USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 80:sc= 1.03 USER MOD Set 1.2: A 15 CYS SG : rot -42:sc= -3.31! USER MOD Set 1.3: A 28 HIS : no HD1:sc= -2.22 K(o=-4.6,f=-5.7) USER MOD Set 1.4: A 29 MET CE :methyl -163:sc= -0.0864 (180deg=-0.491) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= -0.0891 (180deg=-1.01) USER MOD Single : A 13 SER OG : rot -31:sc= 0.875 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 150:sc= -0.108 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.966 K(o=-0.97,f=-2.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.589 -13.738 0.142 1.00 0.00 N ATOM 67 CA LYS A 8 -3.970 -12.341 0.317 1.00 0.00 C ATOM 68 C LYS A 8 -4.145 -11.651 -1.032 1.00 0.00 C ATOM 69 O LYS A 8 -3.424 -11.921 -1.993 1.00 0.00 O ATOM 70 CB LYS A 8 -2.915 -11.604 1.146 1.00 0.00 C ATOM 71 CG LYS A 8 -2.843 -12.068 2.590 1.00 0.00 C ATOM 72 CD LYS A 8 -1.855 -13.209 2.761 1.00 0.00 C ATOM 73 CE LYS A 8 -2.040 -13.911 4.097 1.00 0.00 C ATOM 74 NZ LYS A 8 -1.323 -13.208 5.197 1.00 0.00 N ATOM 0 HA LYS A 8 -4.923 -12.314 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.939 -11.740 0.680 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.131 -10.536 1.127 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.550 -11.233 3.227 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.831 -12.389 2.920 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.983 -13.927 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.838 -12.825 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.103 -13.967 4.334 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.676 -14.936 4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.474 -13.718 6.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.306 -13.177 4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.688 -12.238 5.285 1.00 0.00 H new ATOM 88 N PRO A 9 -5.125 -10.738 -1.108 1.00 0.00 N ATOM 89 CA PRO A 9 -5.416 -9.989 -2.334 1.00 0.00 C ATOM 90 C PRO A 9 -4.319 -8.985 -2.674 1.00 0.00 C ATOM 91 O PRO A 9 -3.900 -8.876 -3.826 1.00 0.00 O ATOM 92 CB PRO A 9 -6.722 -9.263 -2.005 1.00 0.00 C ATOM 93 CG PRO A 9 -6.723 -9.140 -0.520 1.00 0.00 C ATOM 94 CD PRO A 9 -6.023 -10.366 -0.002 1.00 0.00 C ATOM 0 HA PRO A 9 -5.483 -10.642 -3.204 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.762 -8.284 -2.483 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.587 -9.825 -2.356 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.208 -8.233 -0.203 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.741 -9.079 -0.134 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.469 -10.156 0.913 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.728 -11.164 0.229 1.00 0.00 H new ATOM 102 N PHE A 10 -3.859 -8.255 -1.664 1.00 0.00 N ATOM 103 CA PHE A 10 -2.811 -7.259 -1.857 1.00 0.00 C ATOM 104 C PHE A 10 -1.583 -7.592 -1.015 1.00 0.00 C ATOM 105 O PHE A 10 -1.629 -7.549 0.215 1.00 0.00 O ATOM 106 CB PHE A 10 -3.330 -5.866 -1.495 1.00 0.00 C ATOM 107 CG PHE A 10 -4.681 -5.560 -2.074 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.802 -5.076 -3.367 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.831 -5.755 -1.326 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.044 -4.794 -3.903 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.076 -5.476 -1.857 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.182 -4.993 -3.147 1.00 0.00 C ATOM 0 H PHE A 10 -4.195 -8.334 -0.704 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.522 -7.270 -2.908 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.380 -5.777 -0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.617 -5.119 -1.844 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.915 -4.917 -3.963 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.753 -6.129 -0.316 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.124 -4.418 -4.912 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.965 -5.635 -1.264 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.154 -4.771 -3.563 1.00 0.00 H new ATOM 122 N LYS A 11 -0.485 -7.924 -1.686 1.00 0.00 N ATOM 123 CA LYS A 11 0.757 -8.264 -1.001 1.00 0.00 C ATOM 124 C LYS A 11 1.894 -7.353 -1.454 1.00 0.00 C ATOM 125 O LYS A 11 2.396 -7.478 -2.571 1.00 0.00 O ATOM 126 CB LYS A 11 1.124 -9.726 -1.264 1.00 0.00 C ATOM 127 CG LYS A 11 1.916 -10.366 -0.137 1.00 0.00 C ATOM 128 CD LYS A 11 3.362 -9.900 -0.136 1.00 0.00 C ATOM 129 CE LYS A 11 4.239 -10.800 -0.993 1.00 0.00 C ATOM 130 NZ LYS A 11 4.254 -10.366 -2.417 1.00 0.00 N ATOM 0 H LYS A 11 -0.430 -7.965 -2.704 1.00 0.00 H new ATOM 0 HA LYS A 11 0.605 -8.121 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.210 -10.298 -1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.704 -9.786 -2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.453 -10.121 0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.883 -11.451 -0.238 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.416 -8.877 -0.508 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.741 -9.888 0.886 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.256 -10.796 -0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.877 -11.826 -0.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.154 -10.647 -2.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.466 -10.815 -2.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.153 -9.332 -2.466 1.00 0.00 H new ATOM 144 N CYS A 12 2.297 -6.438 -0.579 1.00 0.00 N ATOM 145 CA CYS A 12 3.376 -5.507 -0.888 1.00 0.00 C ATOM 146 C CYS A 12 4.464 -6.189 -1.712 1.00 0.00 C ATOM 147 O CYS A 12 4.979 -7.240 -1.330 1.00 0.00 O ATOM 148 CB CYS A 12 3.975 -4.943 0.402 1.00 0.00 C ATOM 149 SG CYS A 12 5.237 -3.657 0.135 1.00 0.00 S ATOM 0 H CYS A 12 1.893 -6.321 0.350 1.00 0.00 H new ATOM 0 HA CYS A 12 2.960 -4.689 -1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.172 -4.528 1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.419 -5.760 0.972 1.00 0.00 H new ATOM 0 HG CYS A 12 4.654 -2.521 -0.109 1.00 0.00 H new ATOM 154 N SER A 13 4.808 -5.583 -2.844 1.00 0.00 N ATOM 155 CA SER A 13 5.832 -6.133 -3.724 1.00 0.00 C ATOM 156 C SER A 13 7.229 -5.827 -3.191 1.00 0.00 C ATOM 157 O SER A 13 8.230 -6.070 -3.865 1.00 0.00 O ATOM 158 CB SER A 13 5.678 -5.567 -5.137 1.00 0.00 C ATOM 159 OG SER A 13 6.624 -6.141 -6.022 1.00 0.00 O ATOM 0 H SER A 13 4.393 -4.711 -3.173 1.00 0.00 H new ATOM 0 HA SER A 13 5.704 -7.215 -3.757 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.669 -5.761 -5.502 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.806 -4.485 -5.115 1.00 0.00 H new ATOM 0 HG SER A 13 7.441 -6.364 -5.528 1.00 0.00 H new ATOM 165 N LEU A 14 7.287 -5.292 -1.977 1.00 0.00 N ATOM 166 CA LEU A 14 8.560 -4.951 -1.351 1.00 0.00 C ATOM 167 C LEU A 14 8.863 -5.890 -0.187 1.00 0.00 C ATOM 168 O LEU A 14 9.920 -6.519 -0.142 1.00 0.00 O ATOM 169 CB LEU A 14 8.538 -3.502 -0.861 1.00 0.00 C ATOM 170 CG LEU A 14 7.858 -2.491 -1.784 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.762 -1.132 -1.109 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.611 -2.382 -3.102 1.00 0.00 C ATOM 0 H LEU A 14 6.468 -5.085 -1.406 1.00 0.00 H new ATOM 0 HA LEU A 14 9.346 -5.063 -2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.037 -3.474 0.107 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.566 -3.180 -0.697 1.00 0.00 H new ATOM 0 HG LEU A 14 6.847 -2.842 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.275 -0.425 -1.781 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.179 -1.221 -0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.763 -0.774 -0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.113 -1.658 -3.747 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.633 -2.055 -2.911 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.627 -3.355 -3.593 1.00 0.00 H new ATOM 184 N CYS A 15 7.928 -5.980 0.752 1.00 0.00 N ATOM 185 CA CYS A 15 8.092 -6.843 1.916 1.00 0.00 C ATOM 186 C CYS A 15 6.977 -7.881 1.986 1.00 0.00 C ATOM 187 O CYS A 15 6.134 -7.961 1.093 1.00 0.00 O ATOM 188 CB CYS A 15 8.108 -6.008 3.198 1.00 0.00 C ATOM 189 SG CYS A 15 6.532 -5.167 3.556 1.00 0.00 S ATOM 0 H CYS A 15 7.048 -5.465 0.730 1.00 0.00 H new ATOM 0 HA CYS A 15 9.044 -7.365 1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.361 -6.655 4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.898 -5.260 3.122 1.00 0.00 H new ATOM 0 HG CYS A 15 6.048 -4.666 2.458 1.00 0.00 H new ATOM 194 N GLU A 16 6.979 -8.674 3.053 1.00 0.00 N ATOM 195 CA GLU A 16 5.967 -9.707 3.238 1.00 0.00 C ATOM 196 C GLU A 16 4.713 -9.131 3.889 1.00 0.00 C ATOM 197 O GLU A 16 3.971 -9.840 4.568 1.00 0.00 O ATOM 198 CB GLU A 16 6.522 -10.847 4.096 1.00 0.00 C ATOM 199 CG GLU A 16 5.854 -12.186 3.834 1.00 0.00 C ATOM 200 CD GLU A 16 6.584 -13.341 4.493 1.00 0.00 C ATOM 201 OE1 GLU A 16 6.867 -13.248 5.706 1.00 0.00 O ATOM 202 OE2 GLU A 16 6.871 -14.337 3.797 1.00 0.00 O ATOM 0 H GLU A 16 7.670 -8.621 3.802 1.00 0.00 H new ATOM 0 HA GLU A 16 5.699 -10.097 2.256 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.592 -10.942 3.911 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.402 -10.590 5.148 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.828 -12.154 4.200 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.804 -12.359 2.759 1.00 0.00 H new ATOM 209 N TYR A 17 4.484 -7.840 3.676 1.00 0.00 N ATOM 210 CA TYR A 17 3.322 -7.166 4.243 1.00 0.00 C ATOM 211 C TYR A 17 2.113 -7.298 3.323 1.00 0.00 C ATOM 212 O TYR A 17 2.197 -7.028 2.125 1.00 0.00 O ATOM 213 CB TYR A 17 3.632 -5.688 4.487 1.00 0.00 C ATOM 214 CG TYR A 17 2.504 -4.934 5.153 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.462 -4.400 4.405 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.479 -4.756 6.531 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.429 -3.710 5.010 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.450 -4.069 7.144 1.00 0.00 C ATOM 219 CZ TYR A 17 0.427 -3.548 6.379 1.00 0.00 C ATOM 220 OH TYR A 17 -0.600 -2.861 6.986 1.00 0.00 O ATOM 0 H TYR A 17 5.088 -7.239 3.115 1.00 0.00 H new ATOM 0 HA TYR A 17 3.086 -7.643 5.194 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.525 -5.610 5.107 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.863 -5.212 3.534 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.459 -4.526 3.332 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.278 -5.162 7.133 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.373 -3.300 4.414 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.446 -3.940 8.216 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.451 -2.838 7.954 1.00 0.00 H new ATOM 230 N ALA A 18 0.987 -7.715 3.893 1.00 0.00 N ATOM 231 CA ALA A 18 -0.242 -7.881 3.126 1.00 0.00 C ATOM 232 C ALA A 18 -1.468 -7.576 3.980 1.00 0.00 C ATOM 233 O ALA A 18 -1.408 -7.619 5.209 1.00 0.00 O ATOM 234 CB ALA A 18 -0.326 -9.292 2.563 1.00 0.00 C ATOM 0 H ALA A 18 0.900 -7.944 4.883 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.223 -7.172 2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.248 -9.402 1.993 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.528 -9.475 1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.318 -10.012 3.382 1.00 0.00 H new ATOM 240 N THR A 19 -2.580 -7.266 3.321 1.00 0.00 N ATOM 241 CA THR A 19 -3.820 -6.952 4.020 1.00 0.00 C ATOM 242 C THR A 19 -5.032 -7.209 3.132 1.00 0.00 C ATOM 243 O THR A 19 -4.924 -7.219 1.906 1.00 0.00 O ATOM 244 CB THR A 19 -3.843 -5.485 4.490 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.098 -5.191 5.115 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.620 -4.538 3.320 1.00 0.00 C ATOM 0 H THR A 19 -2.647 -7.226 2.304 1.00 0.00 H new ATOM 0 HA THR A 19 -3.867 -7.606 4.891 1.00 0.00 H new ATOM 0 HB THR A 19 -3.037 -5.344 5.210 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.969 -4.502 5.800 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.640 -3.508 3.676 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.652 -4.745 2.864 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.408 -4.682 2.580 1.00 0.00 H new ATOM 254 N ARG A 20 -6.186 -7.415 3.759 1.00 0.00 N ATOM 255 CA ARG A 20 -7.418 -7.672 3.025 1.00 0.00 C ATOM 256 C ARG A 20 -8.184 -6.376 2.777 1.00 0.00 C ATOM 257 O ARG A 20 -9.407 -6.331 2.906 1.00 0.00 O ATOM 258 CB ARG A 20 -8.299 -8.658 3.795 1.00 0.00 C ATOM 259 CG ARG A 20 -7.630 -9.997 4.055 1.00 0.00 C ATOM 260 CD ARG A 20 -7.828 -10.954 2.890 1.00 0.00 C ATOM 261 NE ARG A 20 -7.481 -12.328 3.245 1.00 0.00 N ATOM 262 CZ ARG A 20 -8.244 -13.106 4.003 1.00 0.00 C ATOM 263 NH1 ARG A 20 -9.393 -12.649 4.483 1.00 0.00 N ATOM 264 NH2 ARG A 20 -7.860 -14.345 4.282 1.00 0.00 N ATOM 0 H ARG A 20 -6.293 -7.409 4.773 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.153 -8.107 2.061 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.582 -8.212 4.748 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.219 -8.824 3.235 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.564 -9.845 4.226 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.039 -10.439 4.964 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.867 -10.916 2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.216 -10.632 2.048 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.604 -12.711 2.891 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.692 -11.697 4.270 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.977 -13.249 5.065 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.978 -14.701 3.914 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.447 -14.942 4.865 1.00 0.00 H new ATOM 278 N SER A 21 -7.455 -5.323 2.420 1.00 0.00 N ATOM 279 CA SER A 21 -8.065 -4.024 2.157 1.00 0.00 C ATOM 280 C SER A 21 -7.041 -3.049 1.587 1.00 0.00 C ATOM 281 O SER A 21 -6.168 -2.556 2.303 1.00 0.00 O ATOM 282 CB SER A 21 -8.671 -3.453 3.441 1.00 0.00 C ATOM 283 OG SER A 21 -9.722 -2.549 3.150 1.00 0.00 O ATOM 0 H SER A 21 -6.442 -5.344 2.306 1.00 0.00 H new ATOM 0 HA SER A 21 -8.857 -4.164 1.421 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.048 -4.266 4.062 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.898 -2.944 4.017 1.00 0.00 H new ATOM 0 HG SER A 21 -10.094 -2.199 3.987 1.00 0.00 H new ATOM 289 N LYS A 22 -7.153 -2.773 0.292 1.00 0.00 N ATOM 290 CA LYS A 22 -6.239 -1.855 -0.378 1.00 0.00 C ATOM 291 C LYS A 22 -6.053 -0.580 0.438 1.00 0.00 C ATOM 292 O LYS A 22 -4.977 0.017 0.438 1.00 0.00 O ATOM 293 CB LYS A 22 -6.763 -1.509 -1.773 1.00 0.00 C ATOM 294 CG LYS A 22 -8.133 -0.854 -1.763 1.00 0.00 C ATOM 295 CD LYS A 22 -8.500 -0.308 -3.133 1.00 0.00 C ATOM 296 CE LYS A 22 -8.752 -1.428 -4.130 1.00 0.00 C ATOM 297 NZ LYS A 22 -8.650 -0.951 -5.537 1.00 0.00 N ATOM 0 H LYS A 22 -7.869 -3.172 -0.315 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.272 -2.349 -0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.054 -0.842 -2.263 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.809 -2.419 -2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.882 -1.580 -1.447 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.145 -0.045 -1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.391 0.315 -3.051 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.696 0.332 -3.498 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.032 -2.230 -3.965 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.743 -1.849 -3.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.828 -1.744 -6.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.354 -0.203 -5.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.696 -0.572 -5.707 1.00 0.00 H new ATOM 311 N SER A 23 -7.109 -0.169 1.134 1.00 0.00 N ATOM 312 CA SER A 23 -7.063 1.037 1.953 1.00 0.00 C ATOM 313 C SER A 23 -5.960 0.939 3.002 1.00 0.00 C ATOM 314 O SER A 23 -5.193 1.879 3.201 1.00 0.00 O ATOM 315 CB SER A 23 -8.413 1.267 2.635 1.00 0.00 C ATOM 316 OG SER A 23 -9.457 1.359 1.681 1.00 0.00 O ATOM 0 H SER A 23 -8.007 -0.653 1.147 1.00 0.00 H new ATOM 0 HA SER A 23 -6.845 1.882 1.300 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.619 0.450 3.326 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.374 2.182 3.226 1.00 0.00 H new ATOM 0 HG SER A 23 -10.310 1.504 2.142 1.00 0.00 H new ATOM 322 N ASN A 24 -5.888 -0.208 3.671 1.00 0.00 N ATOM 323 CA ASN A 24 -4.880 -0.430 4.701 1.00 0.00 C ATOM 324 C ASN A 24 -3.477 -0.412 4.102 1.00 0.00 C ATOM 325 O ASN A 24 -2.658 0.446 4.435 1.00 0.00 O ATOM 326 CB ASN A 24 -5.128 -1.764 5.407 1.00 0.00 C ATOM 327 CG ASN A 24 -6.365 -1.733 6.284 1.00 0.00 C ATOM 328 OD1 ASN A 24 -7.244 -2.587 6.168 1.00 0.00 O ATOM 329 ND2 ASN A 24 -6.439 -0.744 7.168 1.00 0.00 N ATOM 0 H ASN A 24 -6.516 -0.997 3.518 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.956 0.378 5.428 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.234 -2.552 4.662 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.260 -2.016 6.016 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.248 -0.671 7.785 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.687 -0.058 7.230 1.00 0.00 H new ATOM 336 N LEU A 25 -3.206 -1.364 3.215 1.00 0.00 N ATOM 337 CA LEU A 25 -1.902 -1.458 2.568 1.00 0.00 C ATOM 338 C LEU A 25 -1.431 -0.088 2.091 1.00 0.00 C ATOM 339 O LEU A 25 -0.276 0.289 2.295 1.00 0.00 O ATOM 340 CB LEU A 25 -1.966 -2.428 1.387 1.00 0.00 C ATOM 341 CG LEU A 25 -0.710 -2.511 0.518 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.506 -2.843 1.369 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.891 -3.546 -0.582 1.00 0.00 C ATOM 0 H LEU A 25 -3.872 -2.081 2.928 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.187 -1.833 3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.184 -3.424 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.805 -2.141 0.752 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.548 -1.539 0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.390 -2.898 0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.647 -2.067 2.121 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.354 -3.803 1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.012 -3.592 -1.191 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.078 -4.523 -0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.737 -3.266 -1.209 1.00 0.00 H new ATOM 355 N LYS A 26 -2.332 0.654 1.457 1.00 0.00 N ATOM 356 CA LYS A 26 -2.011 1.985 0.954 1.00 0.00 C ATOM 357 C LYS A 26 -1.233 2.786 1.993 1.00 0.00 C ATOM 358 O LYS A 26 -0.283 3.494 1.660 1.00 0.00 O ATOM 359 CB LYS A 26 -3.291 2.731 0.573 1.00 0.00 C ATOM 360 CG LYS A 26 -3.108 4.234 0.458 1.00 0.00 C ATOM 361 CD LYS A 26 -3.362 4.930 1.785 1.00 0.00 C ATOM 362 CE LYS A 26 -2.540 6.203 1.913 1.00 0.00 C ATOM 363 NZ LYS A 26 -3.200 7.203 2.798 1.00 0.00 N ATOM 0 H LYS A 26 -3.291 0.356 1.279 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.387 1.871 0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.657 2.344 -0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.058 2.523 1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.095 4.453 0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.789 4.628 -0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.422 5.169 1.875 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.118 4.254 2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.555 5.960 2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.387 6.637 0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.608 8.056 2.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.130 7.454 2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.323 6.798 3.748 1.00 0.00 H new ATOM 377 N ALA A 27 -1.641 2.669 3.252 1.00 0.00 N ATOM 378 CA ALA A 27 -0.980 3.379 4.339 1.00 0.00 C ATOM 379 C ALA A 27 0.402 2.798 4.615 1.00 0.00 C ATOM 380 O ALA A 27 1.347 3.530 4.910 1.00 0.00 O ATOM 381 CB ALA A 27 -1.835 3.333 5.597 1.00 0.00 C ATOM 0 H ALA A 27 -2.427 2.088 3.544 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.854 4.419 4.036 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.329 3.867 6.401 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.798 3.803 5.399 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.991 2.296 5.893 1.00 0.00 H new ATOM 387 N HIS A 28 0.514 1.477 4.516 1.00 0.00 N ATOM 388 CA HIS A 28 1.782 0.797 4.755 1.00 0.00 C ATOM 389 C HIS A 28 2.817 1.193 3.706 1.00 0.00 C ATOM 390 O HIS A 28 3.973 1.461 4.032 1.00 0.00 O ATOM 391 CB HIS A 28 1.582 -0.719 4.744 1.00 0.00 C ATOM 392 CG HIS A 28 2.817 -1.483 4.379 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.710 -1.962 5.314 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.304 -1.853 3.171 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.694 -2.592 4.698 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.472 -2.540 3.397 1.00 0.00 N ATOM 0 H HIS A 28 -0.258 0.856 4.272 1.00 0.00 H new ATOM 0 HA HIS A 28 2.150 1.100 5.735 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.244 -1.040 5.729 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.789 -0.968 4.039 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.858 -1.647 2.209 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.537 -3.069 5.177 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.071 -2.944 2.677 1.00 0.00 H new ATOM 404 N MET A 29 2.393 1.226 2.447 1.00 0.00 N ATOM 405 CA MET A 29 3.284 1.590 1.351 1.00 0.00 C ATOM 406 C MET A 29 3.952 2.935 1.617 1.00 0.00 C ATOM 407 O MET A 29 5.151 3.097 1.394 1.00 0.00 O ATOM 408 CB MET A 29 2.509 1.645 0.033 1.00 0.00 C ATOM 409 CG MET A 29 1.792 0.347 -0.305 1.00 0.00 C ATOM 410 SD MET A 29 2.917 -1.057 -0.423 1.00 0.00 S ATOM 411 CE MET A 29 3.947 -0.551 -1.798 1.00 0.00 C ATOM 0 H MET A 29 1.439 1.005 2.160 1.00 0.00 H new ATOM 0 HA MET A 29 4.059 0.827 1.278 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.778 2.452 0.084 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.199 1.891 -0.775 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.040 0.142 0.457 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.263 0.464 -1.251 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.483 -1.416 -2.189 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.322 -0.126 -2.584 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.663 0.198 -1.460 1.00 0.00 H new ATOM 421 N ASN A 30 3.169 3.896 2.095 1.00 0.00 N ATOM 422 CA ASN A 30 3.686 5.228 2.391 1.00 0.00 C ATOM 423 C ASN A 30 4.995 5.142 3.170 1.00 0.00 C ATOM 424 O ASN A 30 5.963 5.834 2.855 1.00 0.00 O ATOM 425 CB ASN A 30 2.656 6.032 3.187 1.00 0.00 C ATOM 426 CG ASN A 30 1.626 6.696 2.295 1.00 0.00 C ATOM 427 OD1 ASN A 30 1.396 6.264 1.165 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.998 7.752 2.799 1.00 0.00 N ATOM 0 H ASN A 30 2.174 3.778 2.286 1.00 0.00 H new ATOM 0 HA ASN A 30 3.880 5.735 1.446 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.151 5.372 3.892 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.169 6.794 3.774 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.294 8.239 2.245 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.220 8.076 3.740 1.00 0.00 H new ATOM 435 N ARG A 31 5.015 4.289 4.189 1.00 0.00 N ATOM 436 CA ARG A 31 6.204 4.113 5.014 1.00 0.00 C ATOM 437 C ARG A 31 7.443 3.910 4.146 1.00 0.00 C ATOM 438 O ARG A 31 8.439 4.619 4.292 1.00 0.00 O ATOM 439 CB ARG A 31 6.027 2.920 5.955 1.00 0.00 C ATOM 440 CG ARG A 31 4.989 3.151 7.041 1.00 0.00 C ATOM 441 CD ARG A 31 4.384 1.841 7.521 1.00 0.00 C ATOM 442 NE ARG A 31 3.409 2.047 8.589 1.00 0.00 N ATOM 443 CZ ARG A 31 2.437 1.187 8.872 1.00 0.00 C ATOM 444 NH1 ARG A 31 2.312 0.068 8.171 1.00 0.00 N ATOM 445 NH2 ARG A 31 1.587 1.445 9.858 1.00 0.00 N ATOM 0 H ARG A 31 4.222 3.709 4.463 1.00 0.00 H new ATOM 0 HA ARG A 31 6.340 5.017 5.607 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.741 2.046 5.370 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.985 2.691 6.422 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.450 3.670 7.882 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.200 3.799 6.660 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.903 1.336 6.684 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.178 1.184 7.877 1.00 0.00 H new ATOM 0 HE ARG A 31 3.478 2.897 9.148 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.963 -0.134 7.412 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.565 -0.591 8.391 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.680 2.304 10.399 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.841 0.784 10.074 1.00 0.00 H new