USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 199 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 12 CYS SG : rot 87:sc= 2.09 USER MOD Set 1.2: A 15 CYS SG : rot -36:sc= -3.56! USER MOD Set 1.3: A 28 HIS : no HD1:sc= -2.95 K(o=-4.5,f=-8.1) USER MOD Set 1.4: A 29 MET CE :methyl -165:sc= -0.0559 (180deg=-0.43) USER MOD Single : A 8 LYS NZ :NH3+ 176:sc= -0.366 (180deg=-0.386) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -1.88! (180deg=-2.03) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 170:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc=-0.00803 (180deg=-0.175) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0816 K(o=-0.082,f=-1.5) USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= -0.0147 (180deg=-0.179) USER MOD Single : A 30 ASN : amide:sc= 0.605 K(o=0.6,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.459 -13.635 0.536 1.00 0.00 N ATOM 67 CA LYS A 8 -3.915 -12.252 0.618 1.00 0.00 C ATOM 68 C LYS A 8 -4.037 -11.635 -0.771 1.00 0.00 C ATOM 69 O LYS A 8 -3.259 -11.930 -1.678 1.00 0.00 O ATOM 70 CB LYS A 8 -2.951 -11.425 1.472 1.00 0.00 C ATOM 71 CG LYS A 8 -3.059 -11.710 2.960 1.00 0.00 C ATOM 72 CD LYS A 8 -2.252 -12.936 3.354 1.00 0.00 C ATOM 73 CE LYS A 8 -0.802 -12.579 3.644 1.00 0.00 C ATOM 74 NZ LYS A 8 -0.656 -11.866 4.942 1.00 0.00 N ATOM 0 HA LYS A 8 -4.900 -12.248 1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.930 -11.622 1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.142 -10.366 1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.707 -10.846 3.523 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.105 -11.861 3.227 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.697 -13.398 4.235 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.293 -13.673 2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.200 -13.488 3.659 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.414 -11.953 2.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.352 -11.700 5.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.154 -10.954 4.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.064 -12.445 5.704 1.00 0.00 H new ATOM 88 N PRO A 9 -5.036 -10.757 -0.944 1.00 0.00 N ATOM 89 CA PRO A 9 -5.282 -10.079 -2.220 1.00 0.00 C ATOM 90 C PRO A 9 -4.198 -9.060 -2.554 1.00 0.00 C ATOM 91 O PRO A 9 -3.744 -8.973 -3.695 1.00 0.00 O ATOM 92 CB PRO A 9 -6.624 -9.378 -1.997 1.00 0.00 C ATOM 93 CG PRO A 9 -6.708 -9.181 -0.522 1.00 0.00 C ATOM 94 CD PRO A 9 -6.003 -10.358 0.093 1.00 0.00 C ATOM 0 HA PRO A 9 -5.284 -10.776 -3.058 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.666 -8.426 -2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.453 -9.984 -2.363 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.235 -8.245 -0.226 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.746 -9.132 -0.193 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.505 -10.087 1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.697 -11.165 0.327 1.00 0.00 H new ATOM 102 N PHE A 10 -3.786 -8.292 -1.551 1.00 0.00 N ATOM 103 CA PHE A 10 -2.755 -7.278 -1.738 1.00 0.00 C ATOM 104 C PHE A 10 -1.529 -7.584 -0.882 1.00 0.00 C ATOM 105 O PHE A 10 -1.586 -7.529 0.347 1.00 0.00 O ATOM 106 CB PHE A 10 -3.302 -5.893 -1.388 1.00 0.00 C ATOM 107 CG PHE A 10 -4.640 -5.603 -2.006 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.728 -5.058 -3.276 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.810 -5.876 -1.315 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.958 -4.791 -3.848 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.043 -5.612 -1.881 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.117 -5.067 -3.149 1.00 0.00 C ATOM 0 H PHE A 10 -4.150 -8.353 -0.600 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.456 -7.289 -2.786 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.385 -5.807 -0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.588 -5.136 -1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.825 -4.839 -3.826 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.758 -6.300 -0.323 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.013 -4.367 -4.840 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.948 -5.831 -1.333 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.079 -4.857 -3.592 1.00 0.00 H new ATOM 122 N LYS A 11 -0.421 -7.908 -1.540 1.00 0.00 N ATOM 123 CA LYS A 11 0.819 -8.223 -0.842 1.00 0.00 C ATOM 124 C LYS A 11 1.942 -7.288 -1.279 1.00 0.00 C ATOM 125 O LYS A 11 2.480 -7.420 -2.379 1.00 0.00 O ATOM 126 CB LYS A 11 1.221 -9.677 -1.103 1.00 0.00 C ATOM 127 CG LYS A 11 2.689 -9.959 -0.836 1.00 0.00 C ATOM 128 CD LYS A 11 3.004 -9.921 0.650 1.00 0.00 C ATOM 129 CE LYS A 11 2.819 -11.286 1.295 1.00 0.00 C ATOM 130 NZ LYS A 11 2.927 -11.218 2.778 1.00 0.00 N ATOM 0 H LYS A 11 -0.357 -7.959 -2.557 1.00 0.00 H new ATOM 0 HA LYS A 11 0.650 -8.085 0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.614 -10.331 -0.477 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.994 -9.928 -2.139 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.952 -10.937 -1.239 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.302 -9.224 -1.358 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.030 -9.584 0.797 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.357 -9.195 1.142 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.844 -11.688 1.020 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.569 -11.975 0.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.050 -12.177 3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.746 -10.632 3.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.061 -10.797 3.170 1.00 0.00 H new ATOM 144 N CYS A 12 2.293 -6.345 -0.412 1.00 0.00 N ATOM 145 CA CYS A 12 3.352 -5.388 -0.708 1.00 0.00 C ATOM 146 C CYS A 12 4.456 -6.039 -1.537 1.00 0.00 C ATOM 147 O CYS A 12 4.940 -7.121 -1.205 1.00 0.00 O ATOM 148 CB CYS A 12 3.938 -4.826 0.589 1.00 0.00 C ATOM 149 SG CYS A 12 5.135 -3.476 0.341 1.00 0.00 S ATOM 0 H CYS A 12 1.859 -6.223 0.503 1.00 0.00 H new ATOM 0 HA CYS A 12 2.919 -4.572 -1.287 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.123 -4.464 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.426 -5.634 1.135 1.00 0.00 H new ATOM 0 HG CYS A 12 4.503 -2.342 0.279 1.00 0.00 H new ATOM 154 N SER A 13 4.849 -5.371 -2.617 1.00 0.00 N ATOM 155 CA SER A 13 5.893 -5.885 -3.495 1.00 0.00 C ATOM 156 C SER A 13 7.277 -5.542 -2.953 1.00 0.00 C ATOM 157 O SER A 13 8.290 -5.759 -3.621 1.00 0.00 O ATOM 158 CB SER A 13 5.729 -5.314 -4.905 1.00 0.00 C ATOM 159 OG SER A 13 4.623 -5.901 -5.568 1.00 0.00 O ATOM 0 H SER A 13 4.460 -4.473 -2.905 1.00 0.00 H new ATOM 0 HA SER A 13 5.797 -6.970 -3.536 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.592 -4.234 -4.850 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.638 -5.491 -5.480 1.00 0.00 H new ATOM 0 HG SER A 13 4.539 -5.518 -6.466 1.00 0.00 H new ATOM 165 N LEU A 14 7.313 -5.006 -1.738 1.00 0.00 N ATOM 166 CA LEU A 14 8.573 -4.632 -1.104 1.00 0.00 C ATOM 167 C LEU A 14 8.892 -5.562 0.062 1.00 0.00 C ATOM 168 O LEU A 14 9.992 -6.109 0.151 1.00 0.00 O ATOM 169 CB LEU A 14 8.510 -3.184 -0.614 1.00 0.00 C ATOM 170 CG LEU A 14 7.794 -2.195 -1.534 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.624 -0.851 -0.844 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.558 -2.032 -2.840 1.00 0.00 C ATOM 0 H LEU A 14 6.485 -4.821 -1.172 1.00 0.00 H new ATOM 0 HA LEU A 14 9.366 -4.724 -1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.014 -3.171 0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.529 -2.830 -0.456 1.00 0.00 H new ATOM 0 HG LEU A 14 6.805 -2.592 -1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.112 -0.160 -1.514 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.034 -0.980 0.064 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.603 -0.448 -0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.034 -1.324 -3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.560 -1.658 -2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.628 -2.996 -3.343 1.00 0.00 H new ATOM 184 N CYS A 15 7.923 -5.739 0.954 1.00 0.00 N ATOM 185 CA CYS A 15 8.100 -6.604 2.114 1.00 0.00 C ATOM 186 C CYS A 15 7.012 -7.673 2.166 1.00 0.00 C ATOM 187 O CYS A 15 6.193 -7.783 1.254 1.00 0.00 O ATOM 188 CB CYS A 15 8.079 -5.777 3.401 1.00 0.00 C ATOM 189 SG CYS A 15 6.477 -4.982 3.749 1.00 0.00 S ATOM 0 H CYS A 15 7.007 -5.295 0.895 1.00 0.00 H new ATOM 0 HA CYS A 15 9.067 -7.098 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.342 -6.422 4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.848 -5.007 3.338 1.00 0.00 H new ATOM 0 HG CYS A 15 5.930 -4.602 2.633 1.00 0.00 H new ATOM 194 N GLU A 16 7.011 -8.457 3.239 1.00 0.00 N ATOM 195 CA GLU A 16 6.024 -9.517 3.409 1.00 0.00 C ATOM 196 C GLU A 16 4.737 -8.969 4.019 1.00 0.00 C ATOM 197 O GLU A 16 3.993 -9.694 4.681 1.00 0.00 O ATOM 198 CB GLU A 16 6.587 -10.631 4.294 1.00 0.00 C ATOM 199 CG GLU A 16 5.778 -11.916 4.243 1.00 0.00 C ATOM 200 CD GLU A 16 6.562 -13.119 4.731 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.688 -13.334 4.236 1.00 0.00 O ATOM 202 OE2 GLU A 16 6.049 -13.845 5.608 1.00 0.00 O ATOM 0 H GLU A 16 7.682 -8.378 4.003 1.00 0.00 H new ATOM 0 HA GLU A 16 5.794 -9.926 2.425 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.611 -10.844 3.988 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.629 -10.279 5.325 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.881 -11.801 4.851 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.448 -12.093 3.219 1.00 0.00 H new ATOM 209 N TYR A 17 4.481 -7.686 3.791 1.00 0.00 N ATOM 210 CA TYR A 17 3.286 -7.039 4.320 1.00 0.00 C ATOM 211 C TYR A 17 2.114 -7.185 3.353 1.00 0.00 C ATOM 212 O TYR A 17 2.226 -6.859 2.172 1.00 0.00 O ATOM 213 CB TYR A 17 3.558 -5.559 4.589 1.00 0.00 C ATOM 214 CG TYR A 17 2.379 -4.825 5.188 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.354 -4.345 4.382 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.291 -4.611 6.558 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.275 -3.673 4.924 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.215 -3.942 7.108 1.00 0.00 C ATOM 219 CZ TYR A 17 0.210 -3.475 6.288 1.00 0.00 C ATOM 220 OH TYR A 17 -0.863 -2.807 6.832 1.00 0.00 O ATOM 0 H TYR A 17 5.085 -7.073 3.243 1.00 0.00 H new ATOM 0 HA TYR A 17 3.024 -7.529 5.258 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.410 -5.472 5.263 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.840 -5.074 3.654 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.401 -4.500 3.314 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.077 -4.974 7.204 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.513 -3.305 4.284 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.161 -3.786 8.175 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.756 -2.753 7.805 1.00 0.00 H new ATOM 230 N ALA A 18 0.991 -7.676 3.865 1.00 0.00 N ATOM 231 CA ALA A 18 -0.203 -7.863 3.049 1.00 0.00 C ATOM 232 C ALA A 18 -1.468 -7.612 3.862 1.00 0.00 C ATOM 233 O ALA A 18 -1.462 -7.716 5.089 1.00 0.00 O ATOM 234 CB ALA A 18 -0.223 -9.264 2.456 1.00 0.00 C ATOM 0 H ALA A 18 0.882 -7.952 4.841 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.175 -7.137 2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.120 -9.390 1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.660 -9.408 1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.223 -10.000 3.260 1.00 0.00 H new ATOM 240 N THR A 19 -2.554 -7.279 3.171 1.00 0.00 N ATOM 241 CA THR A 19 -3.827 -7.011 3.828 1.00 0.00 C ATOM 242 C THR A 19 -4.994 -7.211 2.869 1.00 0.00 C ATOM 243 O THR A 19 -4.865 -6.989 1.665 1.00 0.00 O ATOM 244 CB THR A 19 -3.878 -5.578 4.390 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.165 -5.322 4.964 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.592 -4.558 3.298 1.00 0.00 C ATOM 0 H THR A 19 -2.577 -7.188 2.155 1.00 0.00 H new ATOM 0 HA THR A 19 -3.913 -7.720 4.652 1.00 0.00 H new ATOM 0 HB THR A 19 -3.112 -5.486 5.161 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.140 -4.476 5.459 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.634 -3.553 3.719 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.600 -4.737 2.884 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.337 -4.652 2.508 1.00 0.00 H new ATOM 254 N ARG A 20 -6.133 -7.630 3.410 1.00 0.00 N ATOM 255 CA ARG A 20 -7.324 -7.860 2.601 1.00 0.00 C ATOM 256 C ARG A 20 -7.850 -6.549 2.023 1.00 0.00 C ATOM 257 O ARG A 20 -8.258 -6.490 0.863 1.00 0.00 O ATOM 258 CB ARG A 20 -8.413 -8.535 3.437 1.00 0.00 C ATOM 259 CG ARG A 20 -8.171 -10.017 3.670 1.00 0.00 C ATOM 260 CD ARG A 20 -8.729 -10.858 2.533 1.00 0.00 C ATOM 261 NE ARG A 20 -8.795 -12.275 2.881 1.00 0.00 N ATOM 262 CZ ARG A 20 -9.807 -12.823 3.543 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.834 -12.078 3.927 1.00 0.00 N ATOM 264 NH2 ARG A 20 -9.794 -14.120 3.823 1.00 0.00 N ATOM 0 H ARG A 20 -6.256 -7.817 4.405 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.050 -8.517 1.776 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.484 -8.031 4.401 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.374 -8.406 2.939 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.101 -10.201 3.769 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.635 -10.319 4.609 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.726 -10.502 2.274 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.105 -10.731 1.648 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.021 -12.877 2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.848 -11.081 3.714 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.610 -12.502 4.435 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.006 -14.697 3.530 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.572 -14.540 4.332 1.00 0.00 H new ATOM 278 N SER A 21 -7.839 -5.502 2.841 1.00 0.00 N ATOM 279 CA SER A 21 -8.319 -4.193 2.413 1.00 0.00 C ATOM 280 C SER A 21 -7.184 -3.367 1.813 1.00 0.00 C ATOM 281 O SER A 21 -6.164 -3.130 2.460 1.00 0.00 O ATOM 282 CB SER A 21 -8.941 -3.444 3.593 1.00 0.00 C ATOM 283 OG SER A 21 -10.240 -3.933 3.879 1.00 0.00 O ATOM 0 H SER A 21 -7.503 -5.534 3.804 1.00 0.00 H new ATOM 0 HA SER A 21 -9.079 -4.345 1.646 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.306 -3.553 4.472 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.992 -2.379 3.366 1.00 0.00 H new ATOM 0 HG SER A 21 -10.616 -3.440 4.638 1.00 0.00 H new ATOM 289 N LYS A 22 -7.370 -2.932 0.572 1.00 0.00 N ATOM 290 CA LYS A 22 -6.365 -2.132 -0.118 1.00 0.00 C ATOM 291 C LYS A 22 -6.076 -0.844 0.647 1.00 0.00 C ATOM 292 O LYS A 22 -4.919 -0.476 0.848 1.00 0.00 O ATOM 293 CB LYS A 22 -6.832 -1.802 -1.537 1.00 0.00 C ATOM 294 CG LYS A 22 -8.056 -0.903 -1.581 1.00 0.00 C ATOM 295 CD LYS A 22 -8.716 -0.927 -2.949 1.00 0.00 C ATOM 296 CE LYS A 22 -7.963 -0.062 -3.947 1.00 0.00 C ATOM 297 NZ LYS A 22 -8.126 1.390 -3.657 1.00 0.00 N ATOM 0 H LYS A 22 -8.208 -3.120 0.023 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.446 -2.716 -0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.017 -1.319 -2.076 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.055 -2.731 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.772 -1.225 -0.825 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.768 0.118 -1.333 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.759 -1.953 -3.315 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.744 -0.575 -2.864 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.904 -0.320 -3.925 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.322 -0.274 -4.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.838 1.945 -4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.122 1.590 -3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.531 1.651 -2.844 1.00 0.00 H new ATOM 311 N SER A 23 -7.136 -0.164 1.072 1.00 0.00 N ATOM 312 CA SER A 23 -6.996 1.084 1.813 1.00 0.00 C ATOM 313 C SER A 23 -5.884 0.978 2.852 1.00 0.00 C ATOM 314 O SER A 23 -5.067 1.886 2.998 1.00 0.00 O ATOM 315 CB SER A 23 -8.316 1.447 2.497 1.00 0.00 C ATOM 316 OG SER A 23 -8.777 0.383 3.311 1.00 0.00 O ATOM 0 H SER A 23 -8.101 -0.456 0.916 1.00 0.00 H new ATOM 0 HA SER A 23 -6.734 1.870 1.105 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.180 2.342 3.105 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.067 1.684 1.743 1.00 0.00 H new ATOM 0 HG SER A 23 -9.621 0.640 3.738 1.00 0.00 H new ATOM 322 N ASN A 24 -5.861 -0.139 3.572 1.00 0.00 N ATOM 323 CA ASN A 24 -4.851 -0.366 4.599 1.00 0.00 C ATOM 324 C ASN A 24 -3.451 -0.367 3.993 1.00 0.00 C ATOM 325 O ASN A 24 -2.603 0.449 4.359 1.00 0.00 O ATOM 326 CB ASN A 24 -5.110 -1.693 5.315 1.00 0.00 C ATOM 327 CG ASN A 24 -6.267 -1.606 6.292 1.00 0.00 C ATOM 328 OD1 ASN A 24 -7.429 -1.735 5.907 1.00 0.00 O ATOM 329 ND2 ASN A 24 -5.953 -1.387 7.563 1.00 0.00 N ATOM 0 H ASN A 24 -6.530 -0.901 3.463 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.915 0.447 5.322 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.319 -2.467 4.576 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.209 -1.997 5.849 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.689 -1.319 8.266 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.976 -1.286 7.837 1.00 0.00 H new ATOM 336 N LEU A 25 -3.214 -1.288 3.065 1.00 0.00 N ATOM 337 CA LEU A 25 -1.917 -1.396 2.407 1.00 0.00 C ATOM 338 C LEU A 25 -1.406 -0.023 1.983 1.00 0.00 C ATOM 339 O LEU A 25 -0.246 0.319 2.217 1.00 0.00 O ATOM 340 CB LEU A 25 -2.016 -2.315 1.188 1.00 0.00 C ATOM 341 CG LEU A 25 -0.741 -2.470 0.359 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.454 -2.733 1.262 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.899 -3.590 -0.658 1.00 0.00 C ATOM 0 H LEU A 25 -3.904 -1.971 2.751 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.210 -1.822 3.119 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.327 -3.303 1.527 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.805 -1.938 0.537 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.566 -1.539 -0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.352 -2.841 0.654 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.580 -1.898 1.951 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.287 -3.649 1.829 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.018 -3.686 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.099 -4.527 -0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.729 -3.361 -1.326 1.00 0.00 H new ATOM 355 N LYS A 26 -2.279 0.762 1.361 1.00 0.00 N ATOM 356 CA LYS A 26 -1.918 2.099 0.907 1.00 0.00 C ATOM 357 C LYS A 26 -1.196 2.871 2.007 1.00 0.00 C ATOM 358 O LYS A 26 -0.186 3.528 1.757 1.00 0.00 O ATOM 359 CB LYS A 26 -3.168 2.865 0.468 1.00 0.00 C ATOM 360 CG LYS A 26 -2.865 4.211 -0.169 1.00 0.00 C ATOM 361 CD LYS A 26 -2.822 5.321 0.868 1.00 0.00 C ATOM 362 CE LYS A 26 -4.219 5.806 1.223 1.00 0.00 C ATOM 363 NZ LYS A 26 -4.834 6.588 0.115 1.00 0.00 N ATOM 0 H LYS A 26 -3.243 0.495 1.160 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.244 1.997 0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.727 2.255 -0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.812 3.019 1.334 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.909 4.161 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.624 4.440 -0.917 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.321 4.961 1.767 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.232 6.154 0.486 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.852 4.950 1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.172 6.423 2.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.639 7.136 0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.127 7.237 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.166 5.938 -0.626 1.00 0.00 H new ATOM 377 N ALA A 27 -1.721 2.786 3.225 1.00 0.00 N ATOM 378 CA ALA A 27 -1.124 3.473 4.363 1.00 0.00 C ATOM 379 C ALA A 27 0.232 2.872 4.718 1.00 0.00 C ATOM 380 O ALA A 27 1.125 3.571 5.200 1.00 0.00 O ATOM 381 CB ALA A 27 -2.059 3.417 5.563 1.00 0.00 C ATOM 0 H ALA A 27 -2.558 2.248 3.449 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.968 4.516 4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.600 3.934 6.406 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.003 3.900 5.311 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.244 2.377 5.832 1.00 0.00 H new ATOM 387 N HIS A 28 0.380 1.573 4.478 1.00 0.00 N ATOM 388 CA HIS A 28 1.628 0.879 4.773 1.00 0.00 C ATOM 389 C HIS A 28 2.717 1.273 3.780 1.00 0.00 C ATOM 390 O HIS A 28 3.856 1.536 4.165 1.00 0.00 O ATOM 391 CB HIS A 28 1.414 -0.635 4.738 1.00 0.00 C ATOM 392 CG HIS A 28 2.650 -1.407 4.392 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.545 -1.860 5.338 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.137 -1.807 3.194 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.529 -2.503 4.737 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.305 -2.486 3.435 1.00 0.00 N ATOM 0 H HIS A 28 -0.349 0.980 4.080 1.00 0.00 H new ATOM 0 HA HIS A 28 1.950 1.171 5.773 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.050 -0.965 5.711 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.635 -0.867 4.011 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.689 -1.625 2.228 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.374 -2.965 5.227 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.903 -2.909 2.725 1.00 0.00 H new ATOM 404 N MET A 29 2.359 1.312 2.501 1.00 0.00 N ATOM 405 CA MET A 29 3.306 1.674 1.453 1.00 0.00 C ATOM 406 C MET A 29 3.976 3.009 1.765 1.00 0.00 C ATOM 407 O MET A 29 5.157 3.202 1.478 1.00 0.00 O ATOM 408 CB MET A 29 2.597 1.750 0.099 1.00 0.00 C ATOM 409 CG MET A 29 1.910 0.455 -0.300 1.00 0.00 C ATOM 410 SD MET A 29 3.034 -0.955 -0.307 1.00 0.00 S ATOM 411 CE MET A 29 4.204 -0.448 -1.565 1.00 0.00 C ATOM 0 H MET A 29 1.420 1.097 2.165 1.00 0.00 H new ATOM 0 HA MET A 29 4.075 0.902 1.409 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.857 2.550 0.130 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.324 2.018 -0.668 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.089 0.257 0.389 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.473 0.571 -1.292 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.798 -1.307 -1.877 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.665 -0.049 -2.424 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.862 0.321 -1.161 1.00 0.00 H new ATOM 421 N ASN A 30 3.215 3.925 2.353 1.00 0.00 N ATOM 422 CA ASN A 30 3.736 5.242 2.702 1.00 0.00 C ATOM 423 C ASN A 30 5.061 5.122 3.449 1.00 0.00 C ATOM 424 O ASN A 30 5.956 5.951 3.284 1.00 0.00 O ATOM 425 CB ASN A 30 2.723 6.004 3.559 1.00 0.00 C ATOM 426 CG ASN A 30 1.763 6.828 2.722 1.00 0.00 C ATOM 427 OD1 ASN A 30 1.774 8.057 2.775 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.925 6.151 1.945 1.00 0.00 N ATOM 0 H ASN A 30 2.236 3.780 2.598 1.00 0.00 H new ATOM 0 HA ASN A 30 3.908 5.793 1.778 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.157 5.296 4.164 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.255 6.660 4.249 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.255 6.651 1.360 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.951 5.131 1.933 1.00 0.00 H new ATOM 435 N ARG A 31 5.179 4.083 4.270 1.00 0.00 N ATOM 436 CA ARG A 31 6.394 3.855 5.043 1.00 0.00 C ATOM 437 C ARG A 31 7.588 3.618 4.122 1.00 0.00 C ATOM 438 O ARG A 31 8.698 4.076 4.397 1.00 0.00 O ATOM 439 CB ARG A 31 6.212 2.657 5.977 1.00 0.00 C ATOM 440 CG ARG A 31 5.253 2.921 7.126 1.00 0.00 C ATOM 441 CD ARG A 31 3.824 2.561 6.753 1.00 0.00 C ATOM 442 NE ARG A 31 2.922 2.640 7.899 1.00 0.00 N ATOM 443 CZ ARG A 31 2.900 1.743 8.879 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.725 0.706 8.853 1.00 0.00 N ATOM 445 NH2 ARG A 31 2.051 1.884 9.889 1.00 0.00 N ATOM 0 H ARG A 31 4.448 3.386 4.417 1.00 0.00 H new ATOM 0 HA ARG A 31 6.588 4.747 5.639 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.848 1.808 5.398 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.183 2.373 6.383 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.559 2.342 7.997 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.303 3.973 7.408 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.474 3.233 5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.800 1.552 6.342 1.00 0.00 H new ATOM 0 HE ARG A 31 2.274 3.426 7.950 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.380 0.594 8.079 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.705 0.019 9.607 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.415 2.681 9.913 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.034 1.195 10.641 1.00 0.00 H new