS A 37 -3.484 4.252 4.370 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.108 2.917 2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.197 5.459 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.474 5.747 2.634 1.00 0.00 H new ATOM 530 N GLU A 38 -0.400 3.900 4.823 1.00 0.00 N ATOM 531 CA GLU A 38 0.919 3.884 5.446 1.00 0.00 C ATOM 532 C GLU A 38 1.541 2.494 5.366 1.00 0.00 C ATOM 533 O GLU A 38 1.244 1.623 6.184 1.00 0.00 O ATOM 534 CB GLU A 38 0.822 4.329 6.906 1.00 0.00 C ATOM 535 CG GLU A 38 0.726 5.837 7.078 1.00 0.00 C ATOM 536 CD GLU A 38 -0.686 6.301 7.374 1.00 0.00 C ATOM 537 OE1 GLU A 38 -1.633 5.734 6.790 1.00 0.00 O ATOM 538 OE2 GLU A 38 -0.845 7.233 8.191 1.00 0.00 O ATOM 0 H GLU A 38 -1.166 4.118 5.461 1.00 0.00 H new ATOM 0 HA GLU A 38 1.558 4.580 4.903 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.052 3.863 7.362 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.696 3.965 7.447 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.385 6.149 7.889 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.083 6.326 6.171 1.00 0.00 H new ATOM 545 N CYS A 39 2.405 2.293 4.376 1.00 0.00 N ATOM 546 CA CYS A 39 3.070 1.008 4.188 1.00 0.00 C ATOM 547 C CYS A 39 3.858 0.613 5.437 1.00 0.00 C ATOM 548 O CYS A 39 4.881 1.222 5.750 1.00 0.00 O ATOM 549 CB CYS A 39 4.007 1.070 2.981 1.00 0.00 C ATOM 550 SG CYS A 39 3.150 1.060 1.373 1.00 0.00 S ATOM 0 H CYS A 39 2.661 3.004 3.691 1.00 0.00 H new ATOM 0 HA CYS A 39 2.304 0.253 4.010 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.614 1.973 3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.691 0.222 3.021 1.00 0.00 H new ATOM 555 N PRO A 40 3.393 -0.415 6.171 1.00 0.00 N ATOM 556 CA PRO A 40 4.068 -0.881 7.388 1.00 0.00 C ATOM 557 C PRO A 40 5.545 -1.178 7.153 1.00 0.00 C ATOM 558 O PRO A 40 6.040 -1.069 6.032 1.00 0.00 O ATOM 559 CB PRO A 40 3.315 -2.164 7.747 1.00 0.00 C ATOM 560 CG PRO A 40 1.968 -1.996 7.136 1.00 0.00 C ATOM 561 CD PRO A 40 2.181 -1.203 5.877 1.00 0.00 C ATOM 0 HA PRO A 40 4.050 -0.128 8.176 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.822 -3.044 7.352 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.246 -2.294 8.827 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.516 -2.963 6.916 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.293 -1.476 7.816 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.323 -1.852 5.013 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.328 -0.561 5.657 1.00 0.00 H new ATOM 569 N SER A 41 6.244 -1.555 8.219 1.00 0.00 N ATOM 570 CA SER A 41 7.665 -1.869 8.129 1.00 0.00 C ATOM 571 C SER A 41 7.901 -3.369 8.274 1.00 0.00 C ATOM 572 O SER A 41 8.858 -3.798 8.919 1.00 0.00 O ATOM 573 CB SER A 41 8.445 -1.111 9.206 1.00 0.00 C ATOM 574 OG SER A 41 7.722 -1.067 10.424 1.00 0.00 O ATOM 0 H SER A 41 5.849 -1.650 9.155 1.00 0.00 H new ATOM 0 HA SER A 41 8.019 -1.557 7.146 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.409 -1.594 9.369 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.650 -0.096 8.864 1.00 0.00 H new ATOM 0 HG SER A 41 8.242 -0.579 11.096 1.00 0.00 H new ATOM 580 N TYR A 42 7.022 -4.162 7.670 1.00 0.00 N ATOM 581 CA TYR A 42 7.134 -5.614 7.732 1.00 0.00 C ATOM 582 C TYR A 42 7.635 -6.179 6.404 1.00 0.00 C ATOM 583 O TYR A 42 6.842 -6.538 5.534 1.00 0.00 O ATOM 584 CB TYR A 42 5.782 -6.236 8.086 1.00 0.00 C ATOM 585 CG TYR A 42 5.418 -6.103 9.547 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.273 -6.561 10.541 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.217 -5.519 9.932 1.00 0.00 C ATOM 588 CE1 TYR A 42 5.943 -6.441 11.878 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.880 -5.395 11.267 1.00 0.00 C ATOM 590 CZ TYR A 42 4.746 -5.858 12.235 1.00 0.00 C ATOM 591 OH TYR A 42 4.414 -5.736 13.565 1.00 0.00 O ATOM 0 H TYR A 42 6.224 -3.823 7.132 1.00 0.00 H new ATOM 0 HA TYR A 42 7.856 -5.865 8.509 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.006 -5.765 7.483 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.797 -7.293 7.819 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.211 -7.019 10.265 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.536 -5.156 9.176 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.619 -6.802 12.639 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.943 -4.938 11.550 1.00 0.00 H new ATOM 0 HH TYR A 42 3.539 -5.303 13.645 1.00 0.00 H new ATOM 601 N PRO A 43 8.966 -6.265 6.231 1.00 0.00 N ATOM 602 CA PRO A 43 9.569 -6.790 5.002 1.00 0.00 C ATOM 603 C PRO A 43 9.342 -8.289 4.840 1.00 0.00 C ATOM 604 O PRO A 43 9.714 -9.081 5.706 1.00 0.00 O ATOM 605 CB PRO A 43 11.059 -6.492 5.180 1.00 0.00 C ATOM 606 CG PRO A 43 11.259 -6.423 6.654 1.00 0.00 C ATOM 607 CD PRO A 43 9.984 -5.860 7.218 1.00 0.00 C ATOM 0 HA PRO A 43 9.134 -6.338 4.111 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.675 -7.273 4.733 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.335 -5.554 4.699 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.466 -7.410 7.067 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.110 -5.789 6.903 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.769 -6.265 8.207 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.035 -4.776 7.322 1.00 0.00 H new ATOM 615 N GLY A 44 8.728 -8.672 3.725 1.00 0.00 N ATOM 616 CA GLY A 44 8.461 -10.075 3.469 1.00 0.00 C ATOM 617 C GLY A 44 8.665 -10.449 2.014 1.00 0.00 C ATOM 618 O GLY A 44 9.090 -11.594 1.750 1.00 0.00 O ATOM 619 OXT GLY A 44 8.400 -9.598 1.140 1.00 0.00 O ATOM 0 H GLY A 44 8.411 -8.035 2.994 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.114 -10.685 4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.436 -10.305 3.760 1.00 0.00 H new TER 623 GLY A 44