USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 249 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 9 GLN : amide:sc= 0.229 K(o=0.23,f=-0.29) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.547 K(o=0.55,f=-3.9!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.017) USER MOD Single : A 24 ASN : amide:sc= 0.337 K(o=0.34,f=-4.9!) USER MOD Single : A 27 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.1) USER MOD Single : A 29 ASN : amide:sc= 0.45 K(o=0.45,f=-2.9!) USER MOD Single : A 31 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0544) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0529) USER MOD Single : A 34 SER OG : rot 70:sc= 0.872 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.731 9.808 -1.287 1.00 0.00 N ATOM 55 CA GLN A 9 -5.398 8.808 -2.290 1.00 0.00 C ATOM 56 C GLN A 9 -4.353 7.829 -1.750 1.00 0.00 C ATOM 57 O GLN A 9 -4.492 6.622 -1.929 1.00 0.00 O ATOM 58 CB GLN A 9 -4.928 9.504 -3.576 1.00 0.00 C ATOM 59 CG GLN A 9 -4.592 8.536 -4.719 1.00 0.00 C ATOM 60 CD GLN A 9 -5.781 7.672 -5.137 1.00 0.00 C ATOM 61 OE1 GLN A 9 -6.524 8.030 -6.047 1.00 0.00 O ATOM 62 NE2 GLN A 9 -5.963 6.527 -4.476 1.00 0.00 N ATOM 0 HA GLN A 9 -6.286 8.223 -2.529 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.705 10.191 -3.911 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.047 10.105 -3.351 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.243 9.106 -5.580 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.770 7.889 -4.411 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.324 6.264 -3.726 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.741 5.915 -4.721 1.00 0.00 H new ATOM 71 N CYS A 10 -3.312 8.344 -1.086 1.00 0.00 N ATOM 72 CA CYS A 10 -2.264 7.531 -0.479 1.00 0.00 C ATOM 73 C CYS A 10 -2.834 6.668 0.644 1.00 0.00 C ATOM 74 O CYS A 10 -2.495 5.492 0.744 1.00 0.00 O ATOM 75 CB CYS A 10 -1.132 8.430 0.019 1.00 0.00 C ATOM 76 SG CYS A 10 -0.331 9.357 -1.315 1.00 0.00 S ATOM 0 H CYS A 10 -3.176 9.347 -0.956 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.855 6.856 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.528 9.130 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.387 7.819 0.529 1.00 0.00 H new ATOM 81 N GLN A 11 -3.711 7.245 1.475 1.00 0.00 N ATOM 82 CA GLN A 11 -4.408 6.531 2.538 1.00 0.00 C ATOM 83 C GLN A 11 -5.209 5.357 1.963 1.00 0.00 C ATOM 84 O GLN A 11 -5.105 4.241 2.468 1.00 0.00 O ATOM 85 CB GLN A 11 -5.309 7.501 3.312 1.00 0.00 C ATOM 86 CG GLN A 11 -4.482 8.531 4.095 1.00 0.00 C ATOM 87 CD GLN A 11 -5.352 9.675 4.606 1.00 0.00 C ATOM 88 OE1 GLN A 11 -5.195 10.817 4.180 1.00 0.00 O ATOM 89 NE2 GLN A 11 -6.275 9.375 5.522 1.00 0.00 N ATOM 0 H GLN A 11 -3.956 8.234 1.423 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.676 6.118 3.232 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.972 8.017 2.617 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.942 6.941 4.001 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.992 8.042 4.937 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.695 8.929 3.455 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.374 8.414 5.850 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.881 10.106 5.894 1.00 0.00 H new ATOM 98 N ARG A 12 -5.989 5.606 0.903 1.00 0.00 N ATOM 99 CA ARG A 12 -6.750 4.585 0.192 1.00 0.00 C ATOM 100 C ARG A 12 -5.832 3.486 -0.351 1.00 0.00 C ATOM 101 O ARG A 12 -6.138 2.307 -0.193 1.00 0.00 O ATOM 102 CB ARG A 12 -7.550 5.228 -0.948 1.00 0.00 C ATOM 103 CG ARG A 12 -8.785 5.980 -0.434 1.00 0.00 C ATOM 104 CD ARG A 12 -9.304 6.954 -1.496 1.00 0.00 C ATOM 105 NE ARG A 12 -9.501 6.283 -2.789 1.00 0.00 N ATOM 106 CZ ARG A 12 -9.254 6.812 -4.000 1.00 0.00 C ATOM 107 NH1 ARG A 12 -8.872 8.089 -4.141 1.00 0.00 N ATOM 108 NH2 ARG A 12 -9.388 6.047 -5.091 1.00 0.00 N ATOM 0 H ARG A 12 -6.107 6.541 0.513 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.442 4.122 0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.908 5.918 -1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.863 4.456 -1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.568 5.268 -0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.533 6.526 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.246 7.389 -1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.598 7.776 -1.615 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.858 5.328 -2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.763 8.682 -3.319 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.690 8.467 -5.071 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.675 5.073 -4.999 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.203 6.439 -6.014 1.00 0.00 H new ATOM 122 N ARG A 13 -4.716 3.864 -0.989 1.00 0.00 N ATOM 123 CA ARG A 13 -3.748 2.923 -1.543 1.00 0.00 C ATOM 124 C ARG A 13 -3.172 2.017 -0.451 1.00 0.00 C ATOM 125 O ARG A 13 -3.126 0.802 -0.637 1.00 0.00 O ATOM 126 CB ARG A 13 -2.635 3.680 -2.280 1.00 0.00 C ATOM 127 CG ARG A 13 -3.127 4.207 -3.634 1.00 0.00 C ATOM 128 CD ARG A 13 -2.253 5.358 -4.142 1.00 0.00 C ATOM 129 NE ARG A 13 -0.848 4.961 -4.284 1.00 0.00 N ATOM 130 CZ ARG A 13 0.166 5.816 -4.504 1.00 0.00 C ATOM 131 NH1 ARG A 13 -0.044 7.138 -4.573 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.409 5.345 -4.659 1.00 0.00 N ATOM 0 H ARG A 13 -4.463 4.841 -1.133 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.261 2.283 -2.261 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.289 4.512 -1.667 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.781 3.020 -2.432 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.123 3.397 -4.364 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.158 4.547 -3.540 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.631 5.703 -5.104 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.324 6.199 -3.452 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.625 3.968 -4.211 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.986 7.511 -4.458 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.738 7.771 -4.741 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.584 4.341 -4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.182 5.990 -4.826 1.00 0.00 H new ATOM 146 N PHE A 14 -2.743 2.594 0.681 1.00 0.00 N ATOM 147 CA PHE A 14 -2.243 1.832 1.818 1.00 0.00 C ATOM 148 C PHE A 14 -3.304 0.850 2.311 1.00 0.00 C ATOM 149 O PHE A 14 -3.044 -0.349 2.372 1.00 0.00 O ATOM 150 CB PHE A 14 -1.826 2.762 2.967 1.00 0.00 C ATOM 151 CG PHE A 14 -0.538 3.540 2.772 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.668 2.848 2.552 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.502 4.920 3.054 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.895 3.529 2.611 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.724 5.604 3.096 1.00 0.00 C ATOM 156 CZ PHE A 14 1.924 4.904 2.894 1.00 0.00 C ATOM 0 H PHE A 14 -2.736 3.603 0.827 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.366 1.276 1.485 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.633 3.474 3.140 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.730 2.164 3.873 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.650 1.790 2.337 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.422 5.455 3.239 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.817 2.994 2.438 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.744 6.667 3.284 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.869 5.423 2.956 1.00 0.00 H new ATOM 166 N TYR A 15 -4.491 1.362 2.658 1.00 0.00 N ATOM 167 CA TYR A 15 -5.613 0.581 3.162 1.00 0.00 C ATOM 168 C TYR A 15 -5.899 -0.614 2.251 1.00 0.00 C ATOM 169 O TYR A 15 -5.969 -1.748 2.720 1.00 0.00 O ATOM 170 CB TYR A 15 -6.831 1.502 3.297 1.00 0.00 C ATOM 171 CG TYR A 15 -8.078 0.833 3.838 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.227 0.638 5.223 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.109 0.442 2.962 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.412 0.080 5.733 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.289 -0.126 3.472 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.442 -0.305 4.859 1.00 0.00 C ATOM 177 OH TYR A 15 -11.587 -0.855 5.357 1.00 0.00 O ATOM 0 H TYR A 15 -4.697 2.359 2.592 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.370 0.172 4.143 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.569 2.333 3.951 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.059 1.926 2.319 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.430 0.917 5.896 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.993 0.579 1.897 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.531 -0.053 6.798 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.079 -0.425 2.799 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.197 -1.064 4.619 1.00 0.00 H new ATOM 187 N GLU A 16 -6.043 -0.354 0.947 1.00 0.00 N ATOM 188 CA GLU A 16 -6.276 -1.375 -0.059 1.00 0.00 C ATOM 189 C GLU A 16 -5.167 -2.428 -0.021 1.00 0.00 C ATOM 190 O GLU A 16 -5.458 -3.604 0.172 1.00 0.00 O ATOM 191 CB GLU A 16 -6.397 -0.713 -1.440 1.00 0.00 C ATOM 192 CG GLU A 16 -6.644 -1.724 -2.569 1.00 0.00 C ATOM 193 CD GLU A 16 -7.908 -2.548 -2.336 1.00 0.00 C ATOM 194 OE1 GLU A 16 -9.002 -1.953 -2.444 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.758 -3.757 -2.054 1.00 0.00 O ATOM 0 H GLU A 16 -5.999 0.590 0.563 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.212 -1.892 0.151 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.214 0.009 -1.421 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.484 -0.156 -1.651 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.727 -1.194 -3.518 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.786 -2.392 -2.651 1.00 0.00 H new ATOM 202 N ALA A 17 -3.908 -2.009 -0.200 1.00 0.00 N ATOM 203 CA ALA A 17 -2.752 -2.897 -0.266 1.00 0.00 C ATOM 204 C ALA A 17 -2.644 -3.806 0.962 1.00 0.00 C ATOM 205 O ALA A 17 -2.396 -5.000 0.812 1.00 0.00 O ATOM 206 CB ALA A 17 -1.482 -2.065 -0.452 1.00 0.00 C ATOM 0 H ALA A 17 -3.665 -1.024 -0.304 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.880 -3.558 -1.123 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.617 -2.727 -0.501 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.554 -1.493 -1.377 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.368 -1.382 0.390 1.00 0.00 H new ATOM 212 N LEU A 18 -2.835 -3.248 2.165 1.00 0.00 N ATOM 213 CA LEU A 18 -2.793 -3.985 3.424 1.00 0.00 C ATOM 214 C LEU A 18 -3.772 -5.160 3.421 1.00 0.00 C ATOM 215 O LEU A 18 -3.407 -6.263 3.826 1.00 0.00 O ATOM 216 CB LEU A 18 -3.122 -3.044 4.596 1.00 0.00 C ATOM 217 CG LEU A 18 -1.989 -2.062 4.939 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.527 -0.975 5.876 1.00 0.00 C ATOM 219 CD2 LEU A 18 -0.802 -2.762 5.613 1.00 0.00 C ATOM 0 H LEU A 18 -3.026 -2.254 2.287 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.785 -4.383 3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.021 -2.477 4.354 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.351 -3.643 5.478 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.635 -1.627 4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.726 -0.277 6.121 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.338 -0.438 5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.900 -1.435 6.791 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.027 -2.029 5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.135 -3.232 6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.400 -3.523 4.944 1.00 0.00 H new ATOM 231 N HIS A 19 -5.012 -4.921 2.981 1.00 0.00 N ATOM 232 CA HIS A 19 -6.095 -5.892 3.077 1.00 0.00 C ATOM 233 C HIS A 19 -6.170 -6.802 1.847 1.00 0.00 C ATOM 234 O HIS A 19 -6.708 -7.904 1.939 1.00 0.00 O ATOM 235 CB HIS A 19 -7.416 -5.147 3.296 1.00 0.00 C ATOM 236 CG HIS A 19 -7.377 -4.184 4.457 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.671 -4.431 5.627 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.912 -2.931 4.621 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.795 -3.342 6.405 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.542 -2.392 5.847 1.00 0.00 N ATOM 0 H HIS A 19 -5.289 -4.041 2.546 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.898 -6.546 3.927 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.670 -4.600 2.388 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.211 -5.874 3.463 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.536 -2.431 3.895 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.337 -3.248 7.379 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.786 -1.479 6.231 1.00 0.00 H new ATOM 248 N ASP A 20 -5.637 -6.352 0.705 1.00 0.00 N ATOM 249 CA ASP A 20 -5.628 -7.099 -0.543 1.00 0.00 C ATOM 250 C ASP A 20 -4.855 -8.409 -0.359 1.00 0.00 C ATOM 251 O ASP A 20 -3.704 -8.360 0.075 1.00 0.00 O ATOM 252 CB ASP A 20 -4.964 -6.244 -1.633 1.00 0.00 C ATOM 253 CG ASP A 20 -4.949 -6.942 -2.989 1.00 0.00 C ATOM 254 OD1 ASP A 20 -6.057 -7.147 -3.530 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.834 -7.248 -3.466 1.00 0.00 O ATOM 0 H ASP A 20 -5.192 -5.437 0.629 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.650 -7.335 -0.838 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.494 -5.296 -1.721 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.942 -6.011 -1.336 1.00 0.00 H new ATOM 260 N PRO A 21 -5.442 -9.574 -0.690 1.00 0.00 N ATOM 261 CA PRO A 21 -4.728 -10.837 -0.734 1.00 0.00 C ATOM 262 C PRO A 21 -3.957 -10.854 -2.062 1.00 0.00 C ATOM 263 O PRO A 21 -3.270 -9.877 -2.350 1.00 0.00 O ATOM 264 CB PRO A 21 -5.834 -11.888 -0.595 1.00 0.00 C ATOM 265 CG PRO A 21 -6.976 -11.268 -1.398 1.00 0.00 C ATOM 266 CD PRO A 21 -6.821 -9.771 -1.113 1.00 0.00 C ATOM 0 HA PRO A 21 -3.985 -11.018 0.043 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.530 -12.854 -0.999 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.111 -12.051 0.446 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.888 -11.488 -2.462 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.947 -11.642 -1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.042 -9.181 -2.003 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.515 -9.450 -0.337 1.00 0.00 H new ATOM 274 N ASN A 22 -4.073 -11.918 -2.871 1.00 0.00 N ATOM 275 CA ASN A 22 -3.490 -12.063 -4.209 1.00 0.00 C ATOM 276 C ASN A 22 -1.964 -12.218 -4.197 1.00 0.00 C ATOM 277 O ASN A 22 -1.438 -13.190 -4.734 1.00 0.00 O ATOM 278 CB ASN A 22 -3.936 -10.932 -5.151 1.00 0.00 C ATOM 279 CG ASN A 22 -5.457 -10.810 -5.213 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.035 -9.896 -4.631 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.112 -11.734 -5.918 1.00 0.00 N ATOM 0 H ASN A 22 -4.605 -12.743 -2.593 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.883 -13.001 -4.602 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.509 -9.988 -4.812 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.545 -11.117 -6.152 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.129 -11.696 -5.988 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.596 -12.478 -6.387 1.00 0.00 H new ATOM 288 N LEU A 23 -1.261 -11.261 -3.587 1.00 0.00 N ATOM 289 CA LEU A 23 0.184 -11.179 -3.512 1.00 0.00 C ATOM 290 C LEU A 23 0.667 -11.940 -2.278 1.00 0.00 C ATOM 291 O LEU A 23 -0.123 -12.269 -1.391 1.00 0.00 O ATOM 292 CB LEU A 23 0.585 -9.700 -3.369 1.00 0.00 C ATOM 293 CG LEU A 23 -0.024 -8.750 -4.413 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.393 -7.311 -4.083 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.424 -9.107 -5.833 1.00 0.00 C ATOM 0 H LEU A 23 -1.718 -10.484 -3.109 1.00 0.00 H new ATOM 0 HA LEU A 23 0.629 -11.609 -4.410 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.295 -9.356 -2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.671 -9.628 -3.426 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.109 -8.848 -4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.035 -6.630 -4.819 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.031 -7.046 -3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.480 -7.233 -4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.027 -8.413 -6.542 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.510 -9.039 -5.900 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.109 -10.123 -6.069 1.00 0.00 H new ATOM 307 N ASN A 24 1.977 -12.198 -2.217 1.00 0.00 N ATOM 308 CA ASN A 24 2.623 -12.749 -1.035 1.00 0.00 C ATOM 309 C ASN A 24 3.081 -11.610 -0.124 1.00 0.00 C ATOM 310 O ASN A 24 2.851 -10.435 -0.411 1.00 0.00 O ATOM 311 CB ASN A 24 3.786 -13.666 -1.435 1.00 0.00 C ATOM 312 CG ASN A 24 4.889 -12.922 -2.184 1.00 0.00 C ATOM 313 OD1 ASN A 24 5.638 -12.140 -1.604 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.984 -13.178 -3.486 1.00 0.00 N ATOM 0 H ASN A 24 2.617 -12.028 -2.993 1.00 0.00 H new ATOM 0 HA ASN A 24 1.910 -13.360 -0.481 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.206 -14.126 -0.540 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.408 -14.474 -2.061 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.701 -12.717 -4.045 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.339 -13.835 -3.925 1.00 0.00 H new ATOM 321 N GLU A 25 3.733 -11.980 0.980 1.00 0.00 N ATOM 322 CA GLU A 25 4.167 -11.059 2.016 1.00 0.00 C ATOM 323 C GLU A 25 5.142 -10.026 1.452 1.00 0.00 C ATOM 324 O GLU A 25 4.903 -8.829 1.584 1.00 0.00 O ATOM 325 CB GLU A 25 4.775 -11.856 3.181 1.00 0.00 C ATOM 326 CG GLU A 25 5.340 -10.967 4.299 1.00 0.00 C ATOM 327 CD GLU A 25 4.326 -9.947 4.812 1.00 0.00 C ATOM 328 OE1 GLU A 25 3.237 -10.390 5.240 1.00 0.00 O ATOM 329 OE2 GLU A 25 4.657 -8.743 4.768 1.00 0.00 O ATOM 0 H GLU A 25 3.976 -12.951 1.177 1.00 0.00 H new ATOM 0 HA GLU A 25 3.309 -10.503 2.394 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.012 -12.513 3.600 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.571 -12.495 2.798 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.667 -11.596 5.127 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.221 -10.443 3.930 1.00 0.00 H new ATOM 336 N GLU A 26 6.229 -10.493 0.827 1.00 0.00 N ATOM 337 CA GLU A 26 7.289 -9.646 0.296 1.00 0.00 C ATOM 338 C GLU A 26 6.748 -8.661 -0.737 1.00 0.00 C ATOM 339 O GLU A 26 7.027 -7.468 -0.652 1.00 0.00 O ATOM 340 CB GLU A 26 8.420 -10.505 -0.286 1.00 0.00 C ATOM 341 CG GLU A 26 9.033 -11.457 0.751 1.00 0.00 C ATOM 342 CD GLU A 26 9.574 -10.707 1.966 1.00 0.00 C ATOM 343 OE1 GLU A 26 10.723 -10.224 1.871 1.00 0.00 O ATOM 344 OE2 GLU A 26 8.829 -10.625 2.967 1.00 0.00 O ATOM 0 H GLU A 26 6.394 -11.488 0.676 1.00 0.00 H new ATOM 0 HA GLU A 26 7.699 -9.058 1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.035 -11.086 -1.124 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.200 -9.853 -0.681 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.279 -12.175 1.074 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.839 -12.027 0.288 1.00 0.00 H new ATOM 351 N GLN A 27 5.967 -9.154 -1.704 1.00 0.00 N ATOM 352 CA GLN A 27 5.360 -8.323 -2.733 1.00 0.00 C ATOM 353 C GLN A 27 4.442 -7.262 -2.119 1.00 0.00 C ATOM 354 O GLN A 27 4.511 -6.096 -2.502 1.00 0.00 O ATOM 355 CB GLN A 27 4.597 -9.209 -3.725 1.00 0.00 C ATOM 356 CG GLN A 27 5.530 -10.067 -4.589 1.00 0.00 C ATOM 357 CD GLN A 27 6.349 -9.228 -5.568 1.00 0.00 C ATOM 358 OE1 GLN A 27 5.855 -8.851 -6.627 1.00 0.00 O ATOM 359 NE2 GLN A 27 7.605 -8.938 -5.222 1.00 0.00 N ATOM 0 H GLN A 27 5.741 -10.145 -1.790 1.00 0.00 H new ATOM 0 HA GLN A 27 6.149 -7.794 -3.268 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.916 -9.859 -3.176 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.985 -8.580 -4.372 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.205 -10.629 -3.943 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.939 -10.796 -5.144 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.979 -9.270 -4.333 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.191 -8.384 -5.847 1.00 0.00 H new ATOM 368 N ARG A 28 3.588 -7.657 -1.168 1.00 0.00 N ATOM 369 CA ARG A 28 2.647 -6.753 -0.524 1.00 0.00 C ATOM 370 C ARG A 28 3.367 -5.666 0.278 1.00 0.00 C ATOM 371 O ARG A 28 3.066 -4.489 0.095 1.00 0.00 O ATOM 372 CB ARG A 28 1.659 -7.567 0.313 1.00 0.00 C ATOM 373 CG ARG A 28 0.664 -6.697 1.094 1.00 0.00 C ATOM 374 CD ARG A 28 -0.607 -7.483 1.442 1.00 0.00 C ATOM 375 NE ARG A 28 -0.294 -8.854 1.875 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.470 -9.975 1.150 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.201 -9.986 0.026 1.00 0.00 N ATOM 378 NH2 ARG A 28 0.107 -11.115 1.553 1.00 0.00 N ATOM 0 H ARG A 28 3.535 -8.617 -0.827 1.00 0.00 H new ATOM 0 HA ARG A 28 2.078 -6.217 -1.284 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.106 -8.240 -0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.214 -8.190 1.014 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.133 -6.336 2.009 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.402 -5.820 0.503 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.150 -6.966 2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.264 -7.516 0.573 1.00 0.00 H new ATOM 0 HE ARG A 28 0.093 -8.966 2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.643 -9.128 -0.303 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.315 -10.852 -0.500 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.673 -11.128 2.401 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.020 -11.970 1.011 1.00 0.00 H new ATOM 392 N ASN A 29 4.316 -6.032 1.151 1.00 0.00 N ATOM 393 CA ASN A 29 5.050 -5.043 1.936 1.00 0.00 C ATOM 394 C ASN A 29 5.885 -4.125 1.044 1.00 0.00 C ATOM 395 O ASN A 29 5.941 -2.923 1.288 1.00 0.00 O ATOM 396 CB ASN A 29 5.839 -5.673 3.093 1.00 0.00 C ATOM 397 CG ASN A 29 6.997 -6.602 2.721 1.00 0.00 C ATOM 398 OD1 ASN A 29 7.861 -6.256 1.921 1.00 0.00 O ATOM 399 ND2 ASN A 29 7.035 -7.786 3.336 1.00 0.00 N ATOM 0 H ASN A 29 4.588 -6.999 1.327 1.00 0.00 H new ATOM 0 HA ASN A 29 4.315 -4.401 2.421 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.236 -4.867 3.710 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.140 -6.235 3.713 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.799 -8.435 3.146 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.300 -8.042 3.996 1.00 0.00 H new ATOM 406 N ALA A 30 6.502 -4.672 -0.007 1.00 0.00 N ATOM 407 CA ALA A 30 7.180 -3.883 -1.028 1.00 0.00 C ATOM 408 C ALA A 30 6.231 -2.848 -1.642 1.00 0.00 C ATOM 409 O ALA A 30 6.647 -1.723 -1.909 1.00 0.00 O ATOM 410 CB ALA A 30 7.779 -4.793 -2.103 1.00 0.00 C ATOM 0 H ALA A 30 6.543 -5.678 -0.170 1.00 0.00 H new ATOM 0 HA ALA A 30 7.997 -3.340 -0.553 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.281 -4.185 -2.856 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.499 -5.471 -1.645 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.984 -5.371 -2.574 1.00 0.00 H new ATOM 416 N LYS A 31 4.958 -3.213 -1.845 1.00 0.00 N ATOM 417 CA LYS A 31 3.925 -2.299 -2.320 1.00 0.00 C ATOM 418 C LYS A 31 3.718 -1.157 -1.314 1.00 0.00 C ATOM 419 O LYS A 31 3.660 0.003 -1.713 1.00 0.00 O ATOM 420 CB LYS A 31 2.623 -3.072 -2.604 1.00 0.00 C ATOM 421 CG LYS A 31 1.901 -2.612 -3.877 1.00 0.00 C ATOM 422 CD LYS A 31 1.422 -1.160 -3.799 1.00 0.00 C ATOM 423 CE LYS A 31 0.551 -0.812 -5.010 1.00 0.00 C ATOM 424 NZ LYS A 31 0.108 0.592 -4.965 1.00 0.00 N ATOM 0 H LYS A 31 4.619 -4.161 -1.681 1.00 0.00 H new ATOM 0 HA LYS A 31 4.245 -1.846 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.852 -4.134 -2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.950 -2.959 -1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.572 -2.723 -4.729 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.045 -3.262 -4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.855 -1.008 -2.881 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.281 -0.490 -3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.112 -0.989 -5.927 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.318 -1.469 -5.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.379 0.831 -5.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.544 0.725 -4.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.934 1.213 -4.845 1.00 0.00 H new ATOM 438 N ILE A 32 3.628 -1.470 -0.012 1.00 0.00 N ATOM 439 CA ILE A 32 3.522 -0.462 1.044 1.00 0.00 C ATOM 440 C ILE A 32 4.708 0.508 0.972 1.00 0.00 C ATOM 441 O ILE A 32 4.505 1.720 0.989 1.00 0.00 O ATOM 442 CB ILE A 32 3.390 -1.115 2.437 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.180 -2.062 2.554 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.343 -0.060 3.552 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.815 -1.390 2.373 1.00 0.00 C ATOM 0 H ILE A 32 3.627 -2.430 0.334 1.00 0.00 H new ATOM 0 HA ILE A 32 2.610 0.113 0.884 1.00 0.00 H new ATOM 0 HB ILE A 32 4.286 -1.723 2.560 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.282 -2.851 1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.206 -2.542 3.532 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.250 -0.556 4.518 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.259 0.530 3.534 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.486 0.596 3.397 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.026 -2.136 2.472 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.685 -0.620 3.134 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.762 -0.935 1.384 1.00 0.00 H new ATOM 457 N LYS A 33 5.937 -0.016 0.873 1.00 0.00 N ATOM 458 CA LYS A 33 7.138 0.798 0.725 1.00 0.00 C ATOM 459 C LYS A 33 7.032 1.709 -0.501 1.00 0.00 C ATOM 460 O LYS A 33 7.339 2.894 -0.405 1.00 0.00 O ATOM 461 CB LYS A 33 8.394 -0.084 0.627 1.00 0.00 C ATOM 462 CG LYS A 33 9.020 -0.403 1.989 1.00 0.00 C ATOM 463 CD LYS A 33 8.204 -1.398 2.822 1.00 0.00 C ATOM 464 CE LYS A 33 8.823 -1.632 4.204 1.00 0.00 C ATOM 465 NZ LYS A 33 10.142 -2.280 4.116 1.00 0.00 N ATOM 0 H LYS A 33 6.120 -1.019 0.894 1.00 0.00 H new ATOM 0 HA LYS A 33 7.227 1.423 1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.136 -1.017 0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.134 0.418 0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.021 -0.807 1.834 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.134 0.523 2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.187 -1.025 2.939 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.136 -2.347 2.290 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.922 -0.679 4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.154 -2.252 4.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.472 -2.527 5.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.067 -3.144 3.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.820 -1.628 3.673 1.00 0.00 H new ATOM 479 N SER A 34 6.598 1.162 -1.641 1.00 0.00 N ATOM 480 CA SER A 34 6.432 1.910 -2.883 1.00 0.00 C ATOM 481 C SER A 34 5.465 3.086 -2.709 1.00 0.00 C ATOM 482 O SER A 34 5.784 4.198 -3.125 1.00 0.00 O ATOM 483 CB SER A 34 5.977 0.986 -4.018 1.00 0.00 C ATOM 484 OG SER A 34 6.909 -0.056 -4.214 1.00 0.00 O ATOM 0 H SER A 34 6.350 0.176 -1.724 1.00 0.00 H new ATOM 0 HA SER A 34 7.404 2.325 -3.150 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.999 0.567 -3.783 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.865 1.559 -4.938 1.00 0.00 H new ATOM 0 HG SER A 34 6.876 -0.672 -3.453 1.00 0.00 H new ATOM 490 N ILE A 35 4.297 2.849 -2.092 1.00 0.00 N ATOM 491 CA ILE A 35 3.323 3.899 -1.807 1.00 0.00 C ATOM 492 C ILE A 35 3.970 4.975 -0.936 1.00 0.00 C ATOM 493 O ILE A 35 3.868 6.158 -1.245 1.00 0.00 O ATOM 494 CB ILE A 35 2.055 3.325 -1.140 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.304 2.378 -2.092 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.107 4.465 -0.719 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.374 1.430 -1.327 1.00 0.00 C ATOM 0 H ILE A 35 4.007 1.922 -1.779 1.00 0.00 H new ATOM 0 HA ILE A 35 3.009 4.350 -2.748 1.00 0.00 H new ATOM 0 HB ILE A 35 2.373 2.764 -0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.722 2.963 -2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.023 1.796 -2.669 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.218 4.044 -0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.616 5.118 -0.010 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.816 5.040 -1.598 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.139 0.776 -2.032 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.960 0.827 -0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.361 2.012 -0.770 1.00 0.00 H new ATOM 509 N ARG A 36 4.631 4.563 0.151 1.00 0.00 N ATOM 510 CA ARG A 36 5.235 5.466 1.118 1.00 0.00 C ATOM 511 C ARG A 36 6.326 6.333 0.488 1.00 0.00 C ATOM 512 O ARG A 36 6.406 7.524 0.776 1.00 0.00 O ATOM 513 CB ARG A 36 5.755 4.641 2.300 1.00 0.00 C ATOM 514 CG ARG A 36 6.062 5.506 3.529 1.00 0.00 C ATOM 515 CD ARG A 36 6.071 4.636 4.790 1.00 0.00 C ATOM 516 NE ARG A 36 4.720 4.129 5.078 1.00 0.00 N ATOM 517 CZ ARG A 36 4.408 2.930 5.598 1.00 0.00 C ATOM 518 NH1 ARG A 36 5.358 2.075 6.003 1.00 0.00 N ATOM 519 NH2 ARG A 36 3.119 2.584 5.712 1.00 0.00 N ATOM 0 H ARG A 36 4.759 3.578 0.381 1.00 0.00 H new ATOM 0 HA ARG A 36 4.482 6.166 1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.015 3.887 2.566 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.658 4.109 1.999 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.028 5.996 3.408 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.315 6.294 3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.758 3.801 4.657 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.436 5.217 5.637 1.00 0.00 H new ATOM 0 HE ARG A 36 3.941 4.751 4.861 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.342 2.329 5.919 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.096 1.170 6.395 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.389 3.228 5.406 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.867 1.677 6.105 1.00 0.00 H new ATOM 533 N ASP A 37 7.153 5.739 -0.378 1.00 0.00 N ATOM 534 CA ASP A 37 8.198 6.433 -1.114 1.00 0.00 C ATOM 535 C ASP A 37 7.586 7.467 -2.062 1.00 0.00 C ATOM 536 O ASP A 37 7.978 8.632 -2.040 1.00 0.00 O ATOM 537 CB ASP A 37 9.044 5.405 -1.875 1.00 0.00 C ATOM 538 CG ASP A 37 10.148 6.077 -2.686 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.178 6.423 -2.068 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.941 6.235 -3.909 1.00 0.00 O ATOM 0 H ASP A 37 7.108 4.742 -0.587 1.00 0.00 H new ATOM 0 HA ASP A 37 8.844 6.971 -0.420 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.487 4.703 -1.169 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.403 4.827 -2.541 1.00 0.00 H new ATOM 545 N ASP A 38 6.626 7.031 -2.888 1.00 0.00 N ATOM 546 CA ASP A 38 5.926 7.864 -3.857 1.00 0.00 C ATOM 547 C ASP A 38 5.272 9.076 -3.185 1.00 0.00 C ATOM 548 O ASP A 38 5.467 10.210 -3.618 1.00 0.00 O ATOM 549 CB ASP A 38 4.881 7.002 -4.580 1.00 0.00 C ATOM 550 CG ASP A 38 3.995 7.827 -5.509 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.527 8.295 -6.538 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.800 7.975 -5.170 1.00 0.00 O ATOM 0 H ASP A 38 6.311 6.061 -2.896 1.00 0.00 H new ATOM 0 HA ASP A 38 6.642 8.255 -4.580 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.387 6.228 -5.157 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.258 6.495 -3.843 1.00 0.00 H new ATOM 557 N CYS A 39 4.490 8.821 -2.134 1.00 0.00 N ATOM 558 CA CYS A 39 3.707 9.821 -1.423 1.00 0.00 C ATOM 559 C CYS A 39 4.573 10.696 -0.515 1.00 0.00 C ATOM 560 O CYS A 39 4.242 11.857 -0.287 1.00 0.00 O ATOM 561 CB CYS A 39 2.610 9.113 -0.626 1.00 0.00 C ATOM 562 SG CYS A 39 1.379 8.289 -1.670 1.00 0.00 S ATOM 0 H CYS A 39 4.384 7.883 -1.746 1.00 0.00 H new ATOM 0 HA CYS A 39 3.256 10.494 -2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.068 8.376 0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.107 9.841 0.011 1.00 0.00 H new