USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 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 TYR OH : rot 180:sc= -0.325 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.801 USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.237) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0272 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.6 K(o=-2.6,f=-7.9!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -50:sc= 0.786 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 11.327 -8.207 -0.559 1.00 0.00 N ATOM 26 CA PRO A 2 9.843 -8.198 -0.506 1.00 0.00 C ATOM 27 C PRO A 2 9.297 -6.914 -1.139 1.00 0.00 C ATOM 28 O PRO A 2 10.045 -6.080 -1.612 1.00 0.00 O ATOM 29 CB PRO A 2 9.534 -8.243 0.988 1.00 0.00 C ATOM 30 CG PRO A 2 10.744 -7.671 1.653 1.00 0.00 C ATOM 31 CD PRO A 2 11.922 -7.992 0.771 1.00 0.00 C ATOM 0 HA PRO A 2 9.389 -9.025 -1.052 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.643 -7.662 1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.346 -9.264 1.321 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.641 -6.594 1.782 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.877 -8.100 2.646 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.644 -7.176 0.757 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.451 -8.879 1.119 1.00 0.00 H new ATOM 39 N TYR A 3 7.997 -6.755 -1.150 1.00 0.00 N ATOM 40 CA TYR A 3 7.394 -5.531 -1.751 1.00 0.00 C ATOM 41 C TYR A 3 7.827 -4.292 -0.964 1.00 0.00 C ATOM 42 O TYR A 3 8.613 -4.389 -0.042 1.00 0.00 O ATOM 43 CB TYR A 3 5.884 -5.747 -1.647 1.00 0.00 C ATOM 44 CG TYR A 3 5.177 -5.075 -2.798 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.599 -5.287 -4.118 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.087 -4.244 -2.539 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.928 -4.663 -5.175 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.416 -3.620 -3.594 1.00 0.00 C ATOM 49 CZ TYR A 3 3.836 -3.828 -4.912 1.00 0.00 C ATOM 50 OH TYR A 3 3.173 -3.212 -5.954 1.00 0.00 O ATOM 0 H TYR A 3 7.328 -7.423 -0.767 1.00 0.00 H new ATOM 0 HA TYR A 3 7.708 -5.371 -2.782 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.662 -6.814 -1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.517 -5.346 -0.702 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.442 -5.932 -4.319 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.761 -4.083 -1.522 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.252 -4.825 -6.192 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.572 -2.977 -3.392 1.00 0.00 H new ATOM 0 HH TYR A 3 2.439 -2.668 -5.599 1.00 0.00 H new ATOM 60 N THR A 4 7.319 -3.129 -1.306 1.00 0.00 N ATOM 61 CA THR A 4 7.711 -1.885 -0.549 1.00 0.00 C ATOM 62 C THR A 4 6.925 -0.647 -1.017 1.00 0.00 C ATOM 63 O THR A 4 6.773 0.295 -0.266 1.00 0.00 O ATOM 64 CB THR A 4 9.223 -1.654 -0.800 1.00 0.00 C ATOM 65 OG1 THR A 4 9.732 -2.571 -1.763 1.00 0.00 O ATOM 66 CG2 THR A 4 9.989 -1.816 0.515 1.00 0.00 C ATOM 0 H THR A 4 6.656 -2.984 -2.068 1.00 0.00 H new ATOM 0 HA THR A 4 7.487 -2.025 0.508 1.00 0.00 H new ATOM 0 HB THR A 4 9.355 -0.644 -1.188 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.687 -2.402 -1.903 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.052 -1.654 0.339 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.626 -1.087 1.240 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.835 -2.823 0.904 1.00 0.00 H new ATOM 74 N ALA A 5 6.460 -0.618 -2.250 1.00 0.00 N ATOM 75 CA ALA A 5 5.726 0.591 -2.768 1.00 0.00 C ATOM 76 C ALA A 5 6.683 1.770 -2.796 1.00 0.00 C ATOM 77 O ALA A 5 7.595 1.852 -1.995 1.00 0.00 O ATOM 78 CB ALA A 5 4.577 0.905 -1.789 1.00 0.00 C ATOM 0 H ALA A 5 6.557 -1.380 -2.921 1.00 0.00 H new ATOM 0 HA ALA A 5 5.338 0.406 -3.770 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.028 1.778 -2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.903 0.050 -1.733 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.987 1.109 -0.800 1.00 0.00 H new ATOM 84 N ARG A 6 6.478 2.699 -3.686 1.00 0.00 N ATOM 85 CA ARG A 6 7.362 3.884 -3.733 1.00 0.00 C ATOM 86 C ARG A 6 6.923 4.885 -2.655 1.00 0.00 C ATOM 87 O ARG A 6 6.697 6.046 -2.942 1.00 0.00 O ATOM 88 CB ARG A 6 7.178 4.459 -5.143 1.00 0.00 C ATOM 89 CG ARG A 6 5.715 4.881 -5.364 1.00 0.00 C ATOM 90 CD ARG A 6 5.668 6.288 -5.969 1.00 0.00 C ATOM 91 NE ARG A 6 5.569 6.069 -7.444 1.00 0.00 N ATOM 92 CZ ARG A 6 4.432 5.722 -8.013 1.00 0.00 C ATOM 93 NH1 ARG A 6 3.334 5.551 -7.312 1.00 0.00 N ATOM 94 NH2 ARG A 6 4.394 5.545 -9.306 1.00 0.00 N ATOM 0 H ARG A 6 5.733 2.684 -4.383 1.00 0.00 H new ATOM 0 HA ARG A 6 8.409 3.649 -3.540 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.835 5.317 -5.281 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.465 3.715 -5.886 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.219 4.173 -6.027 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.175 4.864 -4.418 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.813 6.851 -5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.561 6.858 -5.713 1.00 0.00 H new ATOM 0 HE ARG A 6 6.400 6.191 -8.023 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.348 5.687 -6.301 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.468 5.282 -7.779 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.238 5.675 -9.864 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.520 5.276 -9.759 1.00 0.00 H new ATOM 108 N ILE A 7 6.774 4.442 -1.421 1.00 0.00 N ATOM 109 CA ILE A 7 6.326 5.364 -0.354 1.00 0.00 C ATOM 110 C ILE A 7 6.737 4.825 1.011 1.00 0.00 C ATOM 111 O ILE A 7 6.658 3.642 1.250 1.00 0.00 O ATOM 112 CB ILE A 7 4.797 5.388 -0.499 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.179 6.463 0.427 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.220 4.002 -0.182 1.00 0.00 C ATOM 115 CD1 ILE A 7 4.220 6.043 1.910 1.00 0.00 C ATOM 0 H ILE A 7 6.946 3.482 -1.122 1.00 0.00 H new ATOM 0 HA ILE A 7 6.764 6.359 -0.437 1.00 0.00 H new ATOM 0 HB ILE A 7 4.545 5.645 -1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.718 7.402 0.302 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.146 6.646 0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.135 4.027 -0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.635 3.268 -0.873 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.479 3.725 0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.776 6.827 2.523 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.659 5.118 2.042 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.255 5.886 2.215 1.00 0.00 H new ATOM 127 N LYS A 8 7.118 5.693 1.915 1.00 0.00 N ATOM 128 CA LYS A 8 7.482 5.254 3.300 1.00 0.00 C ATOM 129 C LYS A 8 8.542 4.131 3.293 1.00 0.00 C ATOM 130 O LYS A 8 9.716 4.372 3.506 1.00 0.00 O ATOM 131 CB LYS A 8 6.142 4.770 3.896 1.00 0.00 C ATOM 132 CG LYS A 8 6.364 4.121 5.270 1.00 0.00 C ATOM 133 CD LYS A 8 6.791 5.191 6.288 1.00 0.00 C ATOM 134 CE LYS A 8 5.797 5.227 7.454 1.00 0.00 C ATOM 135 NZ LYS A 8 6.017 3.948 8.184 1.00 0.00 N ATOM 0 H LYS A 8 7.193 6.697 1.752 1.00 0.00 H new ATOM 0 HA LYS A 8 7.937 6.055 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.456 5.611 3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.675 4.053 3.220 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.448 3.633 5.604 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.129 3.348 5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.793 4.973 6.659 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.835 6.168 5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.976 6.087 8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.771 5.306 7.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.754 4.069 9.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.431 3.201 7.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.020 3.680 8.120 1.00 0.00 H new ATOM 149 N GLY A 9 8.123 2.914 3.082 1.00 0.00 N ATOM 150 CA GLY A 9 9.057 1.761 3.092 1.00 0.00 C ATOM 151 C GLY A 9 8.505 0.741 4.082 1.00 0.00 C ATOM 152 O GLY A 9 9.225 0.191 4.893 1.00 0.00 O ATOM 0 H GLY A 9 7.150 2.669 2.899 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.140 1.325 2.097 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.057 2.079 3.385 1.00 0.00 H new ATOM 156 N ARG A 10 7.216 0.498 4.024 1.00 0.00 N ATOM 157 CA ARG A 10 6.592 -0.476 4.971 1.00 0.00 C ATOM 158 C ARG A 10 6.946 -1.921 4.557 1.00 0.00 C ATOM 159 O ARG A 10 6.780 -2.837 5.336 1.00 0.00 O ATOM 160 CB ARG A 10 5.061 -0.170 4.914 1.00 0.00 C ATOM 161 CG ARG A 10 4.213 -1.456 4.899 1.00 0.00 C ATOM 162 CD ARG A 10 2.779 -1.132 5.331 1.00 0.00 C ATOM 163 NE ARG A 10 2.845 -0.939 6.815 1.00 0.00 N ATOM 164 CZ ARG A 10 1.796 -0.528 7.501 1.00 0.00 C ATOM 165 NH1 ARG A 10 0.649 -0.270 6.915 1.00 0.00 N ATOM 166 NH2 ARG A 10 1.900 -0.376 8.793 1.00 0.00 N ATOM 0 H ARG A 10 6.572 0.932 3.363 1.00 0.00 H new ATOM 0 HA ARG A 10 6.956 -0.380 5.994 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.781 0.438 5.774 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.842 0.418 4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.213 -1.892 3.900 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.647 -2.197 5.570 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.412 -0.234 4.834 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.098 -1.942 5.070 1.00 0.00 H new ATOM 0 HE ARG A 10 3.719 -1.129 7.305 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.554 -0.386 5.906 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.147 0.047 7.469 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.785 -0.574 9.260 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.097 -0.059 9.335 1.00 0.00 H new ATOM 180 N THR A 11 7.412 -2.123 3.332 1.00 0.00 N ATOM 181 CA THR A 11 7.783 -3.495 2.801 1.00 0.00 C ATOM 182 C THR A 11 6.544 -4.258 2.295 1.00 0.00 C ATOM 183 O THR A 11 6.603 -4.963 1.314 1.00 0.00 O ATOM 184 CB THR A 11 8.549 -4.254 3.927 1.00 0.00 C ATOM 185 OG1 THR A 11 9.688 -4.888 3.363 1.00 0.00 O ATOM 186 CG2 THR A 11 7.665 -5.318 4.599 1.00 0.00 C ATOM 0 H THR A 11 7.555 -1.371 2.658 1.00 0.00 H new ATOM 0 HA THR A 11 8.434 -3.404 1.932 1.00 0.00 H new ATOM 0 HB THR A 11 8.843 -3.529 4.686 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.177 -5.367 4.065 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.234 -5.825 5.378 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.792 -4.839 5.042 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.341 -6.045 3.854 1.00 0.00 H new ATOM 194 N PHE A 12 5.430 -4.103 2.948 1.00 0.00 N ATOM 195 CA PHE A 12 4.169 -4.777 2.519 1.00 0.00 C ATOM 196 C PHE A 12 4.369 -6.274 2.262 1.00 0.00 C ATOM 197 O PHE A 12 4.869 -6.681 1.230 1.00 0.00 O ATOM 198 CB PHE A 12 3.796 -4.042 1.242 1.00 0.00 C ATOM 199 CG PHE A 12 3.526 -2.607 1.594 1.00 0.00 C ATOM 200 CD1 PHE A 12 2.281 -2.249 2.094 1.00 0.00 C ATOM 201 CD2 PHE A 12 4.529 -1.643 1.433 1.00 0.00 C ATOM 202 CE1 PHE A 12 2.025 -0.928 2.441 1.00 0.00 C ATOM 203 CE2 PHE A 12 4.272 -0.305 1.779 1.00 0.00 C ATOM 204 CZ PHE A 12 3.019 0.048 2.286 1.00 0.00 C ATOM 0 H PHE A 12 5.335 -3.524 3.782 1.00 0.00 H new ATOM 0 HA PHE A 12 3.394 -4.732 3.284 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.604 -4.110 0.513 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.916 -4.494 0.785 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.512 -2.997 2.213 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.496 -1.926 1.045 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.057 -0.652 2.832 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.038 0.445 1.654 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.816 1.073 2.559 1.00 0.00 H new ATOM 214 N SER A 13 3.954 -7.100 3.192 1.00 0.00 N ATOM 215 CA SER A 13 4.096 -8.582 3.011 1.00 0.00 C ATOM 216 C SER A 13 3.493 -9.017 1.670 1.00 0.00 C ATOM 217 O SER A 13 3.873 -10.027 1.110 1.00 0.00 O ATOM 218 CB SER A 13 3.323 -9.206 4.173 1.00 0.00 C ATOM 219 OG SER A 13 3.181 -10.602 3.944 1.00 0.00 O ATOM 0 H SER A 13 3.522 -6.813 4.070 1.00 0.00 H new ATOM 0 HA SER A 13 5.141 -8.893 3.004 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.849 -9.031 5.111 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.343 -8.739 4.266 1.00 0.00 H new ATOM 0 HG SER A 13 2.687 -11.007 4.687 1.00 0.00 H new ATOM 225 N ASN A 14 2.558 -8.255 1.151 1.00 0.00 N ATOM 226 CA ASN A 14 1.938 -8.616 -0.156 1.00 0.00 C ATOM 227 C ASN A 14 1.483 -7.363 -0.906 1.00 0.00 C ATOM 228 O ASN A 14 1.078 -6.383 -0.308 1.00 0.00 O ATOM 229 CB ASN A 14 0.743 -9.510 0.194 1.00 0.00 C ATOM 230 CG ASN A 14 -0.233 -8.751 1.100 1.00 0.00 C ATOM 231 OD1 ASN A 14 -1.078 -8.020 0.623 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.150 -8.895 2.393 1.00 0.00 N ATOM 0 H ASN A 14 2.201 -7.401 1.579 1.00 0.00 H new ATOM 0 HA ASN A 14 2.644 -9.126 -0.812 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.235 -9.826 -0.717 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.089 -10.414 0.695 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.795 -8.394 3.004 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.560 -9.509 2.793 1.00 0.00 H new ATOM 239 N GLU A 15 1.546 -7.392 -2.216 1.00 0.00 N ATOM 240 CA GLU A 15 1.116 -6.204 -3.017 1.00 0.00 C ATOM 241 C GLU A 15 -0.350 -5.887 -2.736 1.00 0.00 C ATOM 242 O GLU A 15 -0.776 -4.750 -2.807 1.00 0.00 O ATOM 243 CB GLU A 15 1.315 -6.593 -4.481 1.00 0.00 C ATOM 244 CG GLU A 15 1.258 -5.336 -5.361 1.00 0.00 C ATOM 245 CD GLU A 15 -0.088 -5.272 -6.088 1.00 0.00 C ATOM 246 OE1 GLU A 15 -1.086 -5.614 -5.475 1.00 0.00 O ATOM 247 OE2 GLU A 15 -0.095 -4.884 -7.244 1.00 0.00 O ATOM 0 H GLU A 15 1.876 -8.186 -2.764 1.00 0.00 H new ATOM 0 HA GLU A 15 1.691 -5.313 -2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.275 -7.094 -4.607 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.544 -7.299 -4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.393 -4.445 -4.748 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.072 -5.351 -6.085 1.00 0.00 H new ATOM 254 N LYS A 16 -1.116 -6.884 -2.395 1.00 0.00 N ATOM 255 CA LYS A 16 -2.554 -6.657 -2.077 1.00 0.00 C ATOM 256 C LYS A 16 -2.678 -5.687 -0.894 1.00 0.00 C ATOM 257 O LYS A 16 -3.700 -5.057 -0.701 1.00 0.00 O ATOM 258 CB LYS A 16 -3.114 -8.031 -1.712 1.00 0.00 C ATOM 259 CG LYS A 16 -4.620 -8.059 -1.987 1.00 0.00 C ATOM 260 CD LYS A 16 -4.865 -8.451 -3.446 1.00 0.00 C ATOM 261 CE LYS A 16 -6.093 -7.706 -3.975 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.759 -8.670 -4.896 1.00 0.00 N ATOM 0 H LYS A 16 -0.806 -7.853 -2.322 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.098 -6.217 -2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.613 -8.805 -2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.922 -8.246 -0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.109 -8.770 -1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.056 -7.081 -1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.991 -8.209 -4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.018 -9.527 -3.524 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.757 -7.413 -3.162 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.807 -6.793 -4.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.611 -8.232 -5.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.105 -8.926 -5.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.026 -9.526 -4.369 1.00 0.00 H new ATOM 276 N GLU A 17 -1.631 -5.557 -0.111 1.00 0.00 N ATOM 277 CA GLU A 17 -1.661 -4.624 1.049 1.00 0.00 C ATOM 278 C GLU A 17 -1.419 -3.184 0.579 1.00 0.00 C ATOM 279 O GLU A 17 -1.597 -2.247 1.335 1.00 0.00 O ATOM 280 CB GLU A 17 -0.507 -5.085 1.945 1.00 0.00 C ATOM 281 CG GLU A 17 -0.943 -5.040 3.412 1.00 0.00 C ATOM 282 CD GLU A 17 -1.849 -6.235 3.713 1.00 0.00 C ATOM 283 OE1 GLU A 17 -2.868 -6.363 3.054 1.00 0.00 O ATOM 284 OE2 GLU A 17 -1.510 -7.002 4.599 1.00 0.00 O ATOM 0 H GLU A 17 -0.754 -6.063 -0.232 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.621 -4.636 1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.207 -6.098 1.676 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.362 -4.444 1.794 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.069 -5.060 4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.472 -4.109 3.617 1.00 0.00 H new ATOM 291 N LEU A 18 -1.014 -2.995 -0.659 1.00 0.00 N ATOM 292 CA LEU A 18 -0.767 -1.613 -1.152 1.00 0.00 C ATOM 293 C LEU A 18 -2.099 -0.943 -1.462 1.00 0.00 C ATOM 294 O LEU A 18 -2.226 0.250 -1.369 1.00 0.00 O ATOM 295 CB LEU A 18 0.085 -1.758 -2.425 1.00 0.00 C ATOM 296 CG LEU A 18 1.427 -1.024 -2.259 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.191 0.466 -1.978 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.219 -1.651 -1.103 1.00 0.00 C ATOM 0 H LEU A 18 -0.847 -3.737 -1.339 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.253 -0.998 -0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.264 -2.813 -2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.455 -1.352 -3.280 1.00 0.00 H new ATOM 0 HG LEU A 18 1.996 -1.119 -3.184 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.150 0.971 -1.863 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.644 0.911 -2.809 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.611 0.576 -1.062 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.169 -1.129 -0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.644 -1.567 -0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.407 -2.703 -1.319 1.00 0.00 H new ATOM 310 N ARG A 19 -3.100 -1.704 -1.814 1.00 0.00 N ATOM 311 CA ARG A 19 -4.430 -1.089 -2.107 1.00 0.00 C ATOM 312 C ARG A 19 -4.971 -0.466 -0.822 1.00 0.00 C ATOM 313 O ARG A 19 -5.575 0.590 -0.830 1.00 0.00 O ATOM 314 CB ARG A 19 -5.329 -2.249 -2.573 1.00 0.00 C ATOM 315 CG ARG A 19 -4.683 -3.034 -3.734 1.00 0.00 C ATOM 316 CD ARG A 19 -4.171 -2.079 -4.818 1.00 0.00 C ATOM 317 NE ARG A 19 -4.455 -2.770 -6.113 1.00 0.00 N ATOM 318 CZ ARG A 19 -5.686 -2.910 -6.563 1.00 0.00 C ATOM 319 NH1 ARG A 19 -6.719 -2.450 -5.895 1.00 0.00 N ATOM 320 NH2 ARG A 19 -5.882 -3.520 -7.701 1.00 0.00 N ATOM 0 H ARG A 19 -3.057 -2.718 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.380 -0.308 -2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.518 -2.923 -1.737 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.295 -1.857 -2.891 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.858 -3.638 -3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.411 -3.722 -4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.678 -1.116 -4.766 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.105 -1.885 -4.701 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.679 -3.141 -6.661 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.579 -1.971 -5.005 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.661 -2.572 -6.266 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.088 -3.881 -8.230 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.829 -3.635 -8.061 1.00 0.00 H new ATOM 334 N ASP A 20 -4.720 -1.110 0.283 1.00 0.00 N ATOM 335 CA ASP A 20 -5.170 -0.569 1.598 1.00 0.00 C ATOM 336 C ASP A 20 -4.206 0.536 2.030 1.00 0.00 C ATOM 337 O ASP A 20 -4.587 1.489 2.682 1.00 0.00 O ATOM 338 CB ASP A 20 -5.112 -1.762 2.560 1.00 0.00 C ATOM 339 CG ASP A 20 -5.514 -1.314 3.968 1.00 0.00 C ATOM 340 OD1 ASP A 20 -4.664 -0.788 4.666 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.665 -1.505 4.322 1.00 0.00 O ATOM 0 H ASP A 20 -4.218 -1.996 0.333 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.171 -0.138 1.569 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.780 -2.551 2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.105 -2.180 2.575 1.00 0.00 H new ATOM 346 N PHE A 21 -2.962 0.416 1.646 1.00 0.00 N ATOM 347 CA PHE A 21 -1.959 1.457 2.001 1.00 0.00 C ATOM 348 C PHE A 21 -2.131 2.674 1.095 1.00 0.00 C ATOM 349 O PHE A 21 -2.086 3.807 1.529 1.00 0.00 O ATOM 350 CB PHE A 21 -0.610 0.830 1.718 1.00 0.00 C ATOM 351 CG PHE A 21 0.430 1.694 2.381 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.660 1.582 3.755 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.143 2.628 1.629 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.605 2.401 4.379 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.089 3.447 2.250 1.00 0.00 C ATOM 356 CZ PHE A 21 2.321 3.335 3.626 1.00 0.00 C ATOM 0 H PHE A 21 -2.598 -0.364 1.099 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.065 1.779 3.037 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.570 -0.188 2.107 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.432 0.769 0.644 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.106 0.860 4.336 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.964 2.718 0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.781 2.312 5.441 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.643 4.168 1.667 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.052 3.970 4.105 1.00 0.00 H new ATOM 366 N LEU A 22 -2.308 2.429 -0.178 1.00 0.00 N ATOM 367 CA LEU A 22 -2.469 3.535 -1.161 1.00 0.00 C ATOM 368 C LEU A 22 -3.624 4.457 -0.764 1.00 0.00 C ATOM 369 O LEU A 22 -3.659 5.615 -1.137 1.00 0.00 O ATOM 370 CB LEU A 22 -2.704 2.828 -2.486 1.00 0.00 C ATOM 371 CG LEU A 22 -1.358 2.285 -2.953 1.00 0.00 C ATOM 372 CD1 LEU A 22 -1.583 1.263 -4.059 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.466 3.432 -3.447 1.00 0.00 C ATOM 0 H LEU A 22 -2.348 1.493 -0.581 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.600 4.192 -1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.425 2.019 -2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.117 3.518 -3.222 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.853 1.799 -2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.622 0.873 -4.395 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.194 0.444 -3.679 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.094 1.739 -4.896 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.492 3.031 -3.778 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.954 3.940 -4.279 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.302 4.141 -2.635 1.00 0.00 H new ATOM 385 N GLU A 23 -4.534 3.979 0.045 1.00 0.00 N ATOM 386 CA GLU A 23 -5.621 4.874 0.526 1.00 0.00 C ATOM 387 C GLU A 23 -4.986 5.790 1.564 1.00 0.00 C ATOM 388 O GLU A 23 -5.270 6.971 1.632 1.00 0.00 O ATOM 389 CB GLU A 23 -6.673 3.959 1.140 1.00 0.00 C ATOM 390 CG GLU A 23 -7.743 3.637 0.095 1.00 0.00 C ATOM 391 CD GLU A 23 -8.420 2.312 0.448 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.803 2.152 1.595 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.544 1.479 -0.435 1.00 0.00 O ATOM 0 H GLU A 23 -4.570 3.019 0.388 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.086 5.485 -0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.208 3.039 1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.128 4.440 2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.483 4.437 0.058 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.292 3.574 -0.895 1.00 0.00 H new ATOM 400 N THR A 24 -4.062 5.253 2.326 1.00 0.00 N ATOM 401 CA THR A 24 -3.324 6.084 3.312 1.00 0.00 C ATOM 402 C THR A 24 -1.944 6.418 2.730 1.00 0.00 C ATOM 403 O THR A 24 -0.971 6.580 3.441 1.00 0.00 O ATOM 404 CB THR A 24 -3.212 5.230 4.584 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.500 5.959 5.575 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.469 3.925 4.280 1.00 0.00 C ATOM 0 H THR A 24 -3.791 4.270 2.302 1.00 0.00 H new ATOM 0 HA THR A 24 -3.823 7.026 3.538 1.00 0.00 H new ATOM 0 HB THR A 24 -4.213 4.992 4.945 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.668 6.307 5.191 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.396 3.328 5.189 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.014 3.364 3.521 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.468 4.153 3.914 1.00 0.00 H new ATOM 414 N PHE A 25 -1.879 6.541 1.429 1.00 0.00 N ATOM 415 CA PHE A 25 -0.593 6.891 0.745 1.00 0.00 C ATOM 416 C PHE A 25 -0.249 8.324 1.099 1.00 0.00 C ATOM 417 O PHE A 25 0.878 8.668 1.400 1.00 0.00 O ATOM 418 CB PHE A 25 -0.896 6.796 -0.748 1.00 0.00 C ATOM 419 CG PHE A 25 0.367 6.552 -1.537 1.00 0.00 C ATOM 420 CD1 PHE A 25 0.955 5.282 -1.547 1.00 0.00 C ATOM 421 CD2 PHE A 25 0.929 7.589 -2.290 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.105 5.049 -2.307 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.086 7.358 -3.046 1.00 0.00 C ATOM 424 CZ PHE A 25 2.671 6.087 -3.056 1.00 0.00 C ATOM 0 H PHE A 25 -2.673 6.412 0.801 1.00 0.00 H new ATOM 0 HA PHE A 25 0.235 6.243 1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.605 5.988 -0.929 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.369 7.717 -1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.520 4.481 -0.967 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.471 8.567 -2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.557 4.068 -2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.526 8.160 -3.620 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.560 5.907 -3.642 1.00 0.00 H new