USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 268 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.0829 X(o=0.083,f=-0.13) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.586 -7.579 -12.836 1.00 0.00 N ATOM 2 CA ALA A 1 16.362 -8.167 -12.254 1.00 0.00 C ATOM 3 C ALA A 1 15.415 -7.031 -11.755 1.00 0.00 C ATOM 4 O ALA A 1 15.796 -6.345 -10.798 1.00 0.00 O ATOM 5 CB ALA A 1 16.735 -9.136 -11.118 1.00 0.00 C ATOM 0 H1 ALA A 1 18.213 -8.340 -13.167 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.330 -6.968 -13.638 1.00 0.00 H new ATOM 0 H3 ALA A 1 18.077 -7.015 -12.114 1.00 0.00 H new ATOM 0 HA ALA A 1 15.829 -8.736 -13.016 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.828 -9.566 -10.694 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.364 -9.934 -11.512 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.278 -8.596 -10.342 1.00 0.00 H new ATOM 13 N PRO A 2 14.187 -6.800 -12.319 1.00 0.00 N ATOM 14 CA PRO A 2 13.246 -5.753 -11.832 1.00 0.00 C ATOM 15 C PRO A 2 12.743 -5.956 -10.372 1.00 0.00 C ATOM 16 O PRO A 2 12.154 -6.993 -10.047 1.00 0.00 O ATOM 17 CB PRO A 2 12.085 -5.819 -12.846 1.00 0.00 C ATOM 18 CG PRO A 2 12.685 -6.430 -14.110 1.00 0.00 C ATOM 19 CD PRO A 2 13.746 -7.401 -13.593 1.00 0.00 C ATOM 0 HA PRO A 2 13.738 -4.782 -11.780 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.265 -6.429 -12.466 1.00 0.00 H new ATOM 0 HB3 PRO A 2 11.679 -4.827 -13.044 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.928 -6.946 -14.701 1.00 0.00 H new ATOM 0 HG3 PRO A 2 13.124 -5.666 -14.752 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.335 -8.399 -13.443 1.00 0.00 H new ATOM 0 HD3 PRO A 2 14.573 -7.500 -14.296 1.00 0.00 H new ATOM 27 N ARG A 3 13.006 -4.958 -9.511 1.00 0.00 N ATOM 28 CA ARG A 3 12.663 -5.004 -8.071 1.00 0.00 C ATOM 29 C ARG A 3 11.752 -3.786 -7.764 1.00 0.00 C ATOM 30 O ARG A 3 12.208 -2.636 -7.752 1.00 0.00 O ATOM 31 CB ARG A 3 13.963 -4.981 -7.224 1.00 0.00 C ATOM 32 CG ARG A 3 14.747 -6.316 -7.200 1.00 0.00 C ATOM 33 CD ARG A 3 16.026 -6.307 -6.335 1.00 0.00 C ATOM 34 NE ARG A 3 15.773 -6.188 -4.874 1.00 0.00 N ATOM 35 CZ ARG A 3 15.514 -7.221 -4.046 1.00 0.00 C ATOM 36 NH1 ARG A 3 15.445 -8.492 -4.438 1.00 0.00 N ATOM 37 NH2 ARG A 3 15.313 -6.956 -2.768 1.00 0.00 N ATOM 0 H ARG A 3 13.464 -4.091 -9.791 1.00 0.00 H new ATOM 0 HA ARG A 3 12.131 -5.921 -7.819 1.00 0.00 H new ATOM 0 HB2 ARG A 3 14.617 -4.199 -7.609 1.00 0.00 H new ATOM 0 HB3 ARG A 3 13.708 -4.707 -6.200 1.00 0.00 H new ATOM 0 HG2 ARG A 3 14.085 -7.102 -6.835 1.00 0.00 H new ATOM 0 HG3 ARG A 3 15.020 -6.578 -8.222 1.00 0.00 H new ATOM 0 HD2 ARG A 3 16.584 -7.224 -6.522 1.00 0.00 H new ATOM 0 HD3 ARG A 3 16.659 -5.478 -6.651 1.00 0.00 H new ATOM 0 HE ARG A 3 15.797 -5.253 -4.467 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.592 -8.732 -5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 3 15.245 -9.225 -3.758 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.356 -5.993 -2.434 1.00 0.00 H new ATOM 0 HH22 ARG A 3 15.115 -7.714 -2.115 1.00 0.00 H new ATOM 51 N LEU A 4 10.460 -4.058 -7.511 1.00 0.00 N ATOM 52 CA LEU A 4 9.444 -3.010 -7.253 1.00 0.00 C ATOM 53 C LEU A 4 9.424 -2.600 -5.744 1.00 0.00 C ATOM 54 O LEU A 4 9.308 -3.498 -4.900 1.00 0.00 O ATOM 55 CB LEU A 4 8.041 -3.530 -7.661 1.00 0.00 C ATOM 56 CG LEU A 4 7.808 -3.904 -9.153 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.361 -4.391 -9.316 1.00 0.00 C ATOM 58 CD2 LEU A 4 8.081 -2.755 -10.146 1.00 0.00 C ATOM 0 H LEU A 4 10.086 -5.007 -7.479 1.00 0.00 H new ATOM 0 HA LEU A 4 9.705 -2.133 -7.846 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.823 -4.411 -7.058 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.310 -2.768 -7.389 1.00 0.00 H new ATOM 0 HG LEU A 4 8.528 -4.685 -9.398 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.182 -4.657 -10.358 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.198 -5.265 -8.685 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.675 -3.597 -9.021 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.894 -3.101 -11.163 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.423 -1.916 -9.921 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.119 -2.436 -10.056 1.00 0.00 H new ATOM 70 N PRO A 5 9.449 -1.289 -5.353 1.00 0.00 N ATOM 71 CA PRO A 5 9.160 -0.843 -3.959 1.00 0.00 C ATOM 72 C PRO A 5 7.781 -1.282 -3.373 1.00 0.00 C ATOM 73 O PRO A 5 6.945 -1.845 -4.080 1.00 0.00 O ATOM 74 CB PRO A 5 9.254 0.696 -4.089 1.00 0.00 C ATOM 75 CG PRO A 5 10.162 0.959 -5.286 1.00 0.00 C ATOM 76 CD PRO A 5 9.816 -0.174 -6.247 1.00 0.00 C ATOM 0 HA PRO A 5 9.852 -1.299 -3.251 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.269 1.136 -4.242 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.664 1.140 -3.182 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.969 1.936 -5.730 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.215 0.939 -5.004 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.992 0.098 -6.907 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.663 -0.432 -6.883 1.00 0.00 H new ATOM 84 N GLN A 6 7.547 -0.993 -2.084 1.00 0.00 N ATOM 85 CA GLN A 6 6.197 -1.052 -1.471 1.00 0.00 C ATOM 86 C GLN A 6 5.530 0.348 -1.585 1.00 0.00 C ATOM 87 O GLN A 6 6.158 1.396 -1.387 1.00 0.00 O ATOM 88 CB GLN A 6 6.329 -1.554 -0.011 1.00 0.00 C ATOM 89 CG GLN A 6 5.018 -1.824 0.771 1.00 0.00 C ATOM 90 CD GLN A 6 4.049 -2.894 0.231 1.00 0.00 C ATOM 91 OE1 GLN A 6 2.860 -2.643 0.042 1.00 0.00 O ATOM 92 NE2 GLN A 6 4.511 -4.114 0.013 1.00 0.00 N ATOM 0 H GLN A 6 8.280 -0.712 -1.433 1.00 0.00 H new ATOM 0 HA GLN A 6 5.549 -1.757 -1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.910 -2.476 -0.023 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.909 -0.819 0.547 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.290 -2.106 1.788 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.471 -0.884 0.836 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.497 -4.321 0.170 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.881 -4.847 -0.312 1.00 0.00 H new ATOM 101 N CYS A 7 4.230 0.325 -1.909 1.00 0.00 N ATOM 102 CA CYS A 7 3.426 1.551 -2.157 1.00 0.00 C ATOM 103 C CYS A 7 3.201 2.412 -0.874 1.00 0.00 C ATOM 104 O CYS A 7 3.173 1.899 0.251 1.00 0.00 O ATOM 105 CB CYS A 7 2.064 1.144 -2.764 1.00 0.00 C ATOM 106 SG CYS A 7 2.186 0.492 -4.443 1.00 0.00 S ATOM 0 H CYS A 7 3.697 -0.539 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 7 3.990 2.175 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.601 0.393 -2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.404 2.011 -2.767 1.00 0.00 H new ATOM 111 N GLN A 8 3.032 3.730 -1.083 1.00 0.00 N ATOM 112 CA GLN A 8 2.861 4.728 0.011 1.00 0.00 C ATOM 113 C GLN A 8 1.442 5.375 -0.023 1.00 0.00 C ATOM 114 O GLN A 8 0.721 5.268 0.975 1.00 0.00 O ATOM 115 CB GLN A 8 3.991 5.795 -0.048 1.00 0.00 C ATOM 116 CG GLN A 8 5.403 5.264 0.298 1.00 0.00 C ATOM 117 CD GLN A 8 6.489 6.348 0.216 1.00 0.00 C ATOM 118 OE1 GLN A 8 7.022 6.641 -0.854 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.846 6.965 1.331 1.00 0.00 N ATOM 0 H GLN A 8 3.009 4.143 -2.015 1.00 0.00 H new ATOM 0 HA GLN A 8 2.943 4.209 0.966 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.015 6.224 -1.050 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.744 6.604 0.639 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.391 4.845 1.304 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.656 4.451 -0.383 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.401 6.718 2.215 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.566 7.687 1.306 1.00 0.00 H new ATOM 128 N GLY A 9 1.043 6.046 -1.124 1.00 0.00 N ATOM 129 CA GLY A 9 -0.273 6.714 -1.212 1.00 0.00 C ATOM 130 C GLY A 9 -0.385 7.538 -2.500 1.00 0.00 C ATOM 131 O GLY A 9 0.018 8.705 -2.510 1.00 0.00 O ATOM 0 H GLY A 9 1.613 6.140 -1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.067 5.967 -1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.414 7.363 -0.347 1.00 0.00 H new ATOM 135 N ASP A 10 -0.916 6.922 -3.581 1.00 0.00 N ATOM 136 CA ASP A 10 -0.989 7.521 -4.951 1.00 0.00 C ATOM 137 C ASP A 10 0.448 7.809 -5.497 1.00 0.00 C ATOM 138 O ASP A 10 0.987 8.907 -5.323 1.00 0.00 O ATOM 139 CB ASP A 10 -1.966 8.736 -4.996 1.00 0.00 C ATOM 140 CG ASP A 10 -2.365 9.180 -6.410 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.579 9.901 -7.064 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.468 8.811 -6.871 1.00 0.00 O ATOM 0 H ASP A 10 -1.313 5.984 -3.535 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.427 6.799 -5.640 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.869 8.481 -4.441 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.503 9.578 -4.482 1.00 0.00 H new ATOM 147 N ASP A 11 1.081 6.778 -6.080 1.00 0.00 N ATOM 148 CA ASP A 11 2.564 6.699 -6.163 1.00 0.00 C ATOM 149 C ASP A 11 3.163 7.373 -7.430 1.00 0.00 C ATOM 150 O ASP A 11 2.507 7.532 -8.463 1.00 0.00 O ATOM 151 CB ASP A 11 2.960 5.196 -6.088 1.00 0.00 C ATOM 152 CG ASP A 11 2.868 4.607 -4.673 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.768 4.170 -4.266 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.896 4.595 -3.961 1.00 0.00 O ATOM 0 H ASP A 11 0.598 5.985 -6.502 1.00 0.00 H new ATOM 0 HA ASP A 11 2.983 7.262 -5.329 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.313 4.625 -6.753 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.979 5.078 -6.456 1.00 0.00 H new ATOM 159 N GLN A 12 4.452 7.738 -7.311 1.00 0.00 N ATOM 160 CA GLN A 12 5.275 8.252 -8.444 1.00 0.00 C ATOM 161 C GLN A 12 5.872 7.133 -9.361 1.00 0.00 C ATOM 162 O GLN A 12 5.949 7.358 -10.572 1.00 0.00 O ATOM 163 CB GLN A 12 6.417 9.158 -7.904 1.00 0.00 C ATOM 164 CG GLN A 12 5.954 10.479 -7.245 1.00 0.00 C ATOM 165 CD GLN A 12 7.123 11.337 -6.735 1.00 0.00 C ATOM 166 OE1 GLN A 12 7.619 11.148 -5.625 1.00 0.00 O ATOM 167 NE2 GLN A 12 7.590 12.294 -7.522 1.00 0.00 N ATOM 0 H GLN A 12 4.962 7.688 -6.429 1.00 0.00 H new ATOM 0 HA GLN A 12 4.595 8.827 -9.072 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.996 8.590 -7.175 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.089 9.398 -8.728 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.375 11.055 -7.967 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.288 10.250 -6.413 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.175 12.446 -8.441 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.365 12.879 -7.209 1.00 0.00 H new ATOM 176 N GLU A 13 6.304 5.971 -8.815 1.00 0.00 N ATOM 177 CA GLU A 13 6.787 4.805 -9.613 1.00 0.00 C ATOM 178 C GLU A 13 5.914 3.543 -9.304 1.00 0.00 C ATOM 179 O GLU A 13 5.168 3.476 -8.319 1.00 0.00 O ATOM 180 CB GLU A 13 8.290 4.503 -9.333 1.00 0.00 C ATOM 181 CG GLU A 13 9.335 5.575 -9.728 1.00 0.00 C ATOM 182 CD GLU A 13 9.477 6.763 -8.768 1.00 0.00 C ATOM 183 OE1 GLU A 13 9.777 6.550 -7.572 1.00 0.00 O ATOM 184 OE2 GLU A 13 9.295 7.919 -9.211 1.00 0.00 O ATOM 0 H GLU A 13 6.330 5.810 -7.808 1.00 0.00 H new ATOM 0 HA GLU A 13 6.691 5.059 -10.669 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.398 4.309 -8.266 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.547 3.580 -9.852 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.307 5.090 -9.820 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.076 5.960 -10.714 1.00 0.00 H new ATOM 191 N LYS A 14 6.045 2.516 -10.171 1.00 0.00 N ATOM 192 CA LYS A 14 5.318 1.219 -10.042 1.00 0.00 C ATOM 193 C LYS A 14 5.776 0.447 -8.763 1.00 0.00 C ATOM 194 O LYS A 14 6.976 0.270 -8.529 1.00 0.00 O ATOM 195 CB LYS A 14 5.540 0.391 -11.339 1.00 0.00 C ATOM 196 CG LYS A 14 4.746 -0.936 -11.403 1.00 0.00 C ATOM 197 CD LYS A 14 4.905 -1.684 -12.744 1.00 0.00 C ATOM 198 CE LYS A 14 4.276 -3.091 -12.777 1.00 0.00 C ATOM 199 NZ LYS A 14 2.802 -3.087 -12.709 1.00 0.00 N ATOM 0 H LYS A 14 6.658 2.556 -10.985 1.00 0.00 H new ATOM 0 HA LYS A 14 4.250 1.401 -9.924 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.265 1.005 -12.197 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.603 0.168 -11.434 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.074 -1.586 -10.592 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.689 -0.727 -11.236 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.457 -1.082 -13.535 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.967 -1.771 -12.972 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.587 -3.596 -13.692 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.667 -3.673 -11.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.451 -4.065 -12.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.497 -2.634 -11.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.419 -2.559 -13.519 1.00 0.00 H new ATOM 213 N CYS A 15 4.801 0.033 -7.937 1.00 0.00 N ATOM 214 CA CYS A 15 5.060 -0.523 -6.584 1.00 0.00 C ATOM 215 C CYS A 15 4.004 -1.602 -6.199 1.00 0.00 C ATOM 216 O CYS A 15 2.932 -1.730 -6.800 1.00 0.00 O ATOM 217 CB CYS A 15 5.067 0.653 -5.568 1.00 0.00 C ATOM 218 SG CYS A 15 3.484 1.518 -5.565 1.00 0.00 S ATOM 0 H CYS A 15 3.811 0.071 -8.181 1.00 0.00 H new ATOM 0 HA CYS A 15 6.028 -1.024 -6.573 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.279 0.273 -4.569 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.866 1.351 -5.820 1.00 0.00 H new ATOM 223 N LEU A 16 4.321 -2.355 -5.133 1.00 0.00 N ATOM 224 CA LEU A 16 3.436 -3.397 -4.548 1.00 0.00 C ATOM 225 C LEU A 16 2.276 -2.744 -3.750 1.00 0.00 C ATOM 226 O LEU A 16 2.511 -2.097 -2.725 1.00 0.00 O ATOM 227 CB LEU A 16 4.267 -4.288 -3.578 1.00 0.00 C ATOM 228 CG LEU A 16 5.370 -5.196 -4.184 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.315 -5.687 -3.068 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.772 -6.392 -4.948 1.00 0.00 C ATOM 0 H LEU A 16 5.209 -2.262 -4.641 1.00 0.00 H new ATOM 0 HA LEU A 16 3.020 -3.996 -5.358 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.739 -3.633 -2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.572 -4.926 -3.033 1.00 0.00 H new ATOM 0 HG LEU A 16 5.936 -4.603 -4.903 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.087 -6.324 -3.499 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.781 -4.830 -2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.745 -6.255 -2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.577 -7.002 -5.356 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.170 -6.994 -4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.145 -6.027 -5.762 1.00 0.00 H new ATOM 242 N CYS A 17 1.029 -2.929 -4.216 1.00 0.00 N ATOM 243 CA CYS A 17 -0.177 -2.408 -3.521 1.00 0.00 C ATOM 244 C CYS A 17 -0.706 -3.508 -2.562 1.00 0.00 C ATOM 245 O CYS A 17 -1.513 -4.359 -2.952 1.00 0.00 O ATOM 246 CB CYS A 17 -1.211 -1.948 -4.571 1.00 0.00 C ATOM 247 SG CYS A 17 -2.290 -0.718 -3.832 1.00 0.00 S ATOM 0 H CYS A 17 0.822 -3.438 -5.076 1.00 0.00 H new ATOM 0 HA CYS A 17 0.052 -1.533 -2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.704 -1.530 -5.440 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.795 -2.799 -4.922 1.00 0.00 H new ATOM 252 N ASN A 18 -0.151 -3.514 -1.328 1.00 0.00 N ATOM 253 CA ASN A 18 -0.207 -4.656 -0.369 1.00 0.00 C ATOM 254 C ASN A 18 0.734 -5.801 -0.866 1.00 0.00 C ATOM 255 O ASN A 18 1.891 -5.881 -0.444 1.00 0.00 O ATOM 256 CB ASN A 18 -1.663 -5.054 0.040 1.00 0.00 C ATOM 257 CG ASN A 18 -1.763 -5.987 1.262 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.234 -5.706 2.337 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.458 -7.105 1.135 1.00 0.00 N ATOM 0 H ASN A 18 0.360 -2.712 -0.958 1.00 0.00 H new ATOM 0 HA ASN A 18 0.196 -4.350 0.596 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.227 -4.145 0.248 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.143 -5.540 -0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.557 -7.737 1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.895 -7.335 0.243 1.00 0.00 H new ATOM 266 N LYS A 19 0.228 -6.641 -1.781 1.00 0.00 N ATOM 267 CA LYS A 19 0.995 -7.705 -2.484 1.00 0.00 C ATOM 268 C LYS A 19 0.992 -7.572 -4.046 1.00 0.00 C ATOM 269 O LYS A 19 1.870 -8.162 -4.682 1.00 0.00 O ATOM 270 CB LYS A 19 0.435 -9.105 -2.096 1.00 0.00 C ATOM 271 CG LYS A 19 0.442 -9.431 -0.586 1.00 0.00 C ATOM 272 CD LYS A 19 0.108 -10.903 -0.268 1.00 0.00 C ATOM 273 CE LYS A 19 0.116 -11.254 1.233 1.00 0.00 C ATOM 274 NZ LYS A 19 -1.007 -10.656 1.981 1.00 0.00 N ATOM 0 H LYS A 19 -0.751 -6.606 -2.067 1.00 0.00 H new ATOM 0 HA LYS A 19 2.029 -7.588 -2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.589 -9.181 -2.461 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.016 -9.866 -2.617 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.424 -9.194 -0.177 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.278 -8.787 -0.081 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.876 -11.135 -0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.825 -11.543 -0.781 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.081 -12.338 1.345 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.055 -10.918 1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.943 -10.931 2.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.964 -9.620 1.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.907 -10.996 1.586 1.00 0.00 H new ATOM 288 N ASP A 20 0.019 -6.870 -4.671 1.00 0.00 N ATOM 289 CA ASP A 20 -0.223 -6.927 -6.138 1.00 0.00 C ATOM 290 C ASP A 20 0.421 -5.699 -6.833 1.00 0.00 C ATOM 291 O ASP A 20 0.101 -4.552 -6.506 1.00 0.00 O ATOM 292 CB ASP A 20 -1.752 -6.957 -6.421 1.00 0.00 C ATOM 293 CG ASP A 20 -2.464 -8.249 -5.987 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.468 -9.229 -6.764 1.00 0.00 O ATOM 295 OD2 ASP A 20 -3.015 -8.286 -4.865 1.00 0.00 O ATOM 0 H ASP A 20 -0.621 -6.248 -4.177 1.00 0.00 H new ATOM 0 HA ASP A 20 0.231 -7.835 -6.536 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.218 -6.114 -5.911 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.912 -6.812 -7.489 1.00 0.00 H new ATOM 300 N GLU A 21 1.293 -5.951 -7.830 1.00 0.00 N ATOM 301 CA GLU A 21 2.005 -4.891 -8.593 1.00 0.00 C ATOM 302 C GLU A 21 1.048 -3.931 -9.366 1.00 0.00 C ATOM 303 O GLU A 21 0.129 -4.375 -10.064 1.00 0.00 O ATOM 304 CB GLU A 21 3.058 -5.548 -9.523 1.00 0.00 C ATOM 305 CG GLU A 21 2.564 -6.501 -10.640 1.00 0.00 C ATOM 306 CD GLU A 21 3.719 -7.077 -11.463 1.00 0.00 C ATOM 307 OE1 GLU A 21 4.291 -8.114 -11.060 1.00 0.00 O ATOM 308 OE2 GLU A 21 4.062 -6.495 -12.516 1.00 0.00 O ATOM 0 H GLU A 21 1.528 -6.896 -8.134 1.00 0.00 H new ATOM 0 HA GLU A 21 2.514 -4.248 -7.875 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.627 -4.748 -9.997 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.753 -6.105 -8.895 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.996 -7.317 -10.194 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.883 -5.963 -11.300 1.00 0.00 H new ATOM 315 N CYS A 22 1.252 -2.618 -9.165 1.00 0.00 N ATOM 316 CA CYS A 22 0.245 -1.585 -9.502 1.00 0.00 C ATOM 317 C CYS A 22 0.956 -0.307 -10.038 1.00 0.00 C ATOM 318 O CYS A 22 1.721 0.291 -9.269 1.00 0.00 O ATOM 319 CB CYS A 22 -0.586 -1.258 -8.247 1.00 0.00 C ATOM 320 SG CYS A 22 -2.068 -0.368 -8.726 1.00 0.00 S ATOM 0 H CYS A 22 2.112 -2.240 -8.767 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.420 -1.959 -10.280 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.853 -2.177 -7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.003 -0.658 -7.554 1.00 0.00 H new ATOM 325 N PRO A 23 0.735 0.182 -11.296 1.00 0.00 N ATOM 326 CA PRO A 23 1.396 1.412 -11.803 1.00 0.00 C ATOM 327 C PRO A 23 0.986 2.765 -11.118 1.00 0.00 C ATOM 328 O PRO A 23 -0.063 2.805 -10.465 1.00 0.00 O ATOM 329 CB PRO A 23 1.040 1.416 -13.302 1.00 0.00 C ATOM 330 CG PRO A 23 0.659 -0.021 -13.645 1.00 0.00 C ATOM 331 CD PRO A 23 0.026 -0.556 -12.361 1.00 0.00 C ATOM 0 HA PRO A 23 2.462 1.371 -11.580 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.215 2.098 -13.506 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.885 1.750 -13.903 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.040 -0.059 -14.480 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.532 -0.607 -13.933 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.047 -0.368 -12.334 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.164 -1.633 -12.264 1.00 0.00 H new ATOM 339 N PRO A 24 1.755 3.885 -11.283 1.00 0.00 N ATOM 340 CA PRO A 24 1.460 5.214 -10.681 1.00 0.00 C ATOM 341 C PRO A 24 0.005 5.754 -10.728 1.00 0.00 C ATOM 342 O PRO A 24 -0.666 5.661 -11.761 1.00 0.00 O ATOM 343 CB PRO A 24 2.393 6.128 -11.501 1.00 0.00 C ATOM 344 CG PRO A 24 3.625 5.281 -11.800 1.00 0.00 C ATOM 345 CD PRO A 24 3.123 3.842 -11.833 1.00 0.00 C ATOM 0 HA PRO A 24 1.609 5.161 -9.603 1.00 0.00 H new ATOM 0 HB2 PRO A 24 1.911 6.459 -12.421 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.658 7.024 -10.940 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.075 5.563 -12.752 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.389 5.414 -11.034 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.124 3.450 -12.850 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.764 3.190 -11.239 1.00 0.00 H new ATOM 353 N GLY A 25 -0.464 6.288 -9.585 1.00 0.00 N ATOM 354 CA GLY A 25 -1.874 6.719 -9.433 1.00 0.00 C ATOM 355 C GLY A 25 -2.823 5.660 -8.831 1.00 0.00 C ATOM 356 O GLY A 25 -3.513 5.939 -7.848 1.00 0.00 O ATOM 0 H GLY A 25 0.108 6.433 -8.753 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.900 7.607 -8.802 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.255 7.012 -10.411 1.00 0.00 H new ATOM 360 N GLN A 26 -2.873 4.465 -9.449 1.00 0.00 N ATOM 361 CA GLN A 26 -3.877 3.409 -9.146 1.00 0.00 C ATOM 362 C GLN A 26 -3.855 2.778 -7.718 1.00 0.00 C ATOM 363 O GLN A 26 -4.907 2.279 -7.312 1.00 0.00 O ATOM 364 CB GLN A 26 -3.758 2.285 -10.221 1.00 0.00 C ATOM 365 CG GLN A 26 -4.294 2.609 -11.638 1.00 0.00 C ATOM 366 CD GLN A 26 -3.408 3.517 -12.509 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.595 4.732 -12.568 1.00 0.00 O ATOM 368 NE2 GLN A 26 -2.435 2.959 -13.208 1.00 0.00 N ATOM 0 H GLN A 26 -2.215 4.196 -10.180 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.835 3.929 -9.173 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.707 2.012 -10.311 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.286 1.406 -9.852 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.448 1.670 -12.169 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.271 3.081 -11.535 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.283 1.952 -13.157 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.836 3.536 -13.799 1.00 0.00 H new ATOM 377 N CYS A 27 -2.737 2.777 -6.953 1.00 0.00 N ATOM 378 CA CYS A 27 -2.700 2.136 -5.610 1.00 0.00 C ATOM 379 C CYS A 27 -3.471 2.970 -4.544 1.00 0.00 C ATOM 380 O CYS A 27 -3.032 4.046 -4.123 1.00 0.00 O ATOM 381 CB CYS A 27 -1.244 1.885 -5.182 1.00 0.00 C ATOM 382 SG CYS A 27 -1.231 0.965 -3.628 1.00 0.00 S ATOM 0 H CYS A 27 -1.856 3.207 -7.236 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.210 1.176 -5.682 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.717 1.325 -5.954 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.719 2.833 -5.062 1.00 0.00 H new ATOM 387 N ARG A 28 -4.636 2.436 -4.140 1.00 0.00 N ATOM 388 CA ARG A 28 -5.568 3.090 -3.184 1.00 0.00 C ATOM 389 C ARG A 28 -5.360 2.529 -1.750 1.00 0.00 C ATOM 390 O ARG A 28 -4.951 1.378 -1.567 1.00 0.00 O ATOM 391 CB ARG A 28 -7.038 2.851 -3.635 1.00 0.00 C ATOM 392 CG ARG A 28 -7.439 3.260 -5.069 1.00 0.00 C ATOM 393 CD ARG A 28 -7.133 4.720 -5.451 1.00 0.00 C ATOM 394 NE ARG A 28 -7.524 4.953 -6.859 1.00 0.00 N ATOM 395 CZ ARG A 28 -7.154 6.022 -7.590 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.438 7.038 -7.113 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.527 6.067 -8.855 1.00 0.00 N ATOM 0 H ARG A 28 -4.968 1.529 -4.467 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.362 4.160 -3.173 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.253 1.789 -3.520 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.689 3.385 -2.943 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.927 2.604 -5.772 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.508 3.087 -5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.675 5.400 -4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.071 4.927 -5.318 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.116 4.254 -7.308 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.136 7.036 -6.139 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.191 7.818 -7.722 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.079 5.306 -9.251 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.263 6.863 -9.436 1.00 0.00 H new ATOM 411 N PHE A 29 -5.640 3.366 -0.735 1.00 0.00 N ATOM 412 CA PHE A 29 -5.349 3.042 0.689 1.00 0.00 C ATOM 413 C PHE A 29 -6.665 3.231 1.514 1.00 0.00 C ATOM 414 O PHE A 29 -6.869 4.324 2.055 1.00 0.00 O ATOM 415 CB PHE A 29 -4.150 3.906 1.197 1.00 0.00 C ATOM 416 CG PHE A 29 -2.761 3.376 0.785 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.290 3.539 -0.524 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.981 2.668 1.706 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.087 2.961 -0.917 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.771 2.101 1.315 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.336 2.234 0.001 1.00 0.00 C ATOM 0 H PHE A 29 -6.071 4.281 -0.868 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.036 2.005 0.810 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.264 4.922 0.819 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.195 3.964 2.285 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.864 4.117 -1.233 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.319 2.561 2.726 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.737 3.076 -1.932 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.171 1.559 2.031 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.589 1.771 -0.308 1.00 0.00 H new ATOM 431 N PRO A 30 -7.571 2.213 1.665 1.00 0.00 N ATOM 432 CA PRO A 30 -8.808 2.338 2.481 1.00 0.00 C ATOM 433 C PRO A 30 -8.558 2.235 4.020 1.00 0.00 C ATOM 434 O PRO A 30 -7.584 1.633 4.488 1.00 0.00 O ATOM 435 CB PRO A 30 -9.677 1.195 1.921 1.00 0.00 C ATOM 436 CG PRO A 30 -8.679 0.126 1.476 1.00 0.00 C ATOM 437 CD PRO A 30 -7.497 0.929 0.938 1.00 0.00 C ATOM 0 HA PRO A 30 -9.278 3.318 2.401 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.358 0.809 2.679 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.289 1.536 1.086 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.382 -0.514 2.307 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.103 -0.523 0.710 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.552 0.420 1.124 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.573 1.076 -0.139 1.00 0.00 H new ATOM 445 N ARG A 31 -9.466 2.856 4.787 1.00 0.00 N ATOM 446 CA ARG A 31 -9.267 3.137 6.234 1.00 0.00 C ATOM 447 C ARG A 31 -9.646 1.930 7.156 1.00 0.00 C ATOM 448 O ARG A 31 -10.222 0.923 6.723 1.00 0.00 O ATOM 449 CB ARG A 31 -10.087 4.425 6.572 1.00 0.00 C ATOM 450 CG ARG A 31 -9.459 5.793 6.187 1.00 0.00 C ATOM 451 CD ARG A 31 -9.232 6.113 4.693 1.00 0.00 C ATOM 452 NE ARG A 31 -10.487 6.105 3.900 1.00 0.00 N ATOM 453 CZ ARG A 31 -10.541 6.200 2.557 1.00 0.00 C ATOM 454 NH1 ARG A 31 -9.472 6.347 1.776 1.00 0.00 N ATOM 455 NH2 ARG A 31 -11.726 6.144 1.979 1.00 0.00 N ATOM 0 H ARG A 31 -10.364 3.182 4.430 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.207 3.298 6.431 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.055 4.348 6.077 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.277 4.432 7.645 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.095 6.576 6.599 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.495 5.867 6.691 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.759 7.091 4.605 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.539 5.385 4.273 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.369 6.022 4.406 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.541 6.394 2.190 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.585 6.413 0.764 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.566 6.032 2.547 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.802 6.213 0.964 1.00 0.00 H new ATOM 469 N GLY A 32 -9.285 2.052 8.450 1.00 0.00 N ATOM 470 CA GLY A 32 -9.734 1.117 9.508 1.00 0.00 C ATOM 471 C GLY A 32 -8.960 -0.212 9.517 1.00 0.00 C ATOM 472 O GLY A 32 -7.767 -0.236 9.832 1.00 0.00 O ATOM 0 H GLY A 32 -8.677 2.796 8.792 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.624 1.599 10.479 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.796 0.910 9.373 1.00 0.00 H new ATOM 476 N ASP A 33 -9.660 -1.296 9.144 1.00 0.00 N ATOM 477 CA ASP A 33 -9.019 -2.603 8.842 1.00 0.00 C ATOM 478 C ASP A 33 -9.418 -3.021 7.393 1.00 0.00 C ATOM 479 O ASP A 33 -10.193 -3.961 7.185 1.00 0.00 O ATOM 480 CB ASP A 33 -9.409 -3.615 9.958 1.00 0.00 C ATOM 481 CG ASP A 33 -8.642 -4.945 9.907 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.483 -4.993 10.375 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.196 -5.944 9.397 1.00 0.00 O ATOM 0 H ASP A 33 -10.675 -1.301 9.042 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.930 -2.558 8.852 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.240 -3.149 10.929 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.477 -3.823 9.886 1.00 0.00 H new ATOM 488 N ALA A 34 -8.851 -2.312 6.396 1.00 0.00 N ATOM 489 CA ALA A 34 -9.022 -2.629 4.960 1.00 0.00 C ATOM 490 C ALA A 34 -7.649 -2.451 4.260 1.00 0.00 C ATOM 491 O ALA A 34 -6.966 -1.430 4.408 1.00 0.00 O ATOM 492 CB ALA A 34 -10.094 -1.717 4.342 1.00 0.00 C ATOM 0 H ALA A 34 -8.258 -1.499 6.563 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.360 -3.657 4.830 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.212 -1.958 3.286 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.042 -1.869 4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.789 -0.676 4.444 1.00 0.00 H new ATOM 498 N ASP A 35 -7.262 -3.481 3.493 1.00 0.00 N ATOM 499 CA ASP A 35 -5.900 -3.590 2.898 1.00 0.00 C ATOM 500 C ASP A 35 -5.757 -2.780 1.560 1.00 0.00 C ATOM 501 O ASP A 35 -6.736 -2.713 0.805 1.00 0.00 O ATOM 502 CB ASP A 35 -5.537 -5.077 2.632 1.00 0.00 C ATOM 503 CG ASP A 35 -5.288 -5.921 3.891 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.133 -5.963 4.371 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.245 -6.542 4.402 1.00 0.00 O ATOM 0 H ASP A 35 -7.873 -4.264 3.262 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.212 -3.160 3.626 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.344 -5.535 2.060 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.644 -5.111 2.008 1.00 0.00 H new ATOM 510 N PRO A 36 -4.565 -2.210 1.191 1.00 0.00 N ATOM 511 CA PRO A 36 -4.361 -1.493 -0.098 1.00 0.00 C ATOM 512 C PRO A 36 -4.638 -2.320 -1.388 1.00 0.00 C ATOM 513 O PRO A 36 -4.136 -3.439 -1.538 1.00 0.00 O ATOM 514 CB PRO A 36 -2.893 -1.033 -0.026 1.00 0.00 C ATOM 515 CG PRO A 36 -2.570 -0.968 1.464 1.00 0.00 C ATOM 516 CD PRO A 36 -3.404 -2.080 2.094 1.00 0.00 C ATOM 0 HA PRO A 36 -5.085 -0.684 -0.193 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.235 -1.732 -0.542 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.761 -0.061 -0.501 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.506 -1.121 1.645 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.828 0.005 1.882 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.843 -3.012 2.159 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.713 -1.822 3.107 1.00 0.00 H new ATOM 524 N TYR A 37 -5.455 -1.749 -2.289 1.00 0.00 N ATOM 525 CA TYR A 37 -5.902 -2.426 -3.539 1.00 0.00 C ATOM 526 C TYR A 37 -5.465 -1.613 -4.791 1.00 0.00 C ATOM 527 O TYR A 37 -5.486 -0.378 -4.792 1.00 0.00 O ATOM 528 CB TYR A 37 -7.442 -2.678 -3.505 1.00 0.00 C ATOM 529 CG TYR A 37 -8.383 -1.453 -3.522 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.784 -0.886 -4.737 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.814 -0.877 -2.323 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.589 0.249 -4.752 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.629 0.253 -2.338 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.018 0.815 -3.553 1.00 0.00 C ATOM 535 OH TYR A 37 -10.788 1.948 -3.569 1.00 0.00 O ATOM 0 H TYR A 37 -5.829 -0.806 -2.180 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.417 -3.400 -3.606 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.696 -3.305 -4.360 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.665 -3.257 -2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.467 -1.332 -5.668 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.514 -1.310 -1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.881 0.691 -5.693 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.959 0.693 -1.409 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.002 2.211 -2.650 1.00 0.00 H new ATOM 545 N CYS A 38 -5.150 -2.329 -5.884 1.00 0.00 N ATOM 546 CA CYS A 38 -4.884 -1.702 -7.203 1.00 0.00 C ATOM 547 C CYS A 38 -6.214 -1.420 -7.958 1.00 0.00 C ATOM 548 O CYS A 38 -7.087 -2.292 -8.055 1.00 0.00 O ATOM 549 CB CYS A 38 -3.967 -2.632 -8.017 1.00 0.00 C ATOM 550 SG CYS A 38 -3.329 -1.736 -9.440 1.00 0.00 S ATOM 0 H CYS A 38 -5.072 -3.346 -5.886 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.386 -0.743 -7.060 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.144 -2.986 -7.396 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.520 -3.512 -8.345 1.00 0.00 H new ATOM 555 N GLU A 39 -6.355 -0.192 -8.489 1.00 0.00 N ATOM 556 CA GLU A 39 -7.604 0.269 -9.149 1.00 0.00 C ATOM 557 C GLU A 39 -7.652 -0.221 -10.617 1.00 0.00 C ATOM 558 O GLU A 39 -6.796 0.184 -11.438 1.00 0.00 O ATOM 559 CB GLU A 39 -7.696 1.816 -9.037 1.00 0.00 C ATOM 560 CG GLU A 39 -9.063 2.445 -9.390 1.00 0.00 C ATOM 561 CD GLU A 39 -10.137 2.228 -8.318 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.210 3.036 -7.365 1.00 0.00 O ATOM 563 OE2 GLU A 39 -10.907 1.248 -8.420 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.556 -1.019 -10.947 1.00 0.00 O ATOM 0 H GLU A 39 -5.615 0.510 -8.476 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.473 -0.158 -8.649 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.441 2.102 -8.017 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.939 2.252 -9.689 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.931 3.515 -9.547 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.413 2.025 -10.333 1.00 0.00 H new TER 571 GLU A 39