USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 403 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 24 ASN : amide:sc= -2.67! C(o=-6.9!,f=-18!) USER MOD Set 1.2: A 31 GLN : amide:sc= -4.26! C(o=-6.9!,f=-12!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -2:sc= -0.04 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -93:sc= 0.0886 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.718 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.0199 K(o=0.02,f=-15!) USER MOD Single : A 44 ASN : amide:sc= -8.5! C(o=-8.5!,f=-20!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 178:sc= 0 (180deg=-0.0159) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 53 N PHE A 4 5.922 -7.634 3.481 1.00 0.00 N ATOM 54 CA PHE A 4 4.621 -7.034 3.054 1.00 0.00 C ATOM 55 C PHE A 4 4.841 -5.796 2.181 1.00 0.00 C ATOM 56 O PHE A 4 3.963 -5.388 1.447 1.00 0.00 O ATOM 57 CB PHE A 4 3.838 -6.709 4.334 1.00 0.00 C ATOM 58 CG PHE A 4 4.494 -5.604 5.132 1.00 0.00 C ATOM 59 CD1 PHE A 4 4.231 -4.257 4.837 1.00 0.00 C ATOM 60 CD2 PHE A 4 5.339 -5.930 6.200 1.00 0.00 C ATOM 61 CE1 PHE A 4 4.816 -3.248 5.606 1.00 0.00 C ATOM 62 CE2 PHE A 4 5.920 -4.915 6.969 1.00 0.00 C ATOM 63 CZ PHE A 4 5.658 -3.575 6.668 1.00 0.00 C ATOM 0 HA PHE A 4 4.054 -7.730 2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.822 -6.414 4.073 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.761 -7.605 4.950 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.577 -4.001 4.016 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.543 -6.965 6.430 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.615 -2.212 5.377 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.570 -5.167 7.794 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.109 -2.792 7.259 1.00 0.00 H new ATOM 73 N CYS A 5 6.004 -5.206 2.227 1.00 0.00 N ATOM 74 CA CYS A 5 6.253 -4.013 1.366 1.00 0.00 C ATOM 75 C CYS A 5 6.645 -4.477 -0.037 1.00 0.00 C ATOM 76 O CYS A 5 6.456 -3.777 -1.012 1.00 0.00 O ATOM 77 CB CYS A 5 7.405 -3.257 2.028 1.00 0.00 C ATOM 78 SG CYS A 5 6.841 -2.546 3.594 1.00 0.00 S ATOM 0 H CYS A 5 6.785 -5.493 2.816 1.00 0.00 H new ATOM 0 HA CYS A 5 5.373 -3.378 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.243 -3.931 2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.764 -2.468 1.367 1.00 0.00 H new ATOM 83 N LEU A 6 7.181 -5.662 -0.144 1.00 0.00 N ATOM 84 CA LEU A 6 7.577 -6.185 -1.483 1.00 0.00 C ATOM 85 C LEU A 6 6.343 -6.727 -2.204 1.00 0.00 C ATOM 86 O LEU A 6 6.304 -6.812 -3.416 1.00 0.00 O ATOM 87 CB LEU A 6 8.571 -7.312 -1.198 1.00 0.00 C ATOM 88 CG LEU A 6 9.560 -6.865 -0.119 1.00 0.00 C ATOM 89 CD1 LEU A 6 10.723 -7.856 -0.051 1.00 0.00 C ATOM 90 CD2 LEU A 6 10.097 -5.474 -0.465 1.00 0.00 C ATOM 0 H LEU A 6 7.362 -6.291 0.638 1.00 0.00 H new ATOM 0 HA LEU A 6 8.016 -5.416 -2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.039 -8.205 -0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.107 -7.577 -2.109 1.00 0.00 H new ATOM 0 HG LEU A 6 9.054 -6.831 0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.428 -7.538 0.717 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.342 -8.848 0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.229 -7.890 -1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.802 -5.155 0.303 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.603 -5.509 -1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.269 -4.766 -0.515 1.00 0.00 H new ATOM 102 N GLU A 7 5.328 -7.083 -1.465 1.00 0.00 N ATOM 103 CA GLU A 7 4.090 -7.607 -2.104 1.00 0.00 C ATOM 104 C GLU A 7 3.338 -6.457 -2.776 1.00 0.00 C ATOM 105 O GLU A 7 3.482 -5.316 -2.388 1.00 0.00 O ATOM 106 CB GLU A 7 3.266 -8.193 -0.955 1.00 0.00 C ATOM 107 CG GLU A 7 3.965 -9.438 -0.404 1.00 0.00 C ATOM 108 CD GLU A 7 3.589 -10.654 -1.252 1.00 0.00 C ATOM 109 OE1 GLU A 7 3.795 -10.600 -2.454 1.00 0.00 O ATOM 110 OE2 GLU A 7 3.101 -11.619 -0.686 1.00 0.00 O ATOM 0 H GLU A 7 5.303 -7.033 -0.447 1.00 0.00 H new ATOM 0 HA GLU A 7 4.295 -8.354 -2.871 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.146 -7.451 -0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.266 -8.450 -1.305 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.046 -9.295 -0.414 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.674 -9.602 0.634 1.00 0.00 H new ATOM 117 N PRO A 8 2.561 -6.796 -3.765 1.00 0.00 N ATOM 118 CA PRO A 8 1.782 -5.771 -4.501 1.00 0.00 C ATOM 119 C PRO A 8 0.678 -5.200 -3.611 1.00 0.00 C ATOM 120 O PRO A 8 0.377 -5.743 -2.567 1.00 0.00 O ATOM 121 CB PRO A 8 1.196 -6.545 -5.679 1.00 0.00 C ATOM 122 CG PRO A 8 1.159 -7.966 -5.221 1.00 0.00 C ATOM 123 CD PRO A 8 2.325 -8.147 -4.285 1.00 0.00 C ATOM 0 HA PRO A 8 2.382 -4.918 -4.818 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.199 -6.185 -5.932 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.812 -6.433 -6.572 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.219 -8.186 -4.715 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.233 -8.648 -6.068 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.092 -8.850 -3.485 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.201 -8.535 -4.805 1.00 0.00 H new ATOM 131 N PRO A 9 0.108 -4.117 -4.061 1.00 0.00 N ATOM 132 CA PRO A 9 -0.979 -3.462 -3.297 1.00 0.00 C ATOM 133 C PRO A 9 -2.234 -4.336 -3.316 1.00 0.00 C ATOM 134 O PRO A 9 -2.389 -5.196 -4.159 1.00 0.00 O ATOM 135 CB PRO A 9 -1.194 -2.144 -4.037 1.00 0.00 C ATOM 136 CG PRO A 9 -0.690 -2.391 -5.422 1.00 0.00 C ATOM 137 CD PRO A 9 0.411 -3.412 -5.310 1.00 0.00 C ATOM 0 HA PRO A 9 -0.743 -3.306 -2.244 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.247 -1.863 -4.045 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.650 -1.330 -3.559 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.491 -2.755 -6.065 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.318 -1.469 -5.868 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.415 -4.092 -6.162 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.393 -2.940 -5.275 1.00 0.00 H new ATOM 145 N TYR A 10 -3.122 -4.138 -2.382 1.00 0.00 N ATOM 146 CA TYR A 10 -4.353 -4.978 -2.343 1.00 0.00 C ATOM 147 C TYR A 10 -5.608 -4.116 -2.406 1.00 0.00 C ATOM 148 O TYR A 10 -6.117 -3.663 -1.399 1.00 0.00 O ATOM 149 CB TYR A 10 -4.279 -5.712 -1.007 1.00 0.00 C ATOM 150 CG TYR A 10 -5.226 -6.886 -1.029 1.00 0.00 C ATOM 151 CD1 TYR A 10 -4.836 -8.088 -1.631 1.00 0.00 C ATOM 152 CD2 TYR A 10 -6.494 -6.771 -0.449 1.00 0.00 C ATOM 153 CE1 TYR A 10 -5.716 -9.177 -1.653 1.00 0.00 C ATOM 154 CE2 TYR A 10 -7.373 -7.860 -0.471 1.00 0.00 C ATOM 155 CZ TYR A 10 -6.985 -9.062 -1.074 1.00 0.00 C ATOM 156 OH TYR A 10 -7.852 -10.136 -1.094 1.00 0.00 O ATOM 0 H TYR A 10 -3.050 -3.435 -1.647 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.406 -5.659 -3.192 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.261 -6.055 -0.824 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.539 -5.036 -0.193 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.857 -8.175 -2.078 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.794 -5.843 0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.416 -10.105 -2.116 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.351 -7.773 -0.022 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.689 -9.889 -0.649 1.00 0.00 H new ATOM 166 N THR A 11 -6.130 -3.918 -3.580 1.00 0.00 N ATOM 167 CA THR A 11 -7.376 -3.124 -3.711 1.00 0.00 C ATOM 168 C THR A 11 -8.491 -3.871 -2.984 1.00 0.00 C ATOM 169 O THR A 11 -9.484 -3.298 -2.581 1.00 0.00 O ATOM 170 CB THR A 11 -7.645 -3.049 -5.218 1.00 0.00 C ATOM 171 OG1 THR A 11 -6.910 -1.967 -5.772 1.00 0.00 O ATOM 172 CG2 THR A 11 -9.139 -2.833 -5.476 1.00 0.00 C ATOM 0 H THR A 11 -5.746 -4.273 -4.456 1.00 0.00 H new ATOM 0 HA THR A 11 -7.308 -2.124 -3.282 1.00 0.00 H new ATOM 0 HB THR A 11 -7.335 -3.985 -5.684 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.429 -1.499 -5.058 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.319 -2.781 -6.550 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.705 -3.663 -5.053 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.458 -1.901 -5.009 1.00 0.00 H new ATOM 180 N GLY A 12 -8.326 -5.156 -2.821 1.00 0.00 N ATOM 181 CA GLY A 12 -9.371 -5.960 -2.128 1.00 0.00 C ATOM 182 C GLY A 12 -10.668 -5.904 -2.936 1.00 0.00 C ATOM 183 O GLY A 12 -10.770 -5.163 -3.894 1.00 0.00 O ATOM 0 H GLY A 12 -7.512 -5.683 -3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.040 -6.993 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.538 -5.572 -1.123 1.00 0.00 H new ATOM 187 N PRO A 13 -11.619 -6.694 -2.521 1.00 0.00 N ATOM 188 CA PRO A 13 -12.928 -6.737 -3.215 1.00 0.00 C ATOM 189 C PRO A 13 -13.729 -5.462 -2.919 1.00 0.00 C ATOM 190 O PRO A 13 -13.576 -4.458 -3.586 1.00 0.00 O ATOM 191 CB PRO A 13 -13.606 -7.970 -2.623 1.00 0.00 C ATOM 192 CG PRO A 13 -12.967 -8.159 -1.283 1.00 0.00 C ATOM 193 CD PRO A 13 -11.565 -7.614 -1.379 1.00 0.00 C ATOM 0 HA PRO A 13 -12.842 -6.791 -4.300 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -14.682 -7.822 -2.530 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -13.458 -8.844 -3.257 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.531 -7.637 -0.510 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.952 -9.214 -1.009 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.274 -7.098 -0.464 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.838 -8.410 -1.541 1.00 0.00 H new ATOM 201 N CYS A 14 -14.578 -5.492 -1.924 1.00 0.00 N ATOM 202 CA CYS A 14 -15.385 -4.282 -1.585 1.00 0.00 C ATOM 203 C CYS A 14 -15.861 -3.577 -2.859 1.00 0.00 C ATOM 204 O CYS A 14 -15.861 -4.147 -3.932 1.00 0.00 O ATOM 205 CB CYS A 14 -14.432 -3.381 -0.800 1.00 0.00 C ATOM 206 SG CYS A 14 -14.558 -3.762 0.963 1.00 0.00 S ATOM 0 H CYS A 14 -14.747 -6.304 -1.331 1.00 0.00 H new ATOM 0 HA CYS A 14 -16.279 -4.533 -1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.408 -3.530 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -14.678 -2.334 -0.975 1.00 0.00 H new ATOM 211 N LYS A 15 -16.265 -2.340 -2.748 1.00 0.00 N ATOM 212 CA LYS A 15 -16.738 -1.598 -3.956 1.00 0.00 C ATOM 213 C LYS A 15 -16.268 -0.142 -3.895 1.00 0.00 C ATOM 214 O LYS A 15 -16.673 0.683 -4.691 1.00 0.00 O ATOM 215 CB LYS A 15 -18.274 -1.665 -3.930 1.00 0.00 C ATOM 216 CG LYS A 15 -18.790 -1.848 -2.497 1.00 0.00 C ATOM 217 CD LYS A 15 -20.290 -1.548 -2.452 1.00 0.00 C ATOM 218 CE LYS A 15 -20.992 -2.275 -3.602 1.00 0.00 C ATOM 219 NZ LYS A 15 -22.390 -1.760 -3.586 1.00 0.00 N ATOM 0 H LYS A 15 -16.289 -1.811 -1.876 1.00 0.00 H new ATOM 0 HA LYS A 15 -16.340 -2.033 -4.873 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -18.689 -0.752 -4.356 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -18.617 -2.492 -4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -18.602 -2.867 -2.159 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -18.255 -1.183 -1.819 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -20.707 -1.868 -1.497 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -20.459 -0.474 -2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -20.506 -2.068 -4.555 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -20.968 -3.355 -3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -22.935 -2.212 -4.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -22.830 -1.977 -2.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -22.382 -0.730 -3.731 1.00 0.00 H new ATOM 233 N ALA A 16 -15.418 0.182 -2.959 1.00 0.00 N ATOM 234 CA ALA A 16 -14.925 1.585 -2.852 1.00 0.00 C ATOM 235 C ALA A 16 -13.618 1.742 -3.632 1.00 0.00 C ATOM 236 O ALA A 16 -13.063 0.784 -4.131 1.00 0.00 O ATOM 237 CB ALA A 16 -14.691 1.811 -1.359 1.00 0.00 C ATOM 0 H ALA A 16 -15.044 -0.464 -2.264 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.631 2.306 -3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.326 2.825 -1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.628 1.672 -0.819 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -13.953 1.097 -0.994 1.00 0.00 H new ATOM 243 N ARG A 17 -13.123 2.945 -3.745 1.00 0.00 N ATOM 244 CA ARG A 17 -11.855 3.157 -4.497 1.00 0.00 C ATOM 245 C ARG A 17 -11.092 4.355 -3.927 1.00 0.00 C ATOM 246 O ARG A 17 -11.162 5.452 -4.446 1.00 0.00 O ATOM 247 CB ARG A 17 -12.291 3.435 -5.935 1.00 0.00 C ATOM 248 CG ARG A 17 -12.122 2.166 -6.774 1.00 0.00 C ATOM 249 CD ARG A 17 -13.392 1.319 -6.678 1.00 0.00 C ATOM 250 NE ARG A 17 -13.828 1.125 -8.089 1.00 0.00 N ATOM 251 CZ ARG A 17 -14.647 1.978 -8.641 1.00 0.00 C ATOM 252 NH1 ARG A 17 -15.935 1.835 -8.493 1.00 0.00 N ATOM 253 NH2 ARG A 17 -14.177 2.973 -9.342 1.00 0.00 N ATOM 0 H ARG A 17 -13.541 3.787 -3.350 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.188 2.297 -4.430 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -13.331 3.761 -5.954 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -11.695 4.245 -6.357 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.924 2.428 -7.813 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.264 1.595 -6.420 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.195 0.364 -6.190 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -14.161 1.823 -6.092 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.487 0.326 -8.623 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -16.302 1.056 -7.946 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -16.575 2.502 -8.924 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.170 3.084 -9.458 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.817 3.640 -9.774 1.00 0.00 H new ATOM 267 N ILE A 18 -10.361 4.154 -2.866 1.00 0.00 N ATOM 268 CA ILE A 18 -9.590 5.281 -2.269 1.00 0.00 C ATOM 269 C ILE A 18 -8.154 5.267 -2.793 1.00 0.00 C ATOM 270 O ILE A 18 -7.697 4.290 -3.354 1.00 0.00 O ATOM 271 CB ILE A 18 -9.616 5.029 -0.762 1.00 0.00 C ATOM 272 CG1 ILE A 18 -11.050 4.729 -0.319 1.00 0.00 C ATOM 273 CG2 ILE A 18 -9.108 6.273 -0.029 1.00 0.00 C ATOM 274 CD1 ILE A 18 -11.220 3.222 -0.122 1.00 0.00 C ATOM 0 H ILE A 18 -10.264 3.259 -2.387 1.00 0.00 H new ATOM 0 HA ILE A 18 -10.013 6.253 -2.523 1.00 0.00 H new ATOM 0 HB ILE A 18 -8.976 4.179 -0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.272 5.255 0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.756 5.090 -1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.126 6.095 1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -8.087 6.489 -0.344 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.749 7.122 -0.267 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -12.241 3.009 0.193 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.015 2.707 -1.061 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.524 2.874 0.642 1.00 0.00 H new ATOM 286 N ILE A 19 -7.437 6.343 -2.615 1.00 0.00 N ATOM 287 CA ILE A 19 -6.031 6.392 -3.105 1.00 0.00 C ATOM 288 C ILE A 19 -5.056 6.158 -1.947 1.00 0.00 C ATOM 289 O ILE A 19 -4.612 7.089 -1.302 1.00 0.00 O ATOM 290 CB ILE A 19 -5.857 7.801 -3.670 1.00 0.00 C ATOM 291 CG1 ILE A 19 -6.971 8.091 -4.680 1.00 0.00 C ATOM 292 CG2 ILE A 19 -4.499 7.908 -4.365 1.00 0.00 C ATOM 293 CD1 ILE A 19 -7.089 6.924 -5.662 1.00 0.00 C ATOM 0 H ILE A 19 -7.765 7.190 -2.151 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.829 5.624 -3.851 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.908 8.525 -2.857 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.918 8.239 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.756 9.013 -5.220 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.375 8.913 -4.768 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.705 7.705 -3.646 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.448 7.183 -5.177 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.882 7.132 -6.380 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.145 6.797 -6.191 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.324 6.011 -5.115 1.00 0.00 H new ATOM 305 N ARG A 20 -4.715 4.928 -1.681 1.00 0.00 N ATOM 306 CA ARG A 20 -3.762 4.645 -0.568 1.00 0.00 C ATOM 307 C ARG A 20 -2.339 4.520 -1.118 1.00 0.00 C ATOM 308 O ARG A 20 -2.118 4.606 -2.309 1.00 0.00 O ATOM 309 CB ARG A 20 -4.229 3.320 0.034 1.00 0.00 C ATOM 310 CG ARG A 20 -5.573 3.524 0.735 1.00 0.00 C ATOM 311 CD ARG A 20 -5.334 3.917 2.194 1.00 0.00 C ATOM 312 NE ARG A 20 -6.472 4.813 2.542 1.00 0.00 N ATOM 313 CZ ARG A 20 -7.412 4.392 3.343 1.00 0.00 C ATOM 314 NH1 ARG A 20 -7.104 3.930 4.523 1.00 0.00 N ATOM 315 NH2 ARG A 20 -8.660 4.436 2.965 1.00 0.00 N ATOM 0 H ARG A 20 -5.053 4.107 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.747 5.440 0.177 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.325 2.567 -0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.489 2.950 0.744 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.146 4.300 0.227 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.163 2.609 0.686 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.310 3.040 2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.378 4.427 2.314 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.516 5.755 2.154 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.129 3.898 4.819 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.839 3.601 5.149 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.901 4.800 2.043 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.395 4.107 3.591 1.00 0.00 H new ATOM 329 N TYR A 21 -1.371 4.326 -0.266 1.00 0.00 N ATOM 330 CA TYR A 21 0.034 4.210 -0.756 1.00 0.00 C ATOM 331 C TYR A 21 0.606 2.820 -0.469 1.00 0.00 C ATOM 332 O TYR A 21 0.241 2.170 0.490 1.00 0.00 O ATOM 333 CB TYR A 21 0.815 5.261 0.029 1.00 0.00 C ATOM 334 CG TYR A 21 0.574 6.627 -0.563 1.00 0.00 C ATOM 335 CD1 TYR A 21 1.411 7.110 -1.576 1.00 0.00 C ATOM 336 CD2 TYR A 21 -0.483 7.412 -0.094 1.00 0.00 C ATOM 337 CE1 TYR A 21 1.189 8.380 -2.120 1.00 0.00 C ATOM 338 CE2 TYR A 21 -0.706 8.682 -0.635 1.00 0.00 C ATOM 339 CZ TYR A 21 0.130 9.167 -1.649 1.00 0.00 C ATOM 340 OH TYR A 21 -0.091 10.420 -2.184 1.00 0.00 O ATOM 0 H TYR A 21 -1.489 4.243 0.744 1.00 0.00 H new ATOM 0 HA TYR A 21 0.093 4.359 -1.834 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.508 5.249 1.075 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.880 5.028 0.006 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.228 6.503 -1.937 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.128 7.037 0.687 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.833 8.753 -2.902 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.522 9.289 -0.271 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.865 10.831 -1.746 1.00 0.00 H new ATOM 350 N PHE A 22 1.519 2.373 -1.289 1.00 0.00 N ATOM 351 CA PHE A 22 2.146 1.039 -1.070 1.00 0.00 C ATOM 352 C PHE A 22 3.597 1.069 -1.559 1.00 0.00 C ATOM 353 O PHE A 22 3.973 1.905 -2.353 1.00 0.00 O ATOM 354 CB PHE A 22 1.302 0.052 -1.882 1.00 0.00 C ATOM 355 CG PHE A 22 1.716 0.076 -3.335 1.00 0.00 C ATOM 356 CD1 PHE A 22 1.129 0.992 -4.216 1.00 0.00 C ATOM 357 CD2 PHE A 22 2.688 -0.819 -3.799 1.00 0.00 C ATOM 358 CE1 PHE A 22 1.515 1.015 -5.562 1.00 0.00 C ATOM 359 CE2 PHE A 22 3.075 -0.797 -5.144 1.00 0.00 C ATOM 360 CZ PHE A 22 2.488 0.120 -6.026 1.00 0.00 C ATOM 0 H PHE A 22 1.859 2.879 -2.107 1.00 0.00 H new ATOM 0 HA PHE A 22 2.172 0.754 -0.018 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.421 -0.954 -1.480 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.246 0.308 -1.794 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.378 1.681 -3.858 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.139 -1.526 -3.119 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.063 1.722 -6.242 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.826 -1.486 -5.502 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.786 0.137 -7.064 1.00 0.00 H new ATOM 370 N TYR A 23 4.413 0.171 -1.085 1.00 0.00 N ATOM 371 CA TYR A 23 5.849 0.163 -1.515 1.00 0.00 C ATOM 372 C TYR A 23 6.038 -0.691 -2.774 1.00 0.00 C ATOM 373 O TYR A 23 5.989 -1.905 -2.723 1.00 0.00 O ATOM 374 CB TYR A 23 6.612 -0.452 -0.339 1.00 0.00 C ATOM 375 CG TYR A 23 8.089 -0.491 -0.664 1.00 0.00 C ATOM 376 CD1 TYR A 23 8.809 0.704 -0.792 1.00 0.00 C ATOM 377 CD2 TYR A 23 8.737 -1.719 -0.840 1.00 0.00 C ATOM 378 CE1 TYR A 23 10.176 0.667 -1.097 1.00 0.00 C ATOM 379 CE2 TYR A 23 10.102 -1.755 -1.145 1.00 0.00 C ATOM 380 CZ TYR A 23 10.822 -0.563 -1.274 1.00 0.00 C ATOM 381 OH TYR A 23 12.168 -0.598 -1.577 1.00 0.00 O ATOM 0 H TYR A 23 4.154 -0.558 -0.420 1.00 0.00 H new ATOM 0 HA TYR A 23 6.202 1.165 -1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 23 6.443 0.133 0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.245 -1.459 -0.140 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.311 1.653 -0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.182 -2.640 -0.740 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.732 1.588 -1.196 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.600 -2.704 -1.281 1.00 0.00 H new ATOM 0 HH TYR A 23 12.459 -1.530 -1.665 1.00 0.00 H new ATOM 391 N ASN A 24 6.274 -0.072 -3.902 1.00 0.00 N ATOM 392 CA ASN A 24 6.481 -0.858 -5.153 1.00 0.00 C ATOM 393 C ASN A 24 7.935 -1.318 -5.247 1.00 0.00 C ATOM 394 O ASN A 24 8.774 -0.636 -5.802 1.00 0.00 O ATOM 395 CB ASN A 24 6.162 0.106 -6.296 1.00 0.00 C ATOM 396 CG ASN A 24 6.310 -0.623 -7.633 1.00 0.00 C ATOM 397 OD1 ASN A 24 6.790 -1.738 -7.678 1.00 0.00 O ATOM 398 ND2 ASN A 24 5.915 -0.038 -8.731 1.00 0.00 N ATOM 0 H ASN A 24 6.332 0.941 -4.010 1.00 0.00 H new ATOM 0 HA ASN A 24 5.853 -1.748 -5.184 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.148 0.491 -6.189 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.834 0.964 -6.261 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.009 -0.517 -9.627 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.512 0.898 -8.693 1.00 0.00 H new ATOM 405 N ALA A 25 8.248 -2.466 -4.714 1.00 0.00 N ATOM 406 CA ALA A 25 9.653 -2.952 -4.788 1.00 0.00 C ATOM 407 C ALA A 25 10.181 -2.774 -6.211 1.00 0.00 C ATOM 408 O ALA A 25 11.368 -2.652 -6.435 1.00 0.00 O ATOM 409 CB ALA A 25 9.589 -4.434 -4.414 1.00 0.00 C ATOM 0 H ALA A 25 7.596 -3.085 -4.233 1.00 0.00 H new ATOM 0 HA ALA A 25 10.321 -2.404 -4.124 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.591 -4.861 -4.447 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.183 -4.538 -3.408 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.947 -4.960 -5.120 1.00 0.00 H new ATOM 415 N LYS A 26 9.302 -2.745 -7.174 1.00 0.00 N ATOM 416 CA LYS A 26 9.745 -2.560 -8.583 1.00 0.00 C ATOM 417 C LYS A 26 10.127 -1.097 -8.816 1.00 0.00 C ATOM 418 O LYS A 26 10.927 -0.783 -9.676 1.00 0.00 O ATOM 419 CB LYS A 26 8.532 -2.943 -9.431 1.00 0.00 C ATOM 420 CG LYS A 26 8.938 -4.006 -10.453 1.00 0.00 C ATOM 421 CD LYS A 26 8.372 -3.636 -11.825 1.00 0.00 C ATOM 422 CE LYS A 26 9.483 -3.033 -12.689 1.00 0.00 C ATOM 423 NZ LYS A 26 8.774 -2.323 -13.791 1.00 0.00 N ATOM 0 H LYS A 26 8.295 -2.842 -7.045 1.00 0.00 H new ATOM 0 HA LYS A 26 10.618 -3.163 -8.832 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.734 -3.323 -8.793 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.140 -2.064 -9.942 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.024 -4.081 -10.504 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.565 -4.983 -10.145 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.958 -4.520 -12.310 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.556 -2.922 -11.713 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.103 -2.347 -12.112 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.143 -3.807 -13.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.471 -1.883 -14.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.197 -3.002 -14.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.158 -1.587 -13.390 1.00 0.00 H new ATOM 437 N ALA A 27 9.563 -0.198 -8.053 1.00 0.00 N ATOM 438 CA ALA A 27 9.900 1.244 -8.230 1.00 0.00 C ATOM 439 C ALA A 27 11.014 1.648 -7.261 1.00 0.00 C ATOM 440 O ALA A 27 11.793 2.540 -7.534 1.00 0.00 O ATOM 441 CB ALA A 27 8.609 1.998 -7.908 1.00 0.00 C ATOM 0 H ALA A 27 8.886 -0.400 -7.317 1.00 0.00 H new ATOM 0 HA ALA A 27 10.258 1.463 -9.236 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.777 3.070 -8.016 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.823 1.683 -8.594 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.306 1.780 -6.884 1.00 0.00 H new ATOM 447 N GLY A 28 11.097 0.999 -6.132 1.00 0.00 N ATOM 448 CA GLY A 28 12.161 1.347 -5.151 1.00 0.00 C ATOM 449 C GLY A 28 11.575 2.223 -4.041 1.00 0.00 C ATOM 450 O GLY A 28 12.210 2.471 -3.036 1.00 0.00 O ATOM 0 H GLY A 28 10.474 0.243 -5.847 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.586 0.439 -4.724 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.973 1.874 -5.652 1.00 0.00 H new ATOM 454 N LEU A 29 10.369 2.690 -4.212 1.00 0.00 N ATOM 455 CA LEU A 29 9.749 3.544 -3.167 1.00 0.00 C ATOM 456 C LEU A 29 8.271 3.189 -3.017 1.00 0.00 C ATOM 457 O LEU A 29 7.871 2.054 -3.186 1.00 0.00 O ATOM 458 CB LEU A 29 9.916 4.980 -3.671 1.00 0.00 C ATOM 459 CG LEU A 29 9.060 5.201 -4.922 1.00 0.00 C ATOM 460 CD1 LEU A 29 8.630 6.667 -4.987 1.00 0.00 C ATOM 461 CD2 LEU A 29 9.876 4.858 -6.172 1.00 0.00 C ATOM 0 H LEU A 29 9.788 2.516 -5.032 1.00 0.00 H new ATOM 0 HA LEU A 29 10.211 3.407 -2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.624 5.684 -2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.964 5.174 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 29 8.180 4.560 -4.876 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.021 6.828 -5.876 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.049 6.915 -4.099 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.514 7.304 -5.032 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.265 5.016 -7.060 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.757 5.499 -6.219 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.188 3.815 -6.128 1.00 0.00 H new ATOM 473 N CYS A 30 7.458 4.155 -2.704 1.00 0.00 N ATOM 474 CA CYS A 30 6.004 3.878 -2.539 1.00 0.00 C ATOM 475 C CYS A 30 5.192 4.623 -3.599 1.00 0.00 C ATOM 476 O CYS A 30 5.623 5.619 -4.144 1.00 0.00 O ATOM 477 CB CYS A 30 5.652 4.399 -1.144 1.00 0.00 C ATOM 478 SG CYS A 30 6.420 3.347 0.112 1.00 0.00 S ATOM 0 H CYS A 30 7.736 5.125 -2.555 1.00 0.00 H new ATOM 0 HA CYS A 30 5.779 2.817 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.997 5.427 -1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.570 4.409 -1.011 1.00 0.00 H new ATOM 483 N GLN A 31 4.013 4.147 -3.885 1.00 0.00 N ATOM 484 CA GLN A 31 3.157 4.822 -4.899 1.00 0.00 C ATOM 485 C GLN A 31 1.692 4.733 -4.473 1.00 0.00 C ATOM 486 O GLN A 31 1.368 4.151 -3.456 1.00 0.00 O ATOM 487 CB GLN A 31 3.384 4.049 -6.197 1.00 0.00 C ATOM 488 CG GLN A 31 4.657 4.551 -6.879 1.00 0.00 C ATOM 489 CD GLN A 31 5.147 3.499 -7.876 1.00 0.00 C ATOM 490 OE1 GLN A 31 4.399 2.625 -8.269 1.00 0.00 O ATOM 491 NE2 GLN A 31 6.378 3.543 -8.303 1.00 0.00 N ATOM 0 H GLN A 31 3.604 3.316 -3.458 1.00 0.00 H new ATOM 0 HA GLN A 31 3.401 5.878 -5.013 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.469 2.983 -5.987 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.529 4.176 -6.862 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.461 5.492 -7.393 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.428 4.749 -6.134 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.006 4.276 -7.974 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.713 2.844 -8.966 1.00 0.00 H new ATOM 500 N THR A 32 0.803 5.298 -5.237 1.00 0.00 N ATOM 501 CA THR A 32 -0.635 5.233 -4.860 1.00 0.00 C ATOM 502 C THR A 32 -1.323 4.076 -5.581 1.00 0.00 C ATOM 503 O THR A 32 -1.019 3.767 -6.717 1.00 0.00 O ATOM 504 CB THR A 32 -1.227 6.569 -5.303 1.00 0.00 C ATOM 505 OG1 THR A 32 -0.685 6.930 -6.567 1.00 0.00 O ATOM 506 CG2 THR A 32 -0.887 7.645 -4.272 1.00 0.00 C ATOM 0 H THR A 32 1.007 5.799 -6.101 1.00 0.00 H new ATOM 0 HA THR A 32 -0.770 5.064 -3.792 1.00 0.00 H new ATOM 0 HB THR A 32 -2.310 6.478 -5.386 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.101 7.500 -6.435 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.310 8.599 -4.588 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.304 7.366 -3.304 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.196 7.738 -4.187 1.00 0.00 H new ATOM 514 N PHE A 33 -2.254 3.440 -4.929 1.00 0.00 N ATOM 515 CA PHE A 33 -2.978 2.308 -5.572 1.00 0.00 C ATOM 516 C PHE A 33 -4.446 2.317 -5.138 1.00 0.00 C ATOM 517 O PHE A 33 -4.821 2.980 -4.191 1.00 0.00 O ATOM 518 CB PHE A 33 -2.265 1.038 -5.092 1.00 0.00 C ATOM 519 CG PHE A 33 -2.729 0.663 -3.700 1.00 0.00 C ATOM 520 CD1 PHE A 33 -2.098 1.210 -2.576 1.00 0.00 C ATOM 521 CD2 PHE A 33 -3.790 -0.238 -3.537 1.00 0.00 C ATOM 522 CE1 PHE A 33 -2.526 0.857 -1.293 1.00 0.00 C ATOM 523 CE2 PHE A 33 -4.217 -0.592 -2.251 1.00 0.00 C ATOM 524 CZ PHE A 33 -3.585 -0.045 -1.128 1.00 0.00 C ATOM 0 H PHE A 33 -2.546 3.655 -3.976 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.970 2.374 -6.660 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.466 0.218 -5.782 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.187 1.197 -5.092 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.281 1.905 -2.700 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -4.278 -0.659 -4.403 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.039 1.281 -0.427 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -5.034 -1.287 -2.126 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.913 -0.318 -0.136 1.00 0.00 H new ATOM 534 N VAL A 34 -5.279 1.592 -5.825 1.00 0.00 N ATOM 535 CA VAL A 34 -6.722 1.564 -5.454 1.00 0.00 C ATOM 536 C VAL A 34 -6.923 0.711 -4.200 1.00 0.00 C ATOM 537 O VAL A 34 -6.418 -0.388 -4.101 1.00 0.00 O ATOM 538 CB VAL A 34 -7.426 0.935 -6.656 1.00 0.00 C ATOM 539 CG1 VAL A 34 -8.887 0.654 -6.305 1.00 0.00 C ATOM 540 CG2 VAL A 34 -7.363 1.901 -7.842 1.00 0.00 C ATOM 0 H VAL A 34 -5.025 1.017 -6.628 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.115 2.556 -5.229 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.932 -0.000 -6.919 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.388 0.206 -7.163 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.933 -0.032 -5.459 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.384 1.588 -6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.864 1.455 -8.701 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.858 2.835 -7.577 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -6.321 2.101 -8.093 1.00 0.00 H new ATOM 550 N TYR A 35 -7.652 1.213 -3.240 1.00 0.00 N ATOM 551 CA TYR A 35 -7.878 0.433 -1.984 1.00 0.00 C ATOM 552 C TYR A 35 -9.356 0.026 -1.881 1.00 0.00 C ATOM 553 O TYR A 35 -10.234 0.736 -2.329 1.00 0.00 O ATOM 554 CB TYR A 35 -7.495 1.396 -0.860 1.00 0.00 C ATOM 555 CG TYR A 35 -7.762 0.749 0.477 1.00 0.00 C ATOM 556 CD1 TYR A 35 -7.593 -0.632 0.630 1.00 0.00 C ATOM 557 CD2 TYR A 35 -8.171 1.530 1.564 1.00 0.00 C ATOM 558 CE1 TYR A 35 -7.833 -1.232 1.872 1.00 0.00 C ATOM 559 CE2 TYR A 35 -8.412 0.930 2.805 1.00 0.00 C ATOM 560 CZ TYR A 35 -8.242 -0.451 2.959 1.00 0.00 C ATOM 561 OH TYR A 35 -8.478 -1.043 4.184 1.00 0.00 O ATOM 0 H TYR A 35 -8.101 2.128 -3.269 1.00 0.00 H new ATOM 0 HA TYR A 35 -7.296 -0.488 -1.945 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.442 1.664 -0.941 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -8.067 2.320 -0.949 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -7.278 -1.234 -0.209 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.301 2.596 1.445 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -7.703 -2.297 1.991 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.729 1.532 3.644 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.754 -0.359 4.830 1.00 0.00 H new ATOM 571 N GLY A 36 -9.638 -1.117 -1.310 1.00 0.00 N ATOM 572 CA GLY A 36 -11.058 -1.567 -1.200 1.00 0.00 C ATOM 573 C GLY A 36 -11.610 -1.281 0.201 1.00 0.00 C ATOM 574 O GLY A 36 -12.743 -1.602 0.502 1.00 0.00 O ATOM 0 H GLY A 36 -8.948 -1.757 -0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.666 -1.056 -1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.124 -2.634 -1.411 1.00 0.00 H new ATOM 578 N ALA A 37 -10.830 -0.678 1.060 1.00 0.00 N ATOM 579 CA ALA A 37 -11.327 -0.374 2.439 1.00 0.00 C ATOM 580 C ALA A 37 -11.474 -1.658 3.265 1.00 0.00 C ATOM 581 O ALA A 37 -11.893 -1.624 4.405 1.00 0.00 O ATOM 582 CB ALA A 37 -12.696 0.286 2.243 1.00 0.00 C ATOM 0 H ALA A 37 -9.873 -0.383 0.869 1.00 0.00 H new ATOM 0 HA ALA A 37 -10.633 0.270 2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -13.121 0.537 3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -12.581 1.194 1.652 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -13.361 -0.403 1.723 1.00 0.00 H new ATOM 588 N CYS A 38 -11.133 -2.790 2.709 1.00 0.00 N ATOM 589 CA CYS A 38 -11.261 -4.061 3.483 1.00 0.00 C ATOM 590 C CYS A 38 -10.197 -5.068 3.039 1.00 0.00 C ATOM 591 O CYS A 38 -9.483 -4.850 2.080 1.00 0.00 O ATOM 592 CB CYS A 38 -12.659 -4.586 3.166 1.00 0.00 C ATOM 593 SG CYS A 38 -12.849 -4.757 1.375 1.00 0.00 S ATOM 0 H CYS A 38 -10.774 -2.891 1.760 1.00 0.00 H new ATOM 0 HA CYS A 38 -11.119 -3.902 4.552 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -12.816 -5.549 3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -13.413 -3.904 3.559 1.00 0.00 H new ATOM 598 N ARG A 39 -10.089 -6.172 3.734 1.00 0.00 N ATOM 599 CA ARG A 39 -9.071 -7.198 3.360 1.00 0.00 C ATOM 600 C ARG A 39 -7.761 -6.515 2.961 1.00 0.00 C ATOM 601 O ARG A 39 -7.015 -7.004 2.136 1.00 0.00 O ATOM 602 CB ARG A 39 -9.679 -7.939 2.168 1.00 0.00 C ATOM 603 CG ARG A 39 -10.691 -8.972 2.672 1.00 0.00 C ATOM 604 CD ARG A 39 -12.108 -8.531 2.297 1.00 0.00 C ATOM 605 NE ARG A 39 -12.999 -9.287 3.220 1.00 0.00 N ATOM 606 CZ ARG A 39 -13.781 -10.222 2.754 1.00 0.00 C ATOM 607 NH1 ARG A 39 -14.854 -9.902 2.085 1.00 0.00 N ATOM 608 NH2 ARG A 39 -13.490 -11.477 2.960 1.00 0.00 N ATOM 0 H ARG A 39 -10.662 -6.406 4.544 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.838 -7.874 4.183 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.168 -7.232 1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.895 -8.432 1.594 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -10.476 -9.948 2.237 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.607 -9.080 3.753 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -12.233 -7.455 2.420 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -12.331 -8.761 1.255 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.998 -9.074 4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -15.082 -8.921 1.926 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -15.465 -10.633 1.721 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.652 -11.727 3.485 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -14.101 -12.208 2.596 1.00 0.00 H new ATOM 622 N ALA A 40 -7.484 -5.379 3.541 1.00 0.00 N ATOM 623 CA ALA A 40 -6.233 -4.644 3.199 1.00 0.00 C ATOM 624 C ALA A 40 -5.007 -5.335 3.803 1.00 0.00 C ATOM 625 O ALA A 40 -5.102 -6.061 4.773 1.00 0.00 O ATOM 626 CB ALA A 40 -6.416 -3.258 3.818 1.00 0.00 C ATOM 0 H ALA A 40 -8.073 -4.926 4.240 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.067 -4.604 2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.536 -2.649 3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.296 -2.781 3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.546 -3.355 4.896 1.00 0.00 H new ATOM 632 N LYS A 41 -3.854 -5.103 3.235 1.00 0.00 N ATOM 633 CA LYS A 41 -2.611 -5.728 3.773 1.00 0.00 C ATOM 634 C LYS A 41 -1.733 -4.649 4.410 1.00 0.00 C ATOM 635 O LYS A 41 -2.153 -3.524 4.590 1.00 0.00 O ATOM 636 CB LYS A 41 -1.915 -6.344 2.558 1.00 0.00 C ATOM 637 CG LYS A 41 -2.916 -7.188 1.769 1.00 0.00 C ATOM 638 CD LYS A 41 -2.185 -7.934 0.650 1.00 0.00 C ATOM 639 CE LYS A 41 -2.201 -9.437 0.939 1.00 0.00 C ATOM 640 NZ LYS A 41 -0.928 -9.953 0.362 1.00 0.00 N ATOM 0 H LYS A 41 -3.719 -4.506 2.419 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.814 -6.476 4.539 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.506 -5.558 1.923 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.077 -6.962 2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.411 -7.898 2.431 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.693 -6.550 1.348 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.664 -7.733 -0.308 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.157 -7.579 0.574 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.257 -9.633 2.010 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.066 -9.918 0.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.866 -10.979 0.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.906 -9.759 -0.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.123 -9.482 0.822 1.00 0.00 H new ATOM 654 N ARG A 42 -0.517 -4.975 4.752 1.00 0.00 N ATOM 655 CA ARG A 42 0.371 -3.954 5.376 1.00 0.00 C ATOM 656 C ARG A 42 0.902 -2.990 4.310 1.00 0.00 C ATOM 657 O ARG A 42 1.396 -1.924 4.617 1.00 0.00 O ATOM 658 CB ARG A 42 1.512 -4.747 6.012 1.00 0.00 C ATOM 659 CG ARG A 42 0.931 -5.883 6.857 1.00 0.00 C ATOM 660 CD ARG A 42 2.011 -6.424 7.796 1.00 0.00 C ATOM 661 NE ARG A 42 2.120 -7.871 7.466 1.00 0.00 N ATOM 662 CZ ARG A 42 1.589 -8.761 8.258 1.00 0.00 C ATOM 663 NH1 ARG A 42 0.402 -8.559 8.761 1.00 0.00 N ATOM 664 NH2 ARG A 42 2.245 -9.852 8.547 1.00 0.00 N ATOM 0 H ARG A 42 -0.102 -5.898 4.627 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.154 -3.347 6.113 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.164 -5.151 5.238 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.123 -4.092 6.633 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.080 -5.522 7.434 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.563 -6.680 6.211 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.961 -5.912 7.642 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.735 -6.277 8.840 1.00 0.00 H new ATOM 0 HE ARG A 42 2.609 -8.167 6.621 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.109 -7.706 8.535 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.014 -9.254 9.380 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.173 -10.009 8.153 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.830 -10.548 9.166 1.00 0.00 H new ATOM 678 N ASN A 43 0.794 -3.348 3.058 1.00 0.00 N ATOM 679 CA ASN A 43 1.284 -2.435 1.984 1.00 0.00 C ATOM 680 C ASN A 43 0.149 -1.509 1.545 1.00 0.00 C ATOM 681 O ASN A 43 -0.178 -1.411 0.379 1.00 0.00 O ATOM 682 CB ASN A 43 1.711 -3.348 0.833 1.00 0.00 C ATOM 683 CG ASN A 43 2.794 -2.653 0.003 1.00 0.00 C ATOM 684 OD1 ASN A 43 3.167 -1.529 0.283 1.00 0.00 O ATOM 685 ND2 ASN A 43 3.321 -3.277 -1.015 1.00 0.00 N ATOM 0 H ASN A 43 0.391 -4.227 2.734 1.00 0.00 H new ATOM 0 HA ASN A 43 2.109 -1.806 2.317 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.089 -4.292 1.225 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.852 -3.584 0.205 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.043 -2.822 -1.573 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.010 -4.219 -1.252 1.00 0.00 H new ATOM 692 N ASN A 44 -0.447 -0.827 2.481 1.00 0.00 N ATOM 693 CA ASN A 44 -1.562 0.104 2.154 1.00 0.00 C ATOM 694 C ASN A 44 -1.525 1.273 3.136 1.00 0.00 C ATOM 695 O ASN A 44 -2.284 1.329 4.084 1.00 0.00 O ATOM 696 CB ASN A 44 -2.836 -0.730 2.332 1.00 0.00 C ATOM 697 CG ASN A 44 -4.074 0.175 2.307 1.00 0.00 C ATOM 698 OD1 ASN A 44 -3.976 1.373 2.473 1.00 0.00 O ATOM 699 ND2 ASN A 44 -5.246 -0.359 2.095 1.00 0.00 N ATOM 0 H ASN A 44 -0.206 -0.875 3.471 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.502 0.519 1.148 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.905 -1.474 1.538 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.794 -1.274 3.276 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.078 0.231 2.069 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.330 -1.366 1.955 1.00 0.00 H new ATOM 706 N PHE A 45 -0.631 2.197 2.926 1.00 0.00 N ATOM 707 CA PHE A 45 -0.524 3.355 3.857 1.00 0.00 C ATOM 708 C PHE A 45 -1.345 4.535 3.331 1.00 0.00 C ATOM 709 O PHE A 45 -1.431 4.765 2.142 1.00 0.00 O ATOM 710 CB PHE A 45 0.971 3.688 3.890 1.00 0.00 C ATOM 711 CG PHE A 45 1.763 2.406 4.059 1.00 0.00 C ATOM 712 CD1 PHE A 45 2.173 1.682 2.932 1.00 0.00 C ATOM 713 CD2 PHE A 45 2.078 1.939 5.342 1.00 0.00 C ATOM 714 CE1 PHE A 45 2.897 0.490 3.087 1.00 0.00 C ATOM 715 CE2 PHE A 45 2.804 0.748 5.497 1.00 0.00 C ATOM 716 CZ PHE A 45 3.213 0.023 4.370 1.00 0.00 C ATOM 0 H PHE A 45 0.031 2.201 2.150 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.910 3.133 4.852 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.264 4.192 2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.185 4.373 4.710 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.932 2.042 1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 45 1.762 2.496 6.212 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.211 -0.068 2.217 1.00 0.00 H new ATOM 0 HE2 PHE A 45 3.048 0.390 6.486 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.771 -0.894 4.490 1.00 0.00 H new ATOM 726 N LYS A 46 -1.955 5.279 4.212 1.00 0.00 N ATOM 727 CA LYS A 46 -2.781 6.440 3.767 1.00 0.00 C ATOM 728 C LYS A 46 -1.898 7.493 3.096 1.00 0.00 C ATOM 729 O LYS A 46 -2.347 8.248 2.257 1.00 0.00 O ATOM 730 CB LYS A 46 -3.397 7.002 5.050 1.00 0.00 C ATOM 731 CG LYS A 46 -4.245 5.924 5.728 1.00 0.00 C ATOM 732 CD LYS A 46 -4.850 6.488 7.015 1.00 0.00 C ATOM 733 CE LYS A 46 -4.993 5.367 8.047 1.00 0.00 C ATOM 734 NZ LYS A 46 -5.121 6.062 9.357 1.00 0.00 N ATOM 0 H LYS A 46 -1.918 5.134 5.221 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.540 6.150 3.040 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.611 7.339 5.726 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.013 7.871 4.819 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.037 5.592 5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.632 5.052 5.953 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.216 7.281 7.410 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.824 6.932 6.807 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.868 4.750 7.841 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.126 4.706 8.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.223 5.358 10.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.271 6.636 9.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.958 6.679 9.342 1.00 0.00 H new ATOM 748 N SER A 47 -0.648 7.551 3.460 1.00 0.00 N ATOM 749 CA SER A 47 0.256 8.561 2.838 1.00 0.00 C ATOM 750 C SER A 47 1.602 7.929 2.491 1.00 0.00 C ATOM 751 O SER A 47 1.994 6.925 3.053 1.00 0.00 O ATOM 752 CB SER A 47 0.431 9.644 3.899 1.00 0.00 C ATOM 753 OG SER A 47 1.112 9.098 5.021 1.00 0.00 O ATOM 0 H SER A 47 -0.214 6.947 4.158 1.00 0.00 H new ATOM 0 HA SER A 47 -0.153 8.961 1.910 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.995 10.482 3.490 1.00 0.00 H new ATOM 0 HB3 SER A 47 -0.541 10.032 4.203 1.00 0.00 H new ATOM 0 HG SER A 47 1.227 9.792 5.703 1.00 0.00 H new ATOM 759 N ALA A 48 2.316 8.514 1.570 1.00 0.00 N ATOM 760 CA ALA A 48 3.642 7.953 1.184 1.00 0.00 C ATOM 761 C ALA A 48 4.621 8.078 2.351 1.00 0.00 C ATOM 762 O ALA A 48 5.573 7.332 2.461 1.00 0.00 O ATOM 763 CB ALA A 48 4.104 8.804 0.001 1.00 0.00 C ATOM 0 H ALA A 48 2.039 9.357 1.067 1.00 0.00 H new ATOM 0 HA ALA A 48 3.587 6.896 0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.077 8.452 -0.342 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.381 8.722 -0.811 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.184 9.846 0.311 1.00 0.00 H new ATOM 769 N GLU A 49 4.391 9.018 3.226 1.00 0.00 N ATOM 770 CA GLU A 49 5.307 9.195 4.391 1.00 0.00 C ATOM 771 C GLU A 49 5.165 8.013 5.354 1.00 0.00 C ATOM 772 O GLU A 49 6.060 7.708 6.115 1.00 0.00 O ATOM 773 CB GLU A 49 4.850 10.489 5.066 1.00 0.00 C ATOM 774 CG GLU A 49 5.019 11.663 4.097 1.00 0.00 C ATOM 775 CD GLU A 49 3.814 12.598 4.215 1.00 0.00 C ATOM 776 OE1 GLU A 49 3.617 13.146 5.288 1.00 0.00 O ATOM 777 OE2 GLU A 49 3.109 12.751 3.231 1.00 0.00 O ATOM 0 H GLU A 49 3.609 9.672 3.186 1.00 0.00 H new ATOM 0 HA GLU A 49 6.353 9.241 4.089 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.807 10.403 5.370 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.433 10.664 5.970 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.937 12.205 4.322 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.109 11.295 3.075 1.00 0.00 H new ATOM 784 N ASP A 50 4.044 7.346 5.321 1.00 0.00 N ATOM 785 CA ASP A 50 3.838 6.183 6.231 1.00 0.00 C ATOM 786 C ASP A 50 4.314 4.899 5.549 1.00 0.00 C ATOM 787 O ASP A 50 4.670 3.934 6.196 1.00 0.00 O ATOM 788 CB ASP A 50 2.330 6.135 6.476 1.00 0.00 C ATOM 789 CG ASP A 50 2.015 5.068 7.525 1.00 0.00 C ATOM 790 OD1 ASP A 50 2.916 4.707 8.264 1.00 0.00 O ATOM 791 OD2 ASP A 50 0.877 4.630 7.572 1.00 0.00 O ATOM 0 H ASP A 50 3.261 7.556 4.702 1.00 0.00 H new ATOM 0 HA ASP A 50 4.397 6.277 7.162 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.975 7.108 6.815 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.807 5.911 5.546 1.00 0.00 H new ATOM 796 N CYS A 51 4.330 4.886 4.246 1.00 0.00 N ATOM 797 CA CYS A 51 4.790 3.672 3.514 1.00 0.00 C ATOM 798 C CYS A 51 6.318 3.658 3.442 1.00 0.00 C ATOM 799 O CYS A 51 6.951 2.643 3.649 1.00 0.00 O ATOM 800 CB CYS A 51 4.191 3.798 2.114 1.00 0.00 C ATOM 801 SG CYS A 51 4.855 2.485 1.057 1.00 0.00 S ATOM 0 H CYS A 51 4.044 5.666 3.654 1.00 0.00 H new ATOM 0 HA CYS A 51 4.480 2.749 4.005 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.104 3.726 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.427 4.775 1.692 1.00 0.00 H new ATOM 806 N MET A 52 6.912 4.783 3.141 1.00 0.00 N ATOM 807 CA MET A 52 8.400 4.841 3.047 1.00 0.00 C ATOM 808 C MET A 52 9.035 4.619 4.424 1.00 0.00 C ATOM 809 O MET A 52 9.922 3.805 4.583 1.00 0.00 O ATOM 810 CB MET A 52 8.712 6.248 2.536 1.00 0.00 C ATOM 811 CG MET A 52 8.328 6.352 1.059 1.00 0.00 C ATOM 812 SD MET A 52 9.458 7.489 0.220 1.00 0.00 S ATOM 813 CE MET A 52 10.776 6.295 -0.113 1.00 0.00 C ATOM 0 H MET A 52 6.431 5.663 2.956 1.00 0.00 H new ATOM 0 HA MET A 52 8.797 4.068 2.389 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.163 6.988 3.118 1.00 0.00 H new ATOM 0 HB3 MET A 52 9.772 6.466 2.663 1.00 0.00 H new ATOM 0 HG2 MET A 52 8.371 5.369 0.591 1.00 0.00 H new ATOM 0 HG3 MET A 52 7.302 6.706 0.963 1.00 0.00 H new ATOM 0 HE1 MET A 52 11.578 6.783 -0.667 1.00 0.00 H new ATOM 0 HE2 MET A 52 11.167 5.913 0.830 1.00 0.00 H new ATOM 0 HE3 MET A 52 10.378 5.469 -0.702 1.00 0.00 H new ATOM 823 N ARG A 53 8.589 5.336 5.420 1.00 0.00 N ATOM 824 CA ARG A 53 9.172 5.164 6.782 1.00 0.00 C ATOM 825 C ARG A 53 9.111 3.693 7.206 1.00 0.00 C ATOM 826 O ARG A 53 9.795 3.272 8.119 1.00 0.00 O ATOM 827 CB ARG A 53 8.303 6.023 7.700 1.00 0.00 C ATOM 828 CG ARG A 53 8.645 5.717 9.160 1.00 0.00 C ATOM 829 CD ARG A 53 8.316 6.933 10.029 1.00 0.00 C ATOM 830 NE ARG A 53 7.174 6.496 10.879 1.00 0.00 N ATOM 831 CZ ARG A 53 7.153 6.801 12.149 1.00 0.00 C ATOM 832 NH1 ARG A 53 6.852 8.015 12.523 1.00 0.00 N ATOM 833 NH2 ARG A 53 7.430 5.891 13.043 1.00 0.00 N ATOM 0 H ARG A 53 7.847 6.033 5.350 1.00 0.00 H new ATOM 0 HA ARG A 53 10.220 5.461 6.820 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.468 7.080 7.491 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.248 5.822 7.513 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.081 4.849 9.502 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.702 5.467 9.252 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.171 7.228 10.637 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.047 7.795 9.418 1.00 0.00 H new ATOM 0 HE ARG A 53 6.409 5.959 10.470 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.633 8.725 11.824 1.00 0.00 H new ATOM 0 HH12 ARG A 53 6.835 8.254 13.515 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.663 4.942 12.750 1.00 0.00 H new ATOM 0 HH22 ARG A 53 7.414 6.129 14.035 1.00 0.00 H new ATOM 847 N THR A 54 8.296 2.907 6.555 1.00 0.00 N ATOM 848 CA THR A 54 8.194 1.467 6.929 1.00 0.00 C ATOM 849 C THR A 54 8.791 0.584 5.826 1.00 0.00 C ATOM 850 O THR A 54 9.490 -0.372 6.096 1.00 0.00 O ATOM 851 CB THR A 54 6.695 1.205 7.078 1.00 0.00 C ATOM 852 OG1 THR A 54 6.247 1.733 8.318 1.00 0.00 O ATOM 853 CG2 THR A 54 6.427 -0.300 7.037 1.00 0.00 C ATOM 0 H THR A 54 7.698 3.199 5.782 1.00 0.00 H new ATOM 0 HA THR A 54 8.742 1.238 7.843 1.00 0.00 H new ATOM 0 HB THR A 54 6.160 1.687 6.260 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.286 1.568 8.416 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.358 -0.482 7.144 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.771 -0.705 6.085 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.961 -0.787 7.853 1.00 0.00 H new ATOM 861 N CYS A 55 8.520 0.894 4.588 1.00 0.00 N ATOM 862 CA CYS A 55 9.074 0.066 3.479 1.00 0.00 C ATOM 863 C CYS A 55 10.319 0.731 2.886 1.00 0.00 C ATOM 864 O CYS A 55 11.287 0.075 2.554 1.00 0.00 O ATOM 865 CB CYS A 55 7.966 0.002 2.427 1.00 0.00 C ATOM 866 SG CYS A 55 6.440 -0.613 3.175 1.00 0.00 S ATOM 0 H CYS A 55 7.941 1.682 4.297 1.00 0.00 H new ATOM 0 HA CYS A 55 9.370 -0.924 3.825 1.00 0.00 H new ATOM 0 HB2 CYS A 55 7.799 0.992 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.268 -0.650 1.608 1.00 0.00 H new