USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 3 LYS NZ :NH3+ -168:sc=-0.00588 (180deg=-0.138) USER MOD Single : A 5 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0451) USER MOD Single : A 8 LYS NZ :NH3+ -173:sc=-0.00228 (180deg=-0.0899) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= -0.0287 (180deg=-0.243) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.431 USER MOD Single : A 26 HIS : no HE2:sc= -0.472 K(o=-0.47,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -3.580 7.091 -0.177 1.00 0.00 N ATOM 30 CA LYS A 3 -2.836 6.325 -1.153 1.00 0.00 C ATOM 31 C LYS A 3 -2.474 4.970 -0.600 1.00 0.00 C ATOM 32 O LYS A 3 -2.431 3.993 -1.330 1.00 0.00 O ATOM 33 CB LYS A 3 -1.571 7.058 -1.585 1.00 0.00 C ATOM 34 CG LYS A 3 -1.802 8.325 -2.389 1.00 0.00 C ATOM 35 CD LYS A 3 -0.483 9.036 -2.648 1.00 0.00 C ATOM 36 CE LYS A 3 -0.644 10.243 -3.554 1.00 0.00 C ATOM 37 NZ LYS A 3 -1.037 9.855 -4.922 1.00 0.00 N ATOM 0 HA LYS A 3 -3.476 6.197 -2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.995 7.311 -0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.960 6.377 -2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.282 8.080 -3.336 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.480 8.987 -1.850 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.052 9.353 -1.698 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.221 8.337 -3.100 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.396 10.913 -3.136 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.293 10.798 -3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.940 10.673 -5.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.423 9.085 -5.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.026 9.533 -4.921 1.00 0.00 H new ATOM 51 N CYS A 4 -2.286 4.908 0.695 1.00 0.00 N ATOM 52 CA CYS A 4 -1.837 3.696 1.354 1.00 0.00 C ATOM 53 C CYS A 4 -2.882 2.588 1.226 1.00 0.00 C ATOM 54 O CYS A 4 -2.600 1.498 0.715 1.00 0.00 O ATOM 55 CB CYS A 4 -1.527 3.983 2.837 1.00 0.00 C ATOM 56 SG CYS A 4 -0.873 2.556 3.768 1.00 0.00 S ATOM 0 H CYS A 4 -2.439 5.694 1.327 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.924 3.354 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.805 4.798 2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.438 4.331 3.324 1.00 0.00 H new ATOM 61 N LYS A 5 -4.101 2.895 1.617 1.00 0.00 N ATOM 62 CA LYS A 5 -5.182 1.925 1.616 1.00 0.00 C ATOM 63 C LYS A 5 -5.638 1.600 0.198 1.00 0.00 C ATOM 64 O LYS A 5 -6.142 0.498 -0.067 1.00 0.00 O ATOM 65 CB LYS A 5 -6.349 2.425 2.477 1.00 0.00 C ATOM 66 CG LYS A 5 -5.942 2.749 3.913 1.00 0.00 C ATOM 67 CD LYS A 5 -5.470 1.513 4.670 1.00 0.00 C ATOM 68 CE LYS A 5 -4.789 1.888 5.981 1.00 0.00 C ATOM 69 NZ LYS A 5 -5.643 2.715 6.858 1.00 0.00 N ATOM 0 H LYS A 5 -4.373 3.822 1.945 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.808 0.999 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.775 3.317 2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.133 1.668 2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.146 3.494 3.904 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.788 3.193 4.437 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.321 0.863 4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.777 0.946 4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.507 0.978 6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.868 2.429 5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.193 2.811 7.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.767 3.657 6.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.572 2.260 6.968 1.00 0.00 H new ATOM 83 N GLU A 6 -5.446 2.535 -0.710 1.00 0.00 N ATOM 84 CA GLU A 6 -5.799 2.323 -2.086 1.00 0.00 C ATOM 85 C GLU A 6 -4.794 1.382 -2.745 1.00 0.00 C ATOM 86 O GLU A 6 -5.176 0.388 -3.374 1.00 0.00 O ATOM 87 CB GLU A 6 -5.893 3.655 -2.827 1.00 0.00 C ATOM 88 CG GLU A 6 -6.224 3.513 -4.294 1.00 0.00 C ATOM 89 CD GLU A 6 -6.463 4.832 -4.966 1.00 0.00 C ATOM 90 OE1 GLU A 6 -7.641 5.148 -5.290 1.00 0.00 O ATOM 91 OE2 GLU A 6 -5.501 5.594 -5.157 1.00 0.00 O ATOM 0 H GLU A 6 -5.045 3.452 -0.511 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.781 1.853 -2.134 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.654 4.273 -2.350 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.945 4.184 -2.727 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.407 2.997 -4.798 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.111 2.889 -4.403 1.00 0.00 H new ATOM 98 N LEU A 7 -3.510 1.654 -2.551 1.00 0.00 N ATOM 99 CA LEU A 7 -2.466 0.818 -3.124 1.00 0.00 C ATOM 100 C LEU A 7 -2.487 -0.568 -2.508 1.00 0.00 C ATOM 101 O LEU A 7 -2.228 -1.550 -3.187 1.00 0.00 O ATOM 102 CB LEU A 7 -1.074 1.444 -2.974 1.00 0.00 C ATOM 103 CG LEU A 7 -0.857 2.808 -3.639 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.580 3.252 -3.485 1.00 0.00 C ATOM 105 CD2 LEU A 7 -1.253 2.777 -5.102 1.00 0.00 C ATOM 0 H LEU A 7 -3.169 2.444 -2.003 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.675 0.736 -4.191 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.860 1.546 -1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.342 0.747 -3.381 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.499 3.531 -3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.714 4.222 -3.963 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.824 3.333 -2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.239 2.522 -3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.087 3.759 -5.545 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.650 2.036 -5.627 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.307 2.514 -5.188 1.00 0.00 H new ATOM 117 N LYS A 8 -2.844 -0.641 -1.234 1.00 0.00 N ATOM 118 CA LYS A 8 -2.929 -1.911 -0.524 1.00 0.00 C ATOM 119 C LYS A 8 -4.061 -2.776 -1.103 1.00 0.00 C ATOM 120 O LYS A 8 -4.043 -4.000 -0.996 1.00 0.00 O ATOM 121 CB LYS A 8 -3.136 -1.670 0.978 1.00 0.00 C ATOM 122 CG LYS A 8 -2.922 -2.903 1.834 1.00 0.00 C ATOM 123 CD LYS A 8 -3.123 -2.611 3.309 1.00 0.00 C ATOM 124 CE LYS A 8 -2.767 -3.818 4.171 1.00 0.00 C ATOM 125 NZ LYS A 8 -3.578 -5.011 3.845 1.00 0.00 N ATOM 0 H LYS A 8 -3.082 0.172 -0.666 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.990 -2.449 -0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.452 -0.888 1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.148 -1.298 1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.613 -3.686 1.522 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.914 -3.285 1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.507 -1.760 3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.161 -2.329 3.487 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.711 -4.054 4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.908 -3.564 5.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.381 -5.764 4.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.588 -4.765 3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.336 -5.345 2.890 1.00 0.00 H new ATOM 139 N LYS A 9 -5.029 -2.131 -1.725 1.00 0.00 N ATOM 140 CA LYS A 9 -6.123 -2.837 -2.358 1.00 0.00 C ATOM 141 C LYS A 9 -5.740 -3.197 -3.796 1.00 0.00 C ATOM 142 O LYS A 9 -6.159 -4.235 -4.329 1.00 0.00 O ATOM 143 CB LYS A 9 -7.391 -1.985 -2.322 1.00 0.00 C ATOM 144 CG LYS A 9 -8.607 -2.646 -2.937 1.00 0.00 C ATOM 145 CD LYS A 9 -9.835 -1.788 -2.757 1.00 0.00 C ATOM 146 CE LYS A 9 -11.043 -2.401 -3.427 1.00 0.00 C ATOM 147 NZ LYS A 9 -10.890 -2.472 -4.894 1.00 0.00 N ATOM 0 H LYS A 9 -5.079 -1.115 -1.805 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.323 -3.760 -1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.615 -1.733 -1.286 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.199 -1.048 -2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.433 -2.821 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.768 -3.620 -2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.035 -1.656 -1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.651 -0.797 -3.172 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.206 -3.403 -3.031 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.929 -1.814 -3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.816 -2.655 -5.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.512 -1.570 -5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.234 -3.241 -5.138 1.00 0.00 H new ATOM 161 N ARG A 10 -4.946 -2.330 -4.418 1.00 0.00 N ATOM 162 CA ARG A 10 -4.442 -2.565 -5.770 1.00 0.00 C ATOM 163 C ARG A 10 -3.445 -3.715 -5.791 1.00 0.00 C ATOM 164 O ARG A 10 -3.296 -4.404 -6.795 1.00 0.00 O ATOM 165 CB ARG A 10 -3.805 -1.307 -6.360 1.00 0.00 C ATOM 166 CG ARG A 10 -4.784 -0.180 -6.597 1.00 0.00 C ATOM 167 CD ARG A 10 -4.115 1.011 -7.250 1.00 0.00 C ATOM 168 NE ARG A 10 -5.077 2.079 -7.540 1.00 0.00 N ATOM 169 CZ ARG A 10 -4.785 3.264 -8.100 1.00 0.00 C ATOM 170 NH1 ARG A 10 -3.527 3.573 -8.418 1.00 0.00 N ATOM 171 NH2 ARG A 10 -5.759 4.131 -8.341 1.00 0.00 N ATOM 0 H ARG A 10 -4.635 -1.451 -4.004 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.298 -2.834 -6.388 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.021 -0.959 -5.688 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.325 -1.563 -7.304 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.599 -0.532 -7.229 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.225 0.125 -5.648 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.332 1.394 -6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.631 0.696 -8.174 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.052 1.907 -7.295 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.777 2.907 -8.236 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.315 4.476 -8.843 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.722 3.896 -8.101 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.545 5.033 -8.766 1.00 0.00 H new ATOM 185 N TYR A 11 -2.763 -3.910 -4.692 1.00 0.00 N ATOM 186 CA TYR A 11 -1.833 -5.011 -4.555 1.00 0.00 C ATOM 187 C TYR A 11 -2.290 -5.896 -3.394 1.00 0.00 C ATOM 188 O TYR A 11 -1.772 -5.789 -2.283 1.00 0.00 O ATOM 189 CB TYR A 11 -0.395 -4.489 -4.327 1.00 0.00 C ATOM 190 CG TYR A 11 0.108 -3.573 -5.434 1.00 0.00 C ATOM 191 CD1 TYR A 11 -0.135 -2.204 -5.392 1.00 0.00 C ATOM 192 CD2 TYR A 11 0.800 -4.078 -6.524 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.291 -1.370 -6.398 1.00 0.00 C ATOM 194 CE2 TYR A 11 1.238 -3.248 -7.536 1.00 0.00 C ATOM 195 CZ TYR A 11 0.979 -1.896 -7.469 1.00 0.00 C ATOM 196 OH TYR A 11 1.401 -1.072 -8.479 1.00 0.00 O ATOM 0 H TYR A 11 -2.833 -3.315 -3.867 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.820 -5.598 -5.473 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.359 -3.952 -3.379 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.280 -5.340 -4.237 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.670 -1.788 -4.551 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.000 -5.138 -6.582 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.088 -0.310 -6.349 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.781 -3.656 -8.376 1.00 0.00 H new ATOM 0 HH TYR A 11 1.871 -1.600 -9.157 1.00 0.00 H new ATOM 206 N PRO A 12 -3.307 -6.761 -3.626 1.00 0.00 N ATOM 207 CA PRO A 12 -3.913 -7.556 -2.563 1.00 0.00 C ATOM 208 C PRO A 12 -3.023 -8.691 -2.062 1.00 0.00 C ATOM 209 O PRO A 12 -3.064 -9.051 -0.889 1.00 0.00 O ATOM 210 CB PRO A 12 -5.199 -8.101 -3.193 1.00 0.00 C ATOM 211 CG PRO A 12 -4.946 -8.112 -4.660 1.00 0.00 C ATOM 212 CD PRO A 12 -3.946 -7.019 -4.940 1.00 0.00 C ATOM 0 HA PRO A 12 -4.087 -6.949 -1.674 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.423 -9.102 -2.825 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.055 -7.472 -2.946 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.559 -9.080 -4.978 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.870 -7.941 -5.213 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.213 -7.331 -5.684 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.433 -6.124 -5.328 1.00 0.00 H new ATOM 220 N ASN A 13 -2.197 -9.227 -2.929 1.00 0.00 N ATOM 221 CA ASN A 13 -1.331 -10.334 -2.551 1.00 0.00 C ATOM 222 C ASN A 13 0.069 -9.857 -2.304 1.00 0.00 C ATOM 223 O ASN A 13 1.017 -10.636 -2.323 1.00 0.00 O ATOM 224 CB ASN A 13 -1.327 -11.445 -3.595 1.00 0.00 C ATOM 225 CG ASN A 13 -2.624 -12.201 -3.675 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.515 -11.856 -4.458 1.00 0.00 O ATOM 227 ND2 ASN A 13 -2.747 -13.237 -2.883 1.00 0.00 N ATOM 0 H ASN A 13 -2.101 -8.921 -3.897 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.735 -10.748 -1.627 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.107 -11.014 -4.571 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.522 -12.144 -3.367 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.603 -13.792 -2.899 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.987 -13.489 -2.251 1.00 0.00 H new ATOM 234 N CYS A 14 0.205 -8.593 -2.068 1.00 0.00 N ATOM 235 CA CYS A 14 1.479 -8.037 -1.759 1.00 0.00 C ATOM 236 C CYS A 14 1.344 -7.175 -0.533 1.00 0.00 C ATOM 237 O CYS A 14 0.243 -6.764 -0.169 1.00 0.00 O ATOM 238 CB CYS A 14 2.040 -7.222 -2.927 1.00 0.00 C ATOM 239 SG CYS A 14 2.264 -8.152 -4.493 1.00 0.00 S ATOM 0 H CYS A 14 -0.561 -7.920 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 14 2.181 -8.849 -1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.373 -6.380 -3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.002 -6.806 -2.629 1.00 0.00 H new ATOM 244 N GLU A 15 2.435 -6.929 0.101 1.00 0.00 N ATOM 245 CA GLU A 15 2.501 -6.128 1.285 1.00 0.00 C ATOM 246 C GLU A 15 2.762 -4.705 0.888 1.00 0.00 C ATOM 247 O GLU A 15 3.877 -4.375 0.479 1.00 0.00 O ATOM 248 CB GLU A 15 3.671 -6.564 2.159 1.00 0.00 C ATOM 249 CG GLU A 15 3.647 -7.987 2.646 1.00 0.00 C ATOM 250 CD GLU A 15 4.946 -8.351 3.314 1.00 0.00 C ATOM 251 OE1 GLU A 15 5.290 -7.747 4.351 1.00 0.00 O ATOM 252 OE2 GLU A 15 5.648 -9.253 2.820 1.00 0.00 O ATOM 0 H GLU A 15 3.342 -7.290 -0.196 1.00 0.00 H new ATOM 0 HA GLU A 15 1.562 -6.236 1.829 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.593 -6.410 1.598 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.713 -5.906 3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.823 -8.121 3.347 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.464 -8.659 1.807 1.00 0.00 H new ATOM 259 N VAL A 16 1.768 -3.882 0.928 1.00 0.00 N ATOM 260 CA VAL A 16 2.002 -2.488 0.722 1.00 0.00 C ATOM 261 C VAL A 16 2.352 -1.901 2.068 1.00 0.00 C ATOM 262 O VAL A 16 1.496 -1.709 2.932 1.00 0.00 O ATOM 263 CB VAL A 16 0.797 -1.761 0.075 1.00 0.00 C ATOM 264 CG1 VAL A 16 1.087 -0.271 -0.098 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.491 -2.391 -1.274 1.00 0.00 C ATOM 0 H VAL A 16 0.797 -4.143 1.099 1.00 0.00 H new ATOM 0 HA VAL A 16 2.818 -2.353 0.012 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.067 -1.864 0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.226 0.217 -0.554 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.284 0.177 0.876 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.959 -0.142 -0.739 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.357 -1.880 -1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.362 -2.301 -1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.249 -3.445 -1.137 1.00 0.00 H new ATOM 275 N ARG A 17 3.613 -1.729 2.275 1.00 0.00 N ATOM 276 CA ARG A 17 4.125 -1.266 3.517 1.00 0.00 C ATOM 277 C ARG A 17 4.393 0.207 3.398 1.00 0.00 C ATOM 278 O ARG A 17 5.373 0.642 2.781 1.00 0.00 O ATOM 279 CB ARG A 17 5.378 -2.072 3.903 1.00 0.00 C ATOM 280 CG ARG A 17 5.118 -3.582 3.889 1.00 0.00 C ATOM 281 CD ARG A 17 6.307 -4.406 4.345 1.00 0.00 C ATOM 282 NE ARG A 17 6.637 -4.170 5.754 1.00 0.00 N ATOM 283 CZ ARG A 17 6.521 -5.075 6.738 1.00 0.00 C ATOM 284 NH1 ARG A 17 6.038 -6.298 6.496 1.00 0.00 N ATOM 285 NH2 ARG A 17 6.899 -4.760 7.970 1.00 0.00 N ATOM 0 H ARG A 17 4.329 -1.910 1.572 1.00 0.00 H new ATOM 0 HA ARG A 17 3.403 -1.416 4.319 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.187 -1.837 3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.711 -1.771 4.896 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.266 -3.802 4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.842 -3.886 2.879 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.092 -5.464 4.196 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.172 -4.166 3.726 1.00 0.00 H new ATOM 0 HE ARG A 17 6.982 -3.244 6.006 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.751 -6.555 5.552 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.957 -6.974 7.256 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.276 -3.833 8.166 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.812 -5.445 8.721 1.00 0.00 H new ATOM 299 N CYS A 18 3.478 0.967 3.907 1.00 0.00 N ATOM 300 CA CYS A 18 3.534 2.395 3.815 1.00 0.00 C ATOM 301 C CYS A 18 4.442 2.960 4.881 1.00 0.00 C ATOM 302 O CYS A 18 4.244 2.712 6.071 1.00 0.00 O ATOM 303 CB CYS A 18 2.130 2.967 3.966 1.00 0.00 C ATOM 304 SG CYS A 18 0.905 2.186 2.864 1.00 0.00 S ATOM 0 H CYS A 18 2.661 0.613 4.404 1.00 0.00 H new ATOM 0 HA CYS A 18 3.937 2.672 2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.806 2.846 5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.159 4.038 3.764 1.00 0.00 H new ATOM 309 N ASP A 19 5.446 3.665 4.449 1.00 0.00 N ATOM 310 CA ASP A 19 6.367 4.363 5.317 1.00 0.00 C ATOM 311 C ASP A 19 6.226 5.845 5.009 1.00 0.00 C ATOM 312 O ASP A 19 6.902 6.366 4.131 1.00 0.00 O ATOM 313 CB ASP A 19 7.819 3.895 5.074 1.00 0.00 C ATOM 314 CG ASP A 19 8.844 4.581 5.960 1.00 0.00 C ATOM 315 OD1 ASP A 19 9.586 5.467 5.474 1.00 0.00 O ATOM 316 OD2 ASP A 19 8.960 4.216 7.155 1.00 0.00 O ATOM 0 H ASP A 19 5.658 3.778 3.458 1.00 0.00 H new ATOM 0 HA ASP A 19 6.138 4.157 6.363 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.875 2.819 5.237 1.00 0.00 H new ATOM 0 HB3 ASP A 19 8.078 4.074 4.030 1.00 0.00 H new ATOM 335 N PRO A 21 5.146 8.897 3.138 1.00 0.00 N ATOM 336 CA PRO A 21 4.798 9.088 1.742 1.00 0.00 C ATOM 337 C PRO A 21 5.483 8.046 0.851 1.00 0.00 C ATOM 338 O PRO A 21 5.427 8.121 -0.375 1.00 0.00 O ATOM 339 CB PRO A 21 5.359 10.474 1.454 1.00 0.00 C ATOM 340 CG PRO A 21 6.577 10.571 2.310 1.00 0.00 C ATOM 341 CD PRO A 21 6.320 9.714 3.527 1.00 0.00 C ATOM 0 HA PRO A 21 3.730 8.988 1.548 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.606 10.591 0.399 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.638 11.253 1.701 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.458 10.223 1.771 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.767 11.605 2.598 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.181 9.090 3.767 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.112 10.321 4.408 1.00 0.00 H new ATOM 349 N ARG A 22 6.140 7.093 1.473 1.00 0.00 N ATOM 350 CA ARG A 22 6.855 6.068 0.744 1.00 0.00 C ATOM 351 C ARG A 22 6.058 4.784 0.798 1.00 0.00 C ATOM 352 O ARG A 22 5.710 4.310 1.874 1.00 0.00 O ATOM 353 CB ARG A 22 8.239 5.861 1.354 1.00 0.00 C ATOM 354 CG ARG A 22 9.071 7.130 1.427 1.00 0.00 C ATOM 355 CD ARG A 22 10.390 6.870 2.112 1.00 0.00 C ATOM 356 NE ARG A 22 11.214 8.077 2.225 1.00 0.00 N ATOM 357 CZ ARG A 22 12.448 8.106 2.747 1.00 0.00 C ATOM 358 NH1 ARG A 22 12.975 6.998 3.273 1.00 0.00 N ATOM 359 NH2 ARG A 22 13.142 9.245 2.769 1.00 0.00 N ATOM 0 H ARG A 22 6.194 7.006 2.488 1.00 0.00 H new ATOM 0 HA ARG A 22 6.982 6.373 -0.295 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.126 5.453 2.358 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.778 5.117 0.767 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.248 7.512 0.422 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.521 7.900 1.968 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.205 6.466 3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.940 6.110 1.557 1.00 0.00 H new ATOM 0 HE ARG A 22 10.822 8.954 1.883 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.439 6.130 3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.914 7.019 3.671 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.734 10.098 2.388 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.081 9.263 3.167 1.00 0.00 H new ATOM 373 N TYR A 23 5.743 4.238 -0.334 1.00 0.00 N ATOM 374 CA TYR A 23 4.944 3.041 -0.377 1.00 0.00 C ATOM 375 C TYR A 23 5.783 1.910 -0.902 1.00 0.00 C ATOM 376 O TYR A 23 6.163 1.893 -2.074 1.00 0.00 O ATOM 377 CB TYR A 23 3.704 3.263 -1.254 1.00 0.00 C ATOM 378 CG TYR A 23 2.965 4.533 -0.898 1.00 0.00 C ATOM 379 CD1 TYR A 23 3.130 5.679 -1.661 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.143 4.601 0.217 1.00 0.00 C ATOM 381 CE1 TYR A 23 2.508 6.852 -1.326 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.507 5.775 0.554 1.00 0.00 C ATOM 383 CZ TYR A 23 1.698 6.899 -0.221 1.00 0.00 C ATOM 384 OH TYR A 23 1.086 8.076 0.114 1.00 0.00 O ATOM 0 H TYR A 23 6.025 4.598 -1.246 1.00 0.00 H new ATOM 0 HA TYR A 23 4.600 2.789 0.626 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.005 3.303 -2.301 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.031 2.412 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.761 5.646 -2.537 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.000 3.722 0.829 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.655 7.736 -1.929 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.863 5.815 1.420 1.00 0.00 H new ATOM 0 HH TYR A 23 0.545 7.945 0.921 1.00 0.00 H new ATOM 394 N GLU A 24 6.105 1.004 -0.034 1.00 0.00 N ATOM 395 CA GLU A 24 6.924 -0.120 -0.371 1.00 0.00 C ATOM 396 C GLU A 24 6.078 -1.341 -0.575 1.00 0.00 C ATOM 397 O GLU A 24 5.495 -1.862 0.367 1.00 0.00 O ATOM 398 CB GLU A 24 7.948 -0.352 0.726 1.00 0.00 C ATOM 399 CG GLU A 24 9.030 0.699 0.766 1.00 0.00 C ATOM 400 CD GLU A 24 9.929 0.600 -0.434 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.929 -0.130 -0.360 1.00 0.00 O ATOM 402 OE2 GLU A 24 9.640 1.218 -1.488 1.00 0.00 O ATOM 0 H GLU A 24 5.804 1.023 0.940 1.00 0.00 H new ATOM 0 HA GLU A 24 7.449 0.086 -1.304 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.439 -0.376 1.689 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.407 -1.330 0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.577 1.690 0.803 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.619 0.583 1.676 1.00 0.00 H new ATOM 409 N VAL A 25 5.992 -1.788 -1.785 1.00 0.00 N ATOM 410 CA VAL A 25 5.203 -2.946 -2.079 1.00 0.00 C ATOM 411 C VAL A 25 6.090 -4.185 -2.185 1.00 0.00 C ATOM 412 O VAL A 25 6.897 -4.339 -3.103 1.00 0.00 O ATOM 413 CB VAL A 25 4.270 -2.760 -3.320 1.00 0.00 C ATOM 414 CG1 VAL A 25 5.045 -2.429 -4.579 1.00 0.00 C ATOM 415 CG2 VAL A 25 3.399 -3.987 -3.534 1.00 0.00 C ATOM 0 H VAL A 25 6.458 -1.370 -2.590 1.00 0.00 H new ATOM 0 HA VAL A 25 4.521 -3.094 -1.241 1.00 0.00 H new ATOM 0 HB VAL A 25 3.625 -1.908 -3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.352 -2.310 -5.412 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.599 -1.502 -4.432 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.742 -3.237 -4.800 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.760 -3.832 -4.403 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.032 -4.858 -3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.780 -4.152 -2.652 1.00 0.00 H new ATOM 425 N HIS A 26 5.972 -5.018 -1.208 1.00 0.00 N ATOM 426 CA HIS A 26 6.742 -6.230 -1.128 1.00 0.00 C ATOM 427 C HIS A 26 5.833 -7.392 -1.474 1.00 0.00 C ATOM 428 O HIS A 26 4.813 -7.581 -0.839 1.00 0.00 O ATOM 429 CB HIS A 26 7.283 -6.428 0.295 1.00 0.00 C ATOM 430 CG HIS A 26 8.243 -5.378 0.816 1.00 0.00 C ATOM 431 ND1 HIS A 26 9.491 -5.672 1.318 1.00 0.00 N ATOM 432 CD2 HIS A 26 8.086 -4.034 0.981 1.00 0.00 C ATOM 433 CE1 HIS A 26 10.043 -4.539 1.768 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.231 -3.506 1.586 1.00 0.00 N ATOM 0 H HIS A 26 5.331 -4.882 -0.427 1.00 0.00 H new ATOM 0 HA HIS A 26 7.583 -6.173 -1.819 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.434 -6.479 0.977 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.784 -7.395 0.336 1.00 0.00 H new ATOM 0 HD1 HIS A 26 9.922 -6.596 1.343 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.214 -3.466 0.690 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.022 -4.474 2.220 1.00 0.00 H new ATOM 442 N CYS A 27 6.162 -8.140 -2.467 1.00 0.00 N ATOM 443 CA CYS A 27 5.325 -9.251 -2.842 1.00 0.00 C ATOM 444 C CYS A 27 5.905 -10.542 -2.320 1.00 0.00 C ATOM 445 O CYS A 27 5.352 -11.101 -1.342 1.00 0.00 O ATOM 446 CB CYS A 27 5.097 -9.291 -4.346 1.00 0.00 C ATOM 447 SG CYS A 27 4.210 -7.822 -5.000 1.00 0.00 S ATOM 448 OXT CYS A 27 6.967 -10.965 -2.807 1.00 0.00 O ATOM 0 H CYS A 27 6.997 -8.014 -3.039 1.00 0.00 H new ATOM 0 HA CYS A 27 4.345 -9.118 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.061 -9.375 -4.848 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.529 -10.187 -4.594 1.00 0.00 H new