USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 15 CYS SG : rot 80:sc= -0.0475 USER MOD Set 1.2: A 18 CYS SG : rot -22:sc= 0.225 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.829 K(o=-0.65,f=-1.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0.0023) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000471) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.175 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.352 K(o=-0.35,f=-0.92) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -0.979 13.601 -5.518 1.00 0.00 N ATOM 126 CA PRO A 12 -0.374 13.205 -4.242 1.00 0.00 C ATOM 127 C PRO A 12 -0.585 11.727 -3.934 1.00 0.00 C ATOM 128 O PRO A 12 0.362 11.008 -3.616 1.00 0.00 O ATOM 129 CB PRO A 12 -1.105 14.076 -3.218 1.00 0.00 C ATOM 130 CG PRO A 12 -2.416 14.389 -3.853 1.00 0.00 C ATOM 131 CD PRO A 12 -2.149 14.475 -5.331 1.00 0.00 C ATOM 0 HA PRO A 12 0.707 13.342 -4.243 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.239 13.549 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.544 14.985 -2.999 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.151 13.615 -3.633 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.819 15.328 -3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.004 14.132 -5.914 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.940 15.498 -5.643 1.00 0.00 H new ATOM 139 N TYR A 13 -1.833 11.280 -4.031 1.00 0.00 N ATOM 140 CA TYR A 13 -2.169 9.888 -3.761 1.00 0.00 C ATOM 141 C TYR A 13 -1.685 8.981 -4.889 1.00 0.00 C ATOM 142 O TYR A 13 -1.927 9.252 -6.064 1.00 0.00 O ATOM 143 CB TYR A 13 -3.679 9.732 -3.578 1.00 0.00 C ATOM 144 CG TYR A 13 -4.274 10.710 -2.590 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.688 11.972 -2.996 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.420 10.372 -1.250 1.00 0.00 C ATOM 147 CE1 TYR A 13 -5.231 12.870 -2.097 1.00 0.00 C ATOM 148 CE2 TYR A 13 -4.964 11.263 -0.345 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.367 12.510 -0.773 1.00 0.00 C ATOM 150 OH TYR A 13 -5.908 13.401 0.127 1.00 0.00 O ATOM 0 H TYR A 13 -2.628 11.862 -4.295 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.666 9.592 -2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.169 9.861 -4.543 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.893 8.716 -3.245 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.584 12.257 -4.033 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.103 9.397 -0.911 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.547 13.848 -2.429 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.073 10.984 0.693 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.934 12.992 1.017 1.00 0.00 H new ATOM 160 N GLY A 14 -1.001 7.902 -4.521 1.00 0.00 N ATOM 161 CA GLY A 14 -0.494 6.971 -5.512 1.00 0.00 C ATOM 162 C GLY A 14 -0.630 5.527 -5.073 1.00 0.00 C ATOM 163 O GLY A 14 -0.743 5.240 -3.881 1.00 0.00 O ATOM 0 H GLY A 14 -0.789 7.656 -3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.031 7.115 -6.449 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.555 7.190 -5.709 1.00 0.00 H new ATOM 167 N CYS A 15 -0.618 4.613 -6.038 1.00 0.00 N ATOM 168 CA CYS A 15 -0.743 3.190 -5.746 1.00 0.00 C ATOM 169 C CYS A 15 0.630 2.553 -5.554 1.00 0.00 C ATOM 170 O CYS A 15 1.514 2.689 -6.400 1.00 0.00 O ATOM 171 CB CYS A 15 -1.493 2.481 -6.875 1.00 0.00 C ATOM 172 SG CYS A 15 -1.994 0.775 -6.477 1.00 0.00 S ATOM 0 H CYS A 15 -0.523 4.833 -7.029 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.308 3.082 -4.820 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.382 3.060 -7.126 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.861 2.465 -7.763 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.071 0.798 -5.750 1.00 0.00 H new ATOM 177 N SER A 16 0.801 1.856 -4.435 1.00 0.00 N ATOM 178 CA SER A 16 2.067 1.199 -4.129 1.00 0.00 C ATOM 179 C SER A 16 2.113 -0.200 -4.734 1.00 0.00 C ATOM 180 O SER A 16 2.754 -1.101 -4.193 1.00 0.00 O ATOM 181 CB SER A 16 2.271 1.119 -2.615 1.00 0.00 C ATOM 182 OG SER A 16 2.928 2.276 -2.127 1.00 0.00 O ATOM 0 H SER A 16 0.079 1.732 -3.725 1.00 0.00 H new ATOM 0 HA SER A 16 2.871 1.792 -4.566 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.306 1.009 -2.120 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.857 0.233 -2.370 1.00 0.00 H new ATOM 0 HG SER A 16 3.045 2.201 -1.157 1.00 0.00 H new ATOM 188 N GLN A 17 1.430 -0.374 -5.861 1.00 0.00 N ATOM 189 CA GLN A 17 1.392 -1.663 -6.540 1.00 0.00 C ATOM 190 C GLN A 17 1.685 -1.504 -8.029 1.00 0.00 C ATOM 191 O GLN A 17 2.273 -2.386 -8.655 1.00 0.00 O ATOM 192 CB GLN A 17 0.028 -2.327 -6.346 1.00 0.00 C ATOM 193 CG GLN A 17 -0.376 -2.471 -4.887 1.00 0.00 C ATOM 194 CD GLN A 17 -1.709 -3.172 -4.717 1.00 0.00 C ATOM 195 OE1 GLN A 17 -2.765 -2.595 -4.979 1.00 0.00 O ATOM 196 NE2 GLN A 17 -1.668 -4.424 -4.277 1.00 0.00 N ATOM 0 H GLN A 17 0.896 0.362 -6.323 1.00 0.00 H new ATOM 0 HA GLN A 17 2.163 -2.297 -6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.729 -1.742 -6.868 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.044 -3.314 -6.809 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.394 -3.029 -4.354 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.428 -1.483 -4.429 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.771 -4.863 -4.072 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.534 -4.946 -4.144 1.00 0.00 H new ATOM 205 N CYS A 18 1.272 -0.372 -8.590 1.00 0.00 N ATOM 206 CA CYS A 18 1.489 -0.096 -10.005 1.00 0.00 C ATOM 207 C CYS A 18 1.691 1.398 -10.243 1.00 0.00 C ATOM 208 O CYS A 18 1.625 2.200 -9.311 1.00 0.00 O ATOM 209 CB CYS A 18 0.304 -0.600 -10.831 1.00 0.00 C ATOM 210 SG CYS A 18 -1.324 -0.157 -10.144 1.00 0.00 S ATOM 0 H CYS A 18 0.785 0.369 -8.086 1.00 0.00 H new ATOM 0 HA CYS A 18 2.391 -0.621 -10.318 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.382 -0.198 -11.841 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.368 -1.685 -10.914 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.204 0.101 -8.875 1.00 0.00 H new ATOM 215 N ALA A 19 1.938 1.763 -11.496 1.00 0.00 N ATOM 216 CA ALA A 19 2.147 3.160 -11.857 1.00 0.00 C ATOM 217 C ALA A 19 0.825 3.849 -12.177 1.00 0.00 C ATOM 218 O ALA A 19 0.513 4.108 -13.339 1.00 0.00 O ATOM 219 CB ALA A 19 3.098 3.262 -13.041 1.00 0.00 C ATOM 0 H ALA A 19 1.998 1.111 -12.278 1.00 0.00 H new ATOM 0 HA ALA A 19 2.593 3.668 -11.002 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.245 4.310 -13.300 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.057 2.815 -12.777 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.674 2.733 -13.895 1.00 0.00 H new ATOM 225 N LYS A 20 0.050 4.142 -11.138 1.00 0.00 N ATOM 226 CA LYS A 20 -1.239 4.802 -11.308 1.00 0.00 C ATOM 227 C LYS A 20 -1.564 5.678 -10.102 1.00 0.00 C ATOM 228 O LYS A 20 -1.688 5.188 -8.979 1.00 0.00 O ATOM 229 CB LYS A 20 -2.344 3.762 -11.508 1.00 0.00 C ATOM 230 CG LYS A 20 -2.117 2.856 -12.706 1.00 0.00 C ATOM 231 CD LYS A 20 -3.428 2.324 -13.260 1.00 0.00 C ATOM 232 CE LYS A 20 -3.233 0.996 -13.975 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.378 1.139 -15.186 1.00 0.00 N ATOM 0 H LYS A 20 0.292 3.933 -10.170 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.181 5.437 -12.192 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.422 3.150 -10.610 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.298 4.276 -11.627 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.589 3.406 -13.485 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.478 2.022 -12.416 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.144 2.199 -12.447 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.854 3.051 -13.951 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.778 0.279 -13.292 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.204 0.592 -14.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.283 0.216 -15.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.816 1.817 -15.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.437 1.485 -14.908 1.00 0.00 H new ATOM 247 N THR A 21 -1.704 6.979 -10.342 1.00 0.00 N ATOM 248 CA THR A 21 -2.015 7.923 -9.277 1.00 0.00 C ATOM 249 C THR A 21 -3.490 8.308 -9.297 1.00 0.00 C ATOM 250 O THR A 21 -4.209 8.003 -10.249 1.00 0.00 O ATOM 251 CB THR A 21 -1.161 9.200 -9.392 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.340 9.795 -10.682 1.00 0.00 O ATOM 253 CG2 THR A 21 0.311 8.889 -9.171 1.00 0.00 C ATOM 0 H THR A 21 -1.607 7.402 -11.265 1.00 0.00 H new ATOM 0 HA THR A 21 -1.785 7.425 -8.335 1.00 0.00 H new ATOM 0 HB THR A 21 -1.487 9.899 -8.622 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.795 10.607 -10.746 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.894 9.806 -9.257 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.448 8.464 -8.177 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.648 8.173 -9.921 1.00 0.00 H new ATOM 261 N PHE A 22 -3.935 8.981 -8.241 1.00 0.00 N ATOM 262 CA PHE A 22 -5.326 9.407 -8.137 1.00 0.00 C ATOM 263 C PHE A 22 -5.427 10.774 -7.466 1.00 0.00 C ATOM 264 O PHE A 22 -4.556 11.161 -6.687 1.00 0.00 O ATOM 265 CB PHE A 22 -6.140 8.378 -7.350 1.00 0.00 C ATOM 266 CG PHE A 22 -6.312 7.072 -8.071 1.00 0.00 C ATOM 267 CD1 PHE A 22 -7.288 6.926 -9.043 1.00 0.00 C ATOM 268 CD2 PHE A 22 -5.498 5.990 -7.776 1.00 0.00 C ATOM 269 CE1 PHE A 22 -7.450 5.725 -9.709 1.00 0.00 C ATOM 270 CE2 PHE A 22 -5.654 4.787 -8.439 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.632 4.654 -9.405 1.00 0.00 C ATOM 0 H PHE A 22 -3.353 9.243 -7.445 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.732 9.486 -9.145 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.651 8.194 -6.393 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.123 8.795 -7.130 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.930 7.760 -9.284 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.733 6.088 -7.020 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.214 5.624 -10.465 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.012 3.952 -8.202 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.757 3.714 -9.922 1.00 0.00 H new ATOM 281 N SER A 23 -6.496 11.500 -7.774 1.00 0.00 N ATOM 282 CA SER A 23 -6.710 12.826 -7.204 1.00 0.00 C ATOM 283 C SER A 23 -7.114 12.727 -5.736 1.00 0.00 C ATOM 284 O SER A 23 -6.566 13.424 -4.881 1.00 0.00 O ATOM 285 CB SER A 23 -7.786 13.575 -7.992 1.00 0.00 C ATOM 286 OG SER A 23 -9.063 12.994 -7.791 1.00 0.00 O ATOM 0 H SER A 23 -7.228 11.193 -8.415 1.00 0.00 H new ATOM 0 HA SER A 23 -5.772 13.378 -7.268 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.806 14.620 -7.683 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.540 13.561 -9.054 1.00 0.00 H new ATOM 0 HG SER A 23 -9.733 13.492 -8.304 1.00 0.00 H new ATOM 292 N LEU A 24 -8.077 11.858 -5.452 1.00 0.00 N ATOM 293 CA LEU A 24 -8.557 11.667 -4.087 1.00 0.00 C ATOM 294 C LEU A 24 -8.075 10.334 -3.522 1.00 0.00 C ATOM 295 O LEU A 24 -7.511 9.510 -4.242 1.00 0.00 O ATOM 296 CB LEU A 24 -10.085 11.726 -4.049 1.00 0.00 C ATOM 297 CG LEU A 24 -10.724 12.967 -4.674 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.109 12.642 -5.210 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.795 14.099 -3.658 1.00 0.00 C ATOM 0 H LEU A 24 -8.541 11.274 -6.148 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.153 12.470 -3.471 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.476 10.845 -4.558 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.406 11.661 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.102 13.292 -5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.548 13.537 -5.651 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.032 11.864 -5.969 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.742 12.292 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.252 14.974 -4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.395 13.784 -2.804 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.789 14.350 -3.322 1.00 0.00 H new ATOM 311 N LYS A 25 -8.302 10.129 -2.229 1.00 0.00 N ATOM 312 CA LYS A 25 -7.894 8.896 -1.567 1.00 0.00 C ATOM 313 C LYS A 25 -8.932 7.797 -1.776 1.00 0.00 C ATOM 314 O LYS A 25 -8.593 6.670 -2.136 1.00 0.00 O ATOM 315 CB LYS A 25 -7.689 9.140 -0.070 1.00 0.00 C ATOM 316 CG LYS A 25 -7.587 7.864 0.746 1.00 0.00 C ATOM 317 CD LYS A 25 -6.227 7.205 0.584 1.00 0.00 C ATOM 318 CE LYS A 25 -5.151 7.949 1.361 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.027 7.446 2.757 1.00 0.00 N ATOM 0 H LYS A 25 -8.767 10.801 -1.619 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.952 8.571 -2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.781 9.726 0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.518 9.738 0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.760 8.089 1.798 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.368 7.170 0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.278 6.172 0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.960 7.175 -0.472 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.194 7.842 0.850 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.386 9.013 1.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.284 7.978 3.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.932 7.572 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.778 6.436 2.741 1.00 0.00 H new ATOM 333 N SER A 26 -10.198 8.134 -1.548 1.00 0.00 N ATOM 334 CA SER A 26 -11.285 7.175 -1.709 1.00 0.00 C ATOM 335 C SER A 26 -11.113 6.371 -2.994 1.00 0.00 C ATOM 336 O SER A 26 -11.282 5.152 -3.002 1.00 0.00 O ATOM 337 CB SER A 26 -12.633 7.899 -1.723 1.00 0.00 C ATOM 338 OG SER A 26 -12.665 8.898 -2.726 1.00 0.00 O ATOM 0 H SER A 26 -10.496 9.063 -1.251 1.00 0.00 H new ATOM 0 HA SER A 26 -11.259 6.487 -0.864 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.434 7.180 -1.896 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.816 8.352 -0.749 1.00 0.00 H new ATOM 0 HG SER A 26 -13.537 9.345 -2.715 1.00 0.00 H new ATOM 344 N GLN A 27 -10.777 7.063 -4.078 1.00 0.00 N ATOM 345 CA GLN A 27 -10.584 6.413 -5.369 1.00 0.00 C ATOM 346 C GLN A 27 -9.432 5.415 -5.309 1.00 0.00 C ATOM 347 O GLN A 27 -9.552 4.283 -5.779 1.00 0.00 O ATOM 348 CB GLN A 27 -10.313 7.457 -6.453 1.00 0.00 C ATOM 349 CG GLN A 27 -11.438 8.466 -6.621 1.00 0.00 C ATOM 350 CD GLN A 27 -12.801 7.809 -6.715 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.948 6.739 -7.306 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.808 8.448 -6.132 1.00 0.00 N ATOM 0 H GLN A 27 -10.633 8.073 -4.088 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.497 5.872 -5.615 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.392 7.989 -6.212 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.148 6.948 -7.403 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.429 9.158 -5.779 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.260 9.056 -7.520 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.641 9.333 -5.653 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.748 8.054 -6.163 1.00 0.00 H new ATOM 361 N LEU A 28 -8.316 5.841 -4.727 1.00 0.00 N ATOM 362 CA LEU A 28 -7.141 4.985 -4.606 1.00 0.00 C ATOM 363 C LEU A 28 -7.461 3.734 -3.793 1.00 0.00 C ATOM 364 O LEU A 28 -7.287 2.612 -4.268 1.00 0.00 O ATOM 365 CB LEU A 28 -5.992 5.753 -3.951 1.00 0.00 C ATOM 366 CG LEU A 28 -4.803 4.912 -3.483 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.842 4.660 -4.634 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.088 5.596 -2.328 1.00 0.00 C ATOM 0 H LEU A 28 -8.200 6.774 -4.332 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.840 4.678 -5.608 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.628 6.497 -4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.387 6.296 -3.093 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.178 3.950 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.002 4.060 -4.282 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.360 4.127 -5.431 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.473 5.612 -5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.245 4.984 -2.008 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.726 6.572 -2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.780 5.723 -1.496 1.00 0.00 H new ATOM 380 N ILE A 29 -7.931 3.937 -2.567 1.00 0.00 N ATOM 381 CA ILE A 29 -8.278 2.825 -1.689 1.00 0.00 C ATOM 382 C ILE A 29 -9.044 1.746 -2.446 1.00 0.00 C ATOM 383 O ILE A 29 -8.710 0.563 -2.370 1.00 0.00 O ATOM 384 CB ILE A 29 -9.126 3.296 -0.493 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.348 4.318 0.340 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.537 2.109 0.365 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.215 5.095 1.307 1.00 0.00 C ATOM 0 H ILE A 29 -8.080 4.860 -2.159 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.340 2.410 -1.319 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.029 3.775 -0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.568 3.801 0.899 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.849 5.017 -0.331 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.136 2.458 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.124 1.413 -0.234 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.646 1.604 0.739 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.598 5.800 1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.979 5.640 0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.694 4.405 2.002 1.00 0.00 H new ATOM 399 N VAL A 30 -10.072 2.161 -3.180 1.00 0.00 N ATOM 400 CA VAL A 30 -10.884 1.230 -3.954 1.00 0.00 C ATOM 401 C VAL A 30 -10.064 0.573 -5.059 1.00 0.00 C ATOM 402 O VAL A 30 -10.034 -0.652 -5.179 1.00 0.00 O ATOM 403 CB VAL A 30 -12.100 1.935 -4.583 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.904 0.961 -5.430 1.00 0.00 C ATOM 405 CG2 VAL A 30 -12.971 2.560 -3.503 1.00 0.00 C ATOM 0 H VAL A 30 -10.362 3.136 -3.255 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.235 0.465 -3.262 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.739 2.732 -5.233 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.759 1.478 -5.866 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.274 0.566 -6.227 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.256 0.140 -4.805 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.826 3.054 -3.965 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.324 1.783 -2.825 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.388 3.292 -2.944 1.00 0.00 H new ATOM 415 N HIS A 31 -9.399 1.395 -5.863 1.00 0.00 N ATOM 416 CA HIS A 31 -8.576 0.894 -6.959 1.00 0.00 C ATOM 417 C HIS A 31 -7.716 -0.279 -6.499 1.00 0.00 C ATOM 418 O HIS A 31 -7.628 -1.300 -7.180 1.00 0.00 O ATOM 419 CB HIS A 31 -7.687 2.009 -7.509 1.00 0.00 C ATOM 420 CG HIS A 31 -6.485 1.508 -8.248 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.447 1.374 -9.620 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.273 1.107 -7.799 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.264 0.912 -9.982 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.532 0.742 -8.896 1.00 0.00 N ATOM 0 H HIS A 31 -9.413 2.411 -5.777 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.240 0.547 -7.750 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.277 2.637 -8.176 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.358 2.641 -6.684 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.949 1.079 -6.769 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.949 0.708 -10.995 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.573 0.396 -8.875 1.00 0.00 H new ATOM 432 N GLN A 32 -7.083 -0.124 -5.340 1.00 0.00 N ATOM 433 CA GLN A 32 -6.228 -1.170 -4.792 1.00 0.00 C ATOM 434 C GLN A 32 -6.896 -2.536 -4.909 1.00 0.00 C ATOM 435 O GLN A 32 -6.247 -3.528 -5.241 1.00 0.00 O ATOM 436 CB GLN A 32 -5.901 -0.874 -3.327 1.00 0.00 C ATOM 437 CG GLN A 32 -5.111 0.410 -3.128 1.00 0.00 C ATOM 438 CD GLN A 32 -4.497 0.508 -1.745 1.00 0.00 C ATOM 439 OE1 GLN A 32 -5.111 1.033 -0.816 1.00 0.00 O ATOM 440 NE2 GLN A 32 -3.277 0.002 -1.601 1.00 0.00 N ATOM 0 H GLN A 32 -7.146 0.715 -4.763 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.303 -1.187 -5.368 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.831 -0.810 -2.761 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.333 -1.708 -2.914 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.321 0.466 -3.877 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.767 1.265 -3.292 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.804 -0.424 -2.398 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.813 0.040 -0.693 1.00 0.00 H new ATOM 449 N ARG A 33 -8.196 -2.580 -4.636 1.00 0.00 N ATOM 450 CA ARG A 33 -8.951 -3.825 -4.710 1.00 0.00 C ATOM 451 C ARG A 33 -9.102 -4.284 -6.157 1.00 0.00 C ATOM 452 O ARG A 33 -8.909 -5.459 -6.469 1.00 0.00 O ATOM 453 CB ARG A 33 -10.330 -3.648 -4.073 1.00 0.00 C ATOM 454 CG ARG A 33 -10.278 -3.227 -2.613 1.00 0.00 C ATOM 455 CD ARG A 33 -11.673 -3.066 -2.030 1.00 0.00 C ATOM 456 NE ARG A 33 -11.649 -2.969 -0.573 1.00 0.00 N ATOM 457 CZ ARG A 33 -11.299 -3.972 0.225 1.00 0.00 C ATOM 458 NH1 ARG A 33 -10.946 -5.141 -0.290 1.00 0.00 N ATOM 459 NH2 ARG A 33 -11.302 -3.805 1.542 1.00 0.00 N ATOM 0 H ARG A 33 -8.748 -1.768 -4.362 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.400 -4.588 -4.161 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.888 -2.902 -4.638 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.880 -4.585 -4.153 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.726 -3.971 -2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.734 -2.287 -2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.139 -2.172 -2.445 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.290 -3.914 -2.327 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.916 -2.083 -0.144 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.943 -5.273 -1.301 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.678 -5.909 0.325 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.573 -2.907 1.942 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.033 -4.575 2.154 1.00 0.00 H new