USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 LYS NZ :NH3+ -120:sc= 0.326! (180deg=-0.711) USER MOD Set 1.2: A 19 HIS :FLIP no HD1:sc= -2.6! F(o=-4.2,f=-2.3!) USER MOD Single : A 6 THR OG1 : rot -40:sc= 0.193 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0622 (180deg=-0.515) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0387 USER MOD Single : A 13 THR OG1 : rot -137:sc= 1.34 USER MOD Single : A 16 GLN : amide:sc= -5.09! C(o=-5.1!,f=-5.6!) USER MOD Single : A 20 SER OG : rot 176:sc= -1.33! USER MOD Single : A 21 MET CE :methyl -163:sc= -0.32 (180deg=-0.862) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -159:sc= 0.203 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 34 THR OG1 : rot -151:sc= 0.0416 USER MOD ----------------------------------------------------------------- ATOM 38 N CYS A 3 -2.970 11.655 -1.010 1.00 1.00 N ATOM 39 CA CYS A 3 -3.077 10.371 -1.744 1.00 1.00 C ATOM 40 C CYS A 3 -4.043 9.572 -0.863 1.00 1.00 C ATOM 41 O CYS A 3 -4.117 9.833 0.324 1.00 1.00 O ATOM 42 CB CYS A 3 -1.673 9.720 -1.822 1.00 1.00 C ATOM 43 SG CYS A 3 -0.851 9.290 -0.268 1.00 1.00 S ATOM 0 HA CYS A 3 -3.428 10.447 -2.773 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.759 8.811 -2.418 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.019 10.399 -2.369 1.00 1.00 H new ATOM 48 N ILE A 4 -4.750 8.653 -1.450 1.00 1.00 N ATOM 49 CA ILE A 4 -5.723 7.805 -0.714 1.00 1.00 C ATOM 50 C ILE A 4 -5.526 6.358 -1.172 1.00 1.00 C ATOM 51 O ILE A 4 -5.070 6.127 -2.277 1.00 1.00 O ATOM 52 CB ILE A 4 -7.177 8.331 -1.047 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.470 8.392 -2.603 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.380 9.741 -0.440 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.986 7.022 -3.139 1.00 1.00 C ATOM 0 H ILE A 4 -4.691 8.447 -2.447 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.577 7.850 0.365 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.875 7.618 -0.608 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.211 9.166 -2.805 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.561 8.674 -3.135 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.384 10.097 -0.674 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.255 9.693 0.642 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.645 10.427 -0.860 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.177 7.099 -4.209 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.234 6.254 -2.959 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.908 6.754 -2.624 1.00 1.00 H new ATOM 67 N ASP A 5 -5.860 5.438 -0.320 1.00 1.00 N ATOM 68 CA ASP A 5 -5.743 3.988 -0.627 1.00 1.00 C ATOM 69 C ASP A 5 -6.949 3.626 -1.480 1.00 1.00 C ATOM 70 O ASP A 5 -7.947 4.323 -1.531 1.00 1.00 O ATOM 71 CB ASP A 5 -5.805 3.185 0.658 1.00 1.00 C ATOM 72 CG ASP A 5 -4.824 3.810 1.604 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.662 3.598 1.384 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.238 4.485 2.517 1.00 1.00 O ATOM 0 H ASP A 5 -6.223 5.638 0.612 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.803 3.774 -1.135 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.811 3.202 1.077 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.554 2.140 0.474 1.00 1.00 H new ATOM 79 N THR A 6 -6.804 2.515 -2.131 1.00 1.00 N ATOM 80 CA THR A 6 -7.886 1.999 -3.018 1.00 1.00 C ATOM 81 C THR A 6 -7.715 0.467 -2.997 1.00 1.00 C ATOM 82 O THR A 6 -8.016 -0.257 -3.926 1.00 1.00 O ATOM 83 CB THR A 6 -7.623 2.717 -4.378 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.618 2.277 -5.289 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.308 2.270 -5.047 1.00 1.00 C ATOM 0 H THR A 6 -5.970 1.929 -2.089 1.00 1.00 H new ATOM 0 HA THR A 6 -8.924 2.193 -2.746 1.00 1.00 H new ATOM 0 HB THR A 6 -7.606 3.787 -4.172 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.780 1.319 -5.159 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.179 2.803 -5.989 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.470 2.492 -4.387 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.344 1.198 -5.239 1.00 1.00 H new ATOM 93 N ILE A 7 -7.219 0.026 -1.876 1.00 1.00 N ATOM 94 CA ILE A 7 -6.964 -1.426 -1.657 1.00 1.00 C ATOM 95 C ILE A 7 -7.585 -1.830 -0.310 1.00 1.00 C ATOM 96 O ILE A 7 -7.654 -1.004 0.577 1.00 1.00 O ATOM 97 CB ILE A 7 -5.420 -1.540 -1.723 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.870 -2.981 -1.809 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.806 -0.886 -0.463 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.401 -3.703 -3.059 1.00 1.00 C ATOM 0 H ILE A 7 -6.974 0.623 -1.086 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.411 -2.103 -2.385 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.139 -1.036 -2.648 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.781 -2.957 -1.835 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.156 -3.536 -0.916 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.720 -0.964 -0.505 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -5.093 0.165 -0.422 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.172 -1.397 0.427 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.997 -4.715 -3.094 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.489 -3.747 -3.019 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -5.093 -3.159 -3.952 1.00 1.00 H new ATOM 112 N PRO A 8 -8.022 -3.054 -0.146 1.00 1.00 N ATOM 113 CA PRO A 8 -7.925 -3.794 1.134 1.00 1.00 C ATOM 114 C PRO A 8 -6.504 -3.798 1.684 1.00 1.00 C ATOM 115 O PRO A 8 -5.610 -4.331 1.061 1.00 1.00 O ATOM 116 CB PRO A 8 -8.439 -5.220 0.847 1.00 1.00 C ATOM 117 CG PRO A 8 -8.131 -5.314 -0.664 1.00 1.00 C ATOM 118 CD PRO A 8 -8.679 -3.968 -1.123 1.00 1.00 C ATOM 0 HA PRO A 8 -8.524 -3.314 1.908 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -7.913 -5.978 1.428 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.501 -5.332 1.064 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -7.066 -5.423 -0.867 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.634 -6.155 -1.142 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -8.405 -3.739 -2.153 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.767 -3.923 -1.065 1.00 1.00 H new ATOM 126 N LYS A 9 -6.331 -3.206 2.842 1.00 1.00 N ATOM 127 CA LYS A 9 -4.994 -3.138 3.519 1.00 1.00 C ATOM 128 C LYS A 9 -4.472 -4.561 3.604 1.00 1.00 C ATOM 129 O LYS A 9 -3.305 -4.846 3.715 1.00 1.00 O ATOM 130 CB LYS A 9 -5.155 -2.606 4.935 1.00 1.00 C ATOM 131 CG LYS A 9 -3.771 -2.482 5.637 1.00 1.00 C ATOM 132 CD LYS A 9 -3.359 -3.715 6.476 1.00 1.00 C ATOM 133 CE LYS A 9 -1.865 -3.530 6.883 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.675 -2.217 7.593 1.00 1.00 N ATOM 0 H LYS A 9 -7.083 -2.754 3.362 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.319 -2.484 2.966 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.644 -1.632 4.909 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -5.801 -3.272 5.508 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.009 -2.305 4.878 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -3.785 -1.606 6.286 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -3.989 -3.804 7.361 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.488 -4.631 5.900 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.553 -4.350 7.531 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.232 -3.566 5.996 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -0.754 -2.214 8.077 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.705 -1.441 6.901 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.434 -2.087 8.292 1.00 1.00 H new ATOM 148 N SER A 10 -5.426 -5.424 3.582 1.00 1.00 N ATOM 149 CA SER A 10 -5.222 -6.878 3.645 1.00 1.00 C ATOM 150 C SER A 10 -4.169 -7.267 2.573 1.00 1.00 C ATOM 151 O SER A 10 -3.345 -8.137 2.760 1.00 1.00 O ATOM 152 CB SER A 10 -6.626 -7.519 3.399 1.00 1.00 C ATOM 153 OG SER A 10 -7.587 -6.512 3.755 1.00 1.00 O ATOM 0 H SER A 10 -6.409 -5.158 3.518 1.00 1.00 H new ATOM 0 HA SER A 10 -4.837 -7.231 4.602 1.00 1.00 H new ATOM 0 HB2 SER A 10 -6.742 -7.818 2.357 1.00 1.00 H new ATOM 0 HB3 SER A 10 -6.757 -8.416 4.005 1.00 1.00 H new ATOM 0 HG SER A 10 -8.492 -6.861 3.618 1.00 1.00 H new ATOM 159 N ARG A 11 -4.234 -6.575 1.462 1.00 1.00 N ATOM 160 CA ARG A 11 -3.306 -6.803 0.306 1.00 1.00 C ATOM 161 C ARG A 11 -2.067 -5.911 0.409 1.00 1.00 C ATOM 162 O ARG A 11 -1.207 -5.847 -0.442 1.00 1.00 O ATOM 163 CB ARG A 11 -4.075 -6.488 -0.955 1.00 1.00 C ATOM 164 CG ARG A 11 -3.801 -7.563 -2.003 1.00 1.00 C ATOM 165 CD ARG A 11 -4.350 -8.932 -1.554 1.00 1.00 C ATOM 166 NE ARG A 11 -3.575 -9.964 -2.302 1.00 1.00 N ATOM 167 CZ ARG A 11 -4.212 -10.772 -3.101 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.813 -11.782 -2.554 1.00 1.00 N ATOM 169 NH2 ARG A 11 -4.220 -10.523 -4.378 1.00 1.00 N ATOM 0 H ARG A 11 -4.917 -5.834 1.302 1.00 1.00 H new ATOM 0 HA ARG A 11 -2.958 -7.836 0.303 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.142 -6.439 -0.740 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.782 -5.510 -1.337 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -4.260 -7.277 -2.950 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.728 -7.638 -2.179 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -4.233 -9.063 -0.478 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -5.415 -9.013 -1.771 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.564 -10.036 -2.190 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.772 -11.913 -1.543 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -5.326 -12.445 -3.134 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.732 -9.704 -4.741 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.714 -11.147 -5.016 1.00 1.00 H new ATOM 183 N CYS A 12 -2.059 -5.235 1.498 1.00 1.00 N ATOM 184 CA CYS A 12 -1.015 -4.301 1.913 1.00 1.00 C ATOM 185 C CYS A 12 -0.572 -4.839 3.272 1.00 1.00 C ATOM 186 O CYS A 12 -0.051 -4.125 4.106 1.00 1.00 O ATOM 187 CB CYS A 12 -1.696 -3.000 1.973 1.00 1.00 C ATOM 188 SG CYS A 12 -2.663 -2.682 0.487 1.00 1.00 S ATOM 0 H CYS A 12 -2.814 -5.305 2.181 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.138 -4.196 1.274 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.350 -2.972 2.845 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.958 -2.209 2.102 1.00 1.00 H new ATOM 193 N THR A 13 -0.810 -6.111 3.468 1.00 1.00 N ATOM 194 CA THR A 13 -0.396 -6.719 4.773 1.00 1.00 C ATOM 195 C THR A 13 1.109 -6.668 4.713 1.00 1.00 C ATOM 196 O THR A 13 1.637 -6.655 3.630 1.00 1.00 O ATOM 197 CB THR A 13 -0.947 -8.174 4.874 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.212 -8.748 5.948 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.648 -9.034 3.654 1.00 1.00 C ATOM 0 H THR A 13 -1.260 -6.741 2.804 1.00 1.00 H new ATOM 0 HA THR A 13 -0.780 -6.205 5.654 1.00 1.00 H new ATOM 0 HB THR A 13 -2.031 -8.138 4.987 1.00 1.00 H new ATOM 0 HG1 THR A 13 0.069 -9.655 5.705 1.00 1.00 H new ATOM 0 HG21 THR A 13 -1.063 -10.031 3.801 1.00 1.00 H new ATOM 0 HG22 THR A 13 -1.097 -8.580 2.770 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.431 -9.107 3.516 1.00 1.00 H new ATOM 207 N ALA A 14 1.759 -6.641 5.840 1.00 1.00 N ATOM 208 CA ALA A 14 3.250 -6.581 5.949 1.00 1.00 C ATOM 209 C ALA A 14 3.882 -7.390 4.852 1.00 1.00 C ATOM 210 O ALA A 14 4.866 -7.015 4.252 1.00 1.00 O ATOM 211 CB ALA A 14 3.722 -7.148 7.299 1.00 1.00 C ATOM 0 H ALA A 14 1.290 -6.659 6.746 1.00 1.00 H new ATOM 0 HA ALA A 14 3.547 -5.535 5.867 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.809 -7.094 7.356 1.00 1.00 H new ATOM 0 HB2 ALA A 14 3.287 -6.565 8.111 1.00 1.00 H new ATOM 0 HB3 ALA A 14 3.405 -8.187 7.388 1.00 1.00 H new ATOM 217 N PHE A 15 3.235 -8.498 4.646 1.00 1.00 N ATOM 218 CA PHE A 15 3.696 -9.464 3.605 1.00 1.00 C ATOM 219 C PHE A 15 3.816 -8.684 2.291 1.00 1.00 C ATOM 220 O PHE A 15 4.843 -8.650 1.639 1.00 1.00 O ATOM 221 CB PHE A 15 2.659 -10.642 3.433 1.00 1.00 C ATOM 222 CG PHE A 15 1.886 -11.029 4.726 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.385 -10.786 5.997 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.642 -11.643 4.630 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.675 -11.140 7.125 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.069 -11.998 5.763 1.00 1.00 C ATOM 227 CZ PHE A 15 0.447 -11.745 7.010 1.00 1.00 C ATOM 0 H PHE A 15 2.399 -8.782 5.156 1.00 1.00 H new ATOM 0 HA PHE A 15 4.650 -9.905 3.894 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.937 -10.362 2.666 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.188 -11.522 3.067 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.348 -10.310 6.105 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.224 -11.846 3.655 1.00 1.00 H new ATOM 0 HE1 PHE A 15 2.086 -10.941 8.103 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.033 -12.476 5.666 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.109 -12.020 7.894 1.00 1.00 H new ATOM 237 N GLN A 16 2.725 -8.041 1.974 1.00 1.00 N ATOM 238 CA GLN A 16 2.665 -7.237 0.710 1.00 1.00 C ATOM 239 C GLN A 16 3.405 -5.924 0.928 1.00 1.00 C ATOM 240 O GLN A 16 4.265 -5.544 0.167 1.00 1.00 O ATOM 241 CB GLN A 16 1.178 -6.974 0.333 1.00 1.00 C ATOM 242 CG GLN A 16 0.438 -8.327 0.310 1.00 1.00 C ATOM 243 CD GLN A 16 -0.195 -8.675 -1.035 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.511 -9.806 -1.354 1.00 1.00 O ATOM 245 NE2 GLN A 16 -0.432 -7.749 -1.892 1.00 1.00 N ATOM 0 H GLN A 16 1.871 -8.035 2.532 1.00 1.00 H new ATOM 0 HA GLN A 16 3.137 -7.781 -0.108 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.716 -6.301 1.055 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.113 -6.489 -0.641 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.139 -9.116 0.583 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.341 -8.315 1.072 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -0.188 -6.782 -1.678 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -0.864 -7.980 -2.786 1.00 1.00 H new ATOM 254 N CYS A 17 3.059 -5.224 1.956 1.00 1.00 N ATOM 255 CA CYS A 17 3.740 -3.934 2.252 1.00 1.00 C ATOM 256 C CYS A 17 5.283 -4.060 2.115 1.00 1.00 C ATOM 257 O CYS A 17 5.973 -3.161 1.666 1.00 1.00 O ATOM 258 CB CYS A 17 3.376 -3.519 3.665 1.00 1.00 C ATOM 259 SG CYS A 17 2.028 -2.346 3.956 1.00 1.00 S ATOM 0 H CYS A 17 2.327 -5.486 2.616 1.00 1.00 H new ATOM 0 HA CYS A 17 3.411 -3.183 1.534 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.137 -4.428 4.216 1.00 1.00 H new ATOM 0 HB3 CYS A 17 4.273 -3.098 4.119 1.00 1.00 H new ATOM 264 N LYS A 18 5.795 -5.195 2.503 1.00 1.00 N ATOM 265 CA LYS A 18 7.263 -5.429 2.427 1.00 1.00 C ATOM 266 C LYS A 18 7.707 -6.329 1.250 1.00 1.00 C ATOM 267 O LYS A 18 8.894 -6.383 0.965 1.00 1.00 O ATOM 268 CB LYS A 18 7.668 -6.014 3.802 1.00 1.00 C ATOM 269 CG LYS A 18 9.193 -6.306 3.884 1.00 1.00 C ATOM 270 CD LYS A 18 9.399 -7.849 3.944 1.00 1.00 C ATOM 271 CE LYS A 18 10.832 -8.199 3.522 1.00 1.00 C ATOM 272 NZ LYS A 18 11.002 -7.881 2.067 1.00 1.00 N ATOM 0 H LYS A 18 5.254 -5.977 2.873 1.00 1.00 H new ATOM 0 HA LYS A 18 7.775 -4.490 2.218 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.390 -5.314 4.590 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.112 -6.934 3.982 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.706 -5.889 3.017 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.622 -5.832 4.767 1.00 1.00 H new ATOM 0 HD2 LYS A 18 9.209 -8.211 4.954 1.00 1.00 H new ATOM 0 HD3 LYS A 18 8.685 -8.346 3.287 1.00 1.00 H new ATOM 0 HE2 LYS A 18 11.549 -7.634 4.117 1.00 1.00 H new ATOM 0 HE3 LYS A 18 11.031 -9.255 3.702 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 11.255 -8.747 1.550 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 10.112 -7.499 1.689 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 11.757 -7.176 1.952 1.00 1.00 H new ATOM 286 N HIS A 19 6.812 -7.030 0.599 1.00 1.00 N ATOM 287 CA HIS A 19 7.245 -7.893 -0.564 1.00 1.00 C ATOM 288 C HIS A 19 6.280 -7.693 -1.735 1.00 1.00 C ATOM 289 O HIS A 19 6.228 -8.477 -2.659 1.00 1.00 O ATOM 290 CB HIS A 19 7.251 -9.408 -0.189 1.00 1.00 C ATOM 291 CG HIS A 19 8.564 -9.878 0.419 1.00 1.00 C ATOM 292 ND1 HIS A 19 8.796 -10.332 1.690 1.00 1.00 N flip ATOM 293 CD2 HIS A 19 9.658 -9.908 -0.284 1.00 1.00 C flip ATOM 294 CE1 HIS A 19 10.059 -10.658 1.784 1.00 1.00 C flip ATOM 295 NE2 HIS A 19 10.506 -10.385 0.583 1.00 1.00 N flip ATOM 0 H HIS A 19 5.814 -7.049 0.811 1.00 1.00 H new ATOM 0 HA HIS A 19 8.258 -7.595 -0.835 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.443 -9.603 0.516 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.043 -9.996 -1.083 1.00 1.00 H new ATOM 0 HD2 HIS A 19 9.820 -9.616 -1.311 1.00 1.00 H new ATOM 0 HE1 HIS A 19 10.596 -11.052 2.634 1.00 1.00 H new ATOM 0 HE2 HIS A 19 11.483 -10.540 0.335 1.00 1.00 H new ATOM 303 N SER A 20 5.507 -6.653 -1.705 1.00 1.00 N ATOM 304 CA SER A 20 4.532 -6.379 -2.806 1.00 1.00 C ATOM 305 C SER A 20 4.336 -4.882 -3.011 1.00 1.00 C ATOM 306 O SER A 20 3.316 -4.328 -2.632 1.00 1.00 O ATOM 307 CB SER A 20 3.194 -6.996 -2.477 1.00 1.00 C ATOM 308 OG SER A 20 3.439 -8.361 -2.170 1.00 1.00 O ATOM 0 H SER A 20 5.504 -5.964 -0.953 1.00 1.00 H new ATOM 0 HA SER A 20 4.937 -6.815 -3.719 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.730 -6.487 -1.632 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.508 -6.906 -3.320 1.00 1.00 H new ATOM 0 HG SER A 20 2.604 -8.787 -1.886 1.00 1.00 H new ATOM 314 N MET A 21 5.293 -4.225 -3.615 1.00 1.00 N ATOM 315 CA MET A 21 5.097 -2.756 -3.820 1.00 1.00 C ATOM 316 C MET A 21 3.826 -2.573 -4.646 1.00 1.00 C ATOM 317 O MET A 21 3.253 -1.506 -4.633 1.00 1.00 O ATOM 318 CB MET A 21 6.311 -2.139 -4.577 1.00 1.00 C ATOM 319 CG MET A 21 7.500 -1.944 -3.614 1.00 1.00 C ATOM 320 SD MET A 21 8.516 -0.482 -3.947 1.00 1.00 S ATOM 321 CE MET A 21 7.385 0.775 -3.290 1.00 1.00 C ATOM 0 H MET A 21 6.167 -4.619 -3.963 1.00 1.00 H new ATOM 0 HA MET A 21 5.013 -2.252 -2.857 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.604 -2.791 -5.400 1.00 1.00 H new ATOM 0 HB3 MET A 21 6.027 -1.182 -5.014 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.117 -1.879 -2.595 1.00 1.00 H new ATOM 0 HG3 MET A 21 8.135 -2.829 -3.660 1.00 1.00 H new ATOM 0 HE1 MET A 21 7.676 1.757 -3.663 1.00 1.00 H new ATOM 0 HE2 MET A 21 6.367 0.552 -3.611 1.00 1.00 H new ATOM 0 HE3 MET A 21 7.431 0.772 -2.201 1.00 1.00 H new ATOM 344 N TYR A 23 1.102 -2.783 -4.063 1.00 1.00 N ATOM 345 CA TYR A 23 -0.060 -2.368 -3.259 1.00 1.00 C ATOM 346 C TYR A 23 0.488 -1.111 -2.587 1.00 1.00 C ATOM 347 O TYR A 23 0.111 -0.013 -2.940 1.00 1.00 O ATOM 348 CB TYR A 23 -0.413 -3.488 -2.271 1.00 1.00 C ATOM 349 CG TYR A 23 -0.684 -4.727 -3.124 1.00 1.00 C ATOM 350 CD1 TYR A 23 0.353 -5.522 -3.544 1.00 1.00 C ATOM 351 CD2 TYR A 23 -1.970 -5.060 -3.481 1.00 1.00 C ATOM 352 CE1 TYR A 23 0.113 -6.642 -4.310 1.00 1.00 C ATOM 353 CE2 TYR A 23 -2.207 -6.174 -4.245 1.00 1.00 C ATOM 354 CZ TYR A 23 -1.175 -6.974 -4.665 1.00 1.00 C ATOM 355 OH TYR A 23 -1.439 -8.103 -5.407 1.00 1.00 O ATOM 0 HA TYR A 23 -0.986 -2.178 -3.802 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.405 -3.665 -1.573 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.288 -3.224 -1.677 1.00 1.00 H new ATOM 0 HD1 TYR A 23 1.367 -5.267 -3.272 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -2.795 -4.442 -3.159 1.00 1.00 H new ATOM 0 HE1 TYR A 23 0.937 -7.261 -4.633 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -3.221 -6.425 -4.520 1.00 1.00 H new ATOM 0 HH TYR A 23 -2.404 -8.175 -5.560 1.00 1.00 H new ATOM 365 N ARG A 24 1.385 -1.302 -1.655 1.00 1.00 N ATOM 366 CA ARG A 24 2.052 -0.242 -0.874 1.00 1.00 C ATOM 367 C ARG A 24 2.349 1.053 -1.636 1.00 1.00 C ATOM 368 O ARG A 24 2.128 2.141 -1.149 1.00 1.00 O ATOM 369 CB ARG A 24 3.322 -0.876 -0.347 1.00 1.00 C ATOM 370 CG ARG A 24 3.906 0.139 0.576 1.00 1.00 C ATOM 371 CD ARG A 24 4.751 -0.484 1.645 1.00 1.00 C ATOM 372 NE ARG A 24 6.148 -0.645 1.144 1.00 1.00 N ATOM 373 CZ ARG A 24 7.167 -0.340 1.896 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.443 0.913 2.098 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.828 -1.340 2.389 1.00 1.00 N ATOM 0 H ARG A 24 1.699 -2.236 -1.393 1.00 1.00 H new ATOM 0 HA ARG A 24 1.378 0.096 -0.087 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.110 -1.809 0.175 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.010 -1.114 -1.158 1.00 1.00 H new ATOM 0 HG2 ARG A 24 4.509 0.843 0.003 1.00 1.00 H new ATOM 0 HG3 ARG A 24 3.102 0.711 1.039 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.743 0.140 2.539 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.341 -1.453 1.929 1.00 1.00 H new ATOM 0 HE ARG A 24 6.307 -0.998 0.200 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.866 1.638 1.671 1.00 1.00 H new ATOM 0 HH12 ARG A 24 8.237 1.172 2.684 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.539 -2.295 2.179 1.00 1.00 H new ATOM 0 HH22 ARG A 24 8.637 -1.171 2.987 1.00 1.00 H new ATOM 389 N LEU A 25 2.812 0.821 -2.837 1.00 1.00 N ATOM 390 CA LEU A 25 3.229 1.882 -3.803 1.00 1.00 C ATOM 391 C LEU A 25 2.215 2.922 -4.165 1.00 1.00 C ATOM 392 O LEU A 25 2.359 4.077 -3.831 1.00 1.00 O ATOM 393 CB LEU A 25 3.661 1.165 -5.078 1.00 1.00 C ATOM 394 CG LEU A 25 4.265 2.099 -6.173 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.608 2.698 -5.714 1.00 1.00 C ATOM 396 CD2 LEU A 25 4.500 1.270 -7.453 1.00 1.00 C ATOM 0 H LEU A 25 2.924 -0.123 -3.208 1.00 1.00 H new ATOM 0 HA LEU A 25 4.014 2.448 -3.300 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.398 0.405 -4.820 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.800 0.645 -5.497 1.00 1.00 H new ATOM 0 HG LEU A 25 3.568 2.916 -6.359 1.00 1.00 H new ATOM 0 HD11 LEU A 25 6.005 3.344 -6.497 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.455 3.281 -4.806 1.00 1.00 H new ATOM 0 HD13 LEU A 25 6.316 1.894 -5.514 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.922 1.909 -8.228 1.00 1.00 H new ATOM 0 HD22 LEU A 25 5.192 0.456 -7.237 1.00 1.00 H new ATOM 0 HD23 LEU A 25 3.552 0.858 -7.799 1.00 1.00 H new ATOM 408 N SER A 26 1.225 2.469 -4.854 1.00 1.00 N ATOM 409 CA SER A 26 0.147 3.408 -5.285 1.00 1.00 C ATOM 410 C SER A 26 -1.220 2.922 -4.906 1.00 1.00 C ATOM 411 O SER A 26 -2.183 3.594 -5.228 1.00 1.00 O ATOM 412 CB SER A 26 0.252 3.622 -6.843 1.00 1.00 C ATOM 413 OG SER A 26 0.856 4.913 -7.031 1.00 1.00 O ATOM 0 H SER A 26 1.104 1.498 -5.142 1.00 1.00 H new ATOM 0 HA SER A 26 0.290 4.356 -4.766 1.00 1.00 H new ATOM 0 HB2 SER A 26 0.855 2.839 -7.304 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.733 3.581 -7.309 1.00 1.00 H new ATOM 0 HG SER A 26 0.649 5.243 -7.930 1.00 1.00 H new ATOM 419 N PHE A 27 -1.263 1.798 -4.240 1.00 1.00 N ATOM 420 CA PHE A 27 -2.616 1.271 -3.835 1.00 1.00 C ATOM 421 C PHE A 27 -2.922 1.451 -2.341 1.00 1.00 C ATOM 422 O PHE A 27 -4.056 1.719 -1.983 1.00 1.00 O ATOM 423 CB PHE A 27 -2.754 -0.227 -4.089 1.00 1.00 C ATOM 424 CG PHE A 27 -2.365 -0.680 -5.509 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.108 -0.433 -6.045 1.00 1.00 C ATOM 426 CD2 PHE A 27 -3.297 -1.373 -6.265 1.00 1.00 C ATOM 427 CE1 PHE A 27 -0.795 -0.877 -7.313 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.988 -1.817 -7.529 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.737 -1.569 -8.049 1.00 1.00 C ATOM 0 H PHE A 27 -0.459 1.235 -3.964 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.305 1.855 -4.445 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.134 -0.762 -3.370 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.787 -0.520 -3.900 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -0.373 0.108 -5.467 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -4.278 -1.567 -5.856 1.00 1.00 H new ATOM 0 HE1 PHE A 27 0.183 -0.684 -7.729 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -3.721 -2.357 -8.110 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.490 -1.919 -9.041 1.00 1.00 H new ATOM 439 N CYS A 28 -1.901 1.301 -1.533 1.00 1.00 N ATOM 440 CA CYS A 28 -2.088 1.439 -0.042 1.00 1.00 C ATOM 441 C CYS A 28 -1.332 2.655 0.501 1.00 1.00 C ATOM 442 O CYS A 28 -0.722 2.647 1.558 1.00 1.00 O ATOM 443 CB CYS A 28 -1.568 0.163 0.649 1.00 1.00 C ATOM 444 SG CYS A 28 -1.395 -1.344 -0.342 1.00 1.00 S ATOM 0 H CYS A 28 -0.949 1.090 -1.832 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.149 1.578 0.164 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.593 0.392 1.078 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.237 -0.061 1.480 1.00 1.00 H new ATOM 449 N ARG A 29 -1.423 3.670 -0.299 1.00 1.00 N ATOM 450 CA ARG A 29 -0.803 4.999 -0.029 1.00 1.00 C ATOM 451 C ARG A 29 -0.670 5.399 1.457 1.00 1.00 C ATOM 452 O ARG A 29 0.403 5.618 1.982 1.00 1.00 O ATOM 453 CB ARG A 29 -1.657 5.983 -0.785 1.00 1.00 C ATOM 454 CG ARG A 29 -1.084 6.098 -2.260 1.00 1.00 C ATOM 455 CD ARG A 29 -2.161 6.430 -3.322 1.00 1.00 C ATOM 456 NE ARG A 29 -1.577 7.370 -4.347 1.00 1.00 N ATOM 457 CZ ARG A 29 -0.808 6.962 -5.323 1.00 1.00 C ATOM 458 NH1 ARG A 29 -1.256 6.076 -6.154 1.00 1.00 N ATOM 459 NH2 ARG A 29 0.385 7.463 -5.436 1.00 1.00 N ATOM 0 H ARG A 29 -1.932 3.633 -1.182 1.00 1.00 H new ATOM 0 HA ARG A 29 0.237 4.975 -0.353 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.695 5.651 -0.804 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.643 6.956 -0.294 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.314 6.870 -2.282 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.601 5.158 -2.527 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -2.506 5.516 -3.805 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -3.029 6.886 -2.846 1.00 1.00 H new ATOM 0 HE ARG A 29 -1.791 8.365 -4.276 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -2.199 5.704 -6.043 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -0.666 5.750 -6.919 1.00 1.00 H new ATOM 0 HH21 ARG A 29 0.709 8.164 -4.769 1.00 1.00 H new ATOM 0 HH22 ARG A 29 0.998 7.156 -6.191 1.00 1.00 H new ATOM 473 N LYS A 30 -1.807 5.458 2.098 1.00 1.00 N ATOM 474 CA LYS A 30 -1.845 5.850 3.551 1.00 1.00 C ATOM 475 C LYS A 30 -1.792 4.566 4.367 1.00 1.00 C ATOM 476 O LYS A 30 -1.036 4.422 5.307 1.00 1.00 O ATOM 477 CB LYS A 30 -3.170 6.576 3.912 1.00 1.00 C ATOM 478 CG LYS A 30 -3.725 7.510 2.791 1.00 1.00 C ATOM 479 CD LYS A 30 -3.485 9.042 3.142 1.00 1.00 C ATOM 480 CE LYS A 30 -2.004 9.555 2.842 1.00 1.00 C ATOM 481 NZ LYS A 30 -1.901 11.032 3.151 1.00 1.00 N ATOM 0 H LYS A 30 -2.716 5.253 1.684 1.00 1.00 H new ATOM 0 HA LYS A 30 -1.010 6.520 3.758 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.926 5.828 4.151 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.011 7.167 4.814 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.241 7.272 1.844 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.792 7.328 2.658 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -4.190 9.649 2.574 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.706 9.201 4.197 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.287 8.997 3.444 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -1.751 9.374 1.797 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -0.934 11.361 2.954 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -2.574 11.558 2.558 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.124 11.193 4.154 1.00 1.00 H new ATOM 495 N THR A 31 -2.651 3.684 3.946 1.00 1.00 N ATOM 496 CA THR A 31 -2.821 2.334 4.542 1.00 1.00 C ATOM 497 C THR A 31 -1.511 1.704 4.951 1.00 1.00 C ATOM 498 O THR A 31 -1.473 1.016 5.957 1.00 1.00 O ATOM 499 CB THR A 31 -3.561 1.441 3.513 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.939 1.729 3.745 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.491 -0.020 3.822 1.00 1.00 C ATOM 0 H THR A 31 -3.280 3.859 3.163 1.00 1.00 H new ATOM 0 HA THR A 31 -3.403 2.431 5.458 1.00 1.00 H new ATOM 0 HB THR A 31 -3.139 1.632 2.526 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.491 1.203 3.129 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.031 -0.580 3.058 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.449 -0.339 3.837 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.942 -0.208 4.796 1.00 1.00 H new ATOM 509 N CYS A 32 -0.476 1.928 4.184 1.00 1.00 N ATOM 510 CA CYS A 32 0.808 1.299 4.596 1.00 1.00 C ATOM 511 C CYS A 32 1.710 2.397 5.131 1.00 1.00 C ATOM 512 O CYS A 32 2.394 2.210 6.119 1.00 1.00 O ATOM 513 CB CYS A 32 1.464 0.605 3.391 1.00 1.00 C ATOM 514 SG CYS A 32 2.829 -0.488 3.871 1.00 1.00 S ATOM 0 H CYS A 32 -0.461 2.490 3.333 1.00 1.00 H new ATOM 0 HA CYS A 32 0.637 0.545 5.365 1.00 1.00 H new ATOM 0 HB2 CYS A 32 0.711 0.026 2.856 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.835 1.361 2.699 1.00 1.00 H new ATOM 519 N GLY A 33 1.684 3.513 4.462 1.00 1.00 N ATOM 520 CA GLY A 33 2.536 4.641 4.916 1.00 1.00 C ATOM 521 C GLY A 33 3.552 4.962 3.856 1.00 1.00 C ATOM 522 O GLY A 33 4.736 4.974 4.132 1.00 1.00 O ATOM 0 H GLY A 33 1.118 3.691 3.632 1.00 1.00 H new ATOM 0 HA2 GLY A 33 1.920 5.516 5.121 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.038 4.379 5.848 1.00 1.00 H new ATOM 526 N THR A 34 3.075 5.203 2.662 1.00 1.00 N ATOM 527 CA THR A 34 4.020 5.537 1.570 1.00 1.00 C ATOM 528 C THR A 34 4.009 7.059 1.313 1.00 1.00 C ATOM 529 O THR A 34 5.075 7.634 1.200 1.00 1.00 O ATOM 530 CB THR A 34 3.615 4.746 0.289 1.00 1.00 C ATOM 531 OG1 THR A 34 2.238 4.406 0.417 1.00 1.00 O ATOM 532 CG2 THR A 34 4.318 3.376 0.253 1.00 1.00 C ATOM 0 H THR A 34 2.088 5.182 2.404 1.00 1.00 H new ATOM 0 HA THR A 34 5.034 5.253 1.852 1.00 1.00 H new ATOM 0 HB THR A 34 3.861 5.354 -0.581 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.058 3.580 -0.078 1.00 1.00 H new ATOM 0 HG21 THR A 34 4.023 2.839 -0.648 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.398 3.521 0.251 1.00 1.00 H new ATOM 0 HG23 THR A 34 4.031 2.797 1.131 1.00 1.00 H new ATOM 540 N CYS A 35 2.858 7.682 1.221 1.00 1.00 N ATOM 541 CA CYS A 35 2.765 9.147 0.972 1.00 1.00 C ATOM 542 C CYS A 35 1.870 9.858 2.030 1.00 1.00 C ATOM 543 O CYS A 35 1.239 9.134 2.786 1.00 1.00 O ATOM 544 CB CYS A 35 2.200 9.279 -0.420 1.00 1.00 C ATOM 545 SG CYS A 35 0.785 8.206 -0.770 1.00 1.00 S ATOM 546 OXT CYS A 35 1.852 11.083 2.025 1.00 1.00 O ATOM 0 H CYS A 35 1.955 7.217 1.312 1.00 1.00 H new ATOM 0 HA CYS A 35 3.739 9.630 1.056 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.900 10.315 -0.579 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.989 9.062 -1.139 1.00 1.00 H new