USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 163:sc= 0.653 USER MOD Set 1.2: A 18 CYS SG : rot -90:sc= -0.248 USER MOD Set 1.3: A 22 TYR OH : rot 0:sc= -0.397 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.503 K(o=-6.4,f=-11) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -6.89! C(o=-6.4!,f=-9.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.277 X(o=-0.28,f=-0.17) USER MOD Single : A 36 THR OG1 : rot 22:sc= 0.889 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.087 -5.974 -7.402 1.00 0.00 N ATOM 122 CA PRO A 12 -9.195 -5.553 -8.801 1.00 0.00 C ATOM 123 C PRO A 12 -8.067 -4.613 -9.212 1.00 0.00 C ATOM 124 O PRO A 12 -7.412 -4.823 -10.234 1.00 0.00 O ATOM 125 CB PRO A 12 -10.541 -4.826 -8.850 1.00 0.00 C ATOM 126 CG PRO A 12 -10.767 -4.352 -7.456 1.00 0.00 C ATOM 127 CD PRO A 12 -10.144 -5.387 -6.561 1.00 0.00 C ATOM 0 HA PRO A 12 -9.126 -6.397 -9.487 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.515 -3.993 -9.552 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.339 -5.493 -9.176 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.312 -3.374 -7.298 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.832 -4.246 -7.248 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.735 -4.941 -5.655 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.870 -6.137 -6.247 1.00 0.00 H new ATOM 135 N TYR A 13 -7.845 -3.576 -8.412 1.00 0.00 N ATOM 136 CA TYR A 13 -6.797 -2.603 -8.694 1.00 0.00 C ATOM 137 C TYR A 13 -5.485 -3.007 -8.028 1.00 0.00 C ATOM 138 O TYR A 13 -5.471 -3.476 -6.889 1.00 0.00 O ATOM 139 CB TYR A 13 -7.220 -1.214 -8.213 1.00 0.00 C ATOM 140 CG TYR A 13 -8.623 -0.831 -8.625 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.880 -0.306 -9.885 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.693 -0.994 -7.753 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.161 0.045 -10.266 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.977 -0.647 -8.125 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.206 -0.128 -9.382 1.00 0.00 C ATOM 146 OH TYR A 13 -12.484 0.220 -9.756 1.00 0.00 O ATOM 0 H TYR A 13 -8.377 -3.388 -7.563 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.642 -2.575 -9.773 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.147 -1.177 -7.126 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.521 -0.475 -8.604 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.064 -0.170 -10.579 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.517 -1.399 -6.767 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.343 0.452 -11.250 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.797 -0.781 -7.435 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.103 0.034 -9.019 1.00 0.00 H new ATOM 156 N LYS A 14 -4.383 -2.820 -8.746 1.00 0.00 N ATOM 157 CA LYS A 14 -3.064 -3.162 -8.226 1.00 0.00 C ATOM 158 C LYS A 14 -2.019 -2.150 -8.686 1.00 0.00 C ATOM 159 O LYS A 14 -2.010 -1.734 -9.845 1.00 0.00 O ATOM 160 CB LYS A 14 -2.663 -4.567 -8.681 1.00 0.00 C ATOM 161 CG LYS A 14 -3.565 -5.662 -8.140 1.00 0.00 C ATOM 162 CD LYS A 14 -3.592 -6.869 -9.063 1.00 0.00 C ATOM 163 CE LYS A 14 -4.560 -7.931 -8.564 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.126 -9.302 -8.949 1.00 0.00 N ATOM 0 H LYS A 14 -4.377 -2.433 -9.690 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.113 -3.139 -7.137 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.674 -4.604 -9.770 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.638 -4.763 -8.366 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.218 -5.966 -7.152 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.576 -5.274 -8.017 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.880 -6.555 -10.066 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.591 -7.294 -9.138 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.641 -7.867 -7.479 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.553 -7.737 -8.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.812 -9.997 -8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.073 -9.371 -9.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.190 -9.497 -8.541 1.00 0.00 H new ATOM 178 N CYS A 15 -1.140 -1.757 -7.770 1.00 0.00 N ATOM 179 CA CYS A 15 -0.090 -0.795 -8.081 1.00 0.00 C ATOM 180 C CYS A 15 0.849 -1.341 -9.153 1.00 0.00 C ATOM 181 O CYS A 15 0.970 -2.554 -9.329 1.00 0.00 O ATOM 182 CB CYS A 15 0.705 -0.450 -6.820 1.00 0.00 C ATOM 183 SG CYS A 15 1.812 0.984 -7.007 1.00 0.00 S ATOM 0 H CYS A 15 -1.134 -2.090 -6.806 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.563 0.109 -8.463 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.007 -0.253 -6.006 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.298 -1.317 -6.529 1.00 0.00 H new ATOM 0 HG CYS A 15 2.159 1.421 -5.833 1.00 0.00 H new ATOM 188 N VAL A 16 1.512 -0.437 -9.868 1.00 0.00 N ATOM 189 CA VAL A 16 2.441 -0.827 -10.922 1.00 0.00 C ATOM 190 C VAL A 16 3.887 -0.651 -10.472 1.00 0.00 C ATOM 191 O VAL A 16 4.807 -1.195 -11.082 1.00 0.00 O ATOM 192 CB VAL A 16 2.210 -0.008 -12.205 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.549 1.457 -11.972 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.029 -0.576 -13.354 1.00 0.00 C ATOM 0 H VAL A 16 1.423 0.571 -9.736 1.00 0.00 H new ATOM 0 HA VAL A 16 2.255 -1.880 -11.135 1.00 0.00 H new ATOM 0 HB VAL A 16 1.155 -0.074 -12.472 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.380 2.020 -12.890 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.915 1.855 -11.180 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.595 1.546 -11.679 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.854 0.015 -14.253 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.088 -0.541 -13.098 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.733 -1.609 -13.536 1.00 0.00 H new ATOM 204 N GLU A 17 4.080 0.113 -9.402 1.00 0.00 N ATOM 205 CA GLU A 17 5.415 0.361 -8.871 1.00 0.00 C ATOM 206 C GLU A 17 5.884 -0.808 -8.010 1.00 0.00 C ATOM 207 O GLU A 17 7.004 -1.297 -8.164 1.00 0.00 O ATOM 208 CB GLU A 17 5.430 1.652 -8.050 1.00 0.00 C ATOM 209 CG GLU A 17 5.286 2.910 -8.890 1.00 0.00 C ATOM 210 CD GLU A 17 6.531 3.217 -9.698 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.466 3.829 -9.141 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.571 2.844 -10.890 1.00 0.00 O ATOM 0 H GLU A 17 3.329 0.571 -8.886 1.00 0.00 H new ATOM 0 HA GLU A 17 6.099 0.467 -9.713 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.621 1.618 -7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.363 1.705 -7.489 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.438 2.796 -9.565 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.063 3.754 -8.238 1.00 0.00 H new ATOM 219 N CYS A 18 5.020 -1.251 -7.103 1.00 0.00 N ATOM 220 CA CYS A 18 5.344 -2.361 -6.215 1.00 0.00 C ATOM 221 C CYS A 18 4.437 -3.558 -6.487 1.00 0.00 C ATOM 222 O CYS A 18 4.874 -4.706 -6.438 1.00 0.00 O ATOM 223 CB CYS A 18 5.213 -1.929 -4.754 1.00 0.00 C ATOM 224 SG CYS A 18 3.627 -1.126 -4.356 1.00 0.00 S ATOM 0 H CYS A 18 4.089 -0.858 -6.964 1.00 0.00 H new ATOM 0 HA CYS A 18 6.375 -2.658 -6.407 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.336 -2.804 -4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.026 -1.243 -4.515 1.00 0.00 H new ATOM 0 HG CYS A 18 3.730 0.156 -4.545 1.00 0.00 H new ATOM 229 N GLY A 19 3.169 -3.278 -6.774 1.00 0.00 N ATOM 230 CA GLY A 19 2.219 -4.340 -7.050 1.00 0.00 C ATOM 231 C GLY A 19 1.181 -4.488 -5.955 1.00 0.00 C ATOM 232 O GLY A 19 0.469 -5.491 -5.895 1.00 0.00 O ATOM 0 H GLY A 19 2.783 -2.335 -6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.718 -4.138 -7.997 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.755 -5.282 -7.168 1.00 0.00 H new ATOM 236 N LYS A 20 1.094 -3.487 -5.085 1.00 0.00 N ATOM 237 CA LYS A 20 0.136 -3.509 -3.986 1.00 0.00 C ATOM 238 C LYS A 20 -1.289 -3.649 -4.510 1.00 0.00 C ATOM 239 O LYS A 20 -1.521 -3.636 -5.718 1.00 0.00 O ATOM 240 CB LYS A 20 0.260 -2.234 -3.149 1.00 0.00 C ATOM 241 CG LYS A 20 0.067 -2.463 -1.660 1.00 0.00 C ATOM 242 CD LYS A 20 1.388 -2.733 -0.960 1.00 0.00 C ATOM 243 CE LYS A 20 1.743 -4.212 -0.990 1.00 0.00 C ATOM 244 NZ LYS A 20 2.656 -4.586 0.125 1.00 0.00 N ATOM 0 H LYS A 20 1.676 -2.650 -5.120 1.00 0.00 H new ATOM 0 HA LYS A 20 0.360 -4.372 -3.358 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.243 -1.794 -3.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.477 -1.509 -3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.409 -1.589 -1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.606 -3.306 -1.505 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.180 -2.158 -1.440 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.329 -2.393 0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.831 -4.806 -0.927 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.215 -4.453 -1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.874 -5.601 0.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.537 -4.038 0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.196 -4.380 1.035 1.00 0.00 H new ATOM 258 N GLY A 21 -2.242 -3.783 -3.592 1.00 0.00 N ATOM 259 CA GLY A 21 -3.633 -3.922 -3.981 1.00 0.00 C ATOM 260 C GLY A 21 -4.558 -3.056 -3.149 1.00 0.00 C ATOM 261 O GLY A 21 -4.361 -2.907 -1.942 1.00 0.00 O ATOM 0 H GLY A 21 -2.075 -3.798 -2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.741 -3.657 -5.033 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.932 -4.966 -3.883 1.00 0.00 H new ATOM 265 N TYR A 22 -5.568 -2.482 -3.793 1.00 0.00 N ATOM 266 CA TYR A 22 -6.524 -1.623 -3.104 1.00 0.00 C ATOM 267 C TYR A 22 -7.950 -1.921 -3.559 1.00 0.00 C ATOM 268 O TYR A 22 -8.242 -1.940 -4.754 1.00 0.00 O ATOM 269 CB TYR A 22 -6.193 -0.151 -3.358 1.00 0.00 C ATOM 270 CG TYR A 22 -4.919 0.308 -2.685 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.676 -0.041 -3.197 1.00 0.00 C ATOM 272 CD2 TYR A 22 -4.960 1.091 -1.538 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.509 0.376 -2.585 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.798 1.513 -0.920 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.576 1.153 -1.447 1.00 0.00 C ATOM 276 OH TYR A 22 -1.416 1.571 -0.835 1.00 0.00 O ATOM 0 H TYR A 22 -5.746 -2.596 -4.791 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.453 -1.826 -2.035 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.106 0.013 -4.432 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.021 0.465 -3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.620 -0.648 -4.088 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.916 1.375 -1.122 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.550 0.095 -2.995 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.847 2.121 -0.029 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.643 1.231 -1.332 1.00 0.00 H new ATOM 286 N LYS A 23 -8.834 -2.153 -2.595 1.00 0.00 N ATOM 287 CA LYS A 23 -10.231 -2.448 -2.892 1.00 0.00 C ATOM 288 C LYS A 23 -10.815 -1.412 -3.846 1.00 0.00 C ATOM 289 O LYS A 23 -11.637 -1.737 -4.703 1.00 0.00 O ATOM 290 CB LYS A 23 -11.051 -2.488 -1.601 1.00 0.00 C ATOM 291 CG LYS A 23 -12.321 -3.313 -1.712 1.00 0.00 C ATOM 292 CD LYS A 23 -13.292 -2.998 -0.586 1.00 0.00 C ATOM 293 CE LYS A 23 -14.126 -1.765 -0.899 1.00 0.00 C ATOM 294 NZ LYS A 23 -15.237 -1.585 0.077 1.00 0.00 N ATOM 0 H LYS A 23 -8.608 -2.142 -1.600 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.275 -3.425 -3.374 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.433 -2.894 -0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.313 -1.469 -1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.800 -3.118 -2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.070 -4.373 -1.691 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.950 -3.852 -0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.739 -2.839 0.340 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.487 -0.882 -0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.537 -1.850 -1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.782 -0.734 -0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.861 -2.416 0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.844 -1.478 1.034 1.00 0.00 H new ATOM 308 N ARG A 24 -10.384 -0.164 -3.693 1.00 0.00 N ATOM 309 CA ARG A 24 -10.864 0.920 -4.542 1.00 0.00 C ATOM 310 C ARG A 24 -9.709 1.574 -5.295 1.00 0.00 C ATOM 311 O ARG A 24 -8.578 1.604 -4.811 1.00 0.00 O ATOM 312 CB ARG A 24 -11.598 1.967 -3.702 1.00 0.00 C ATOM 313 CG ARG A 24 -11.918 3.243 -4.464 1.00 0.00 C ATOM 314 CD ARG A 24 -12.760 4.194 -3.628 1.00 0.00 C ATOM 315 NE ARG A 24 -14.191 3.962 -3.810 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.897 4.479 -4.810 1.00 0.00 C ATOM 317 NH1 ARG A 24 -14.309 5.252 -5.712 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.195 4.222 -4.908 1.00 0.00 N ATOM 0 H ARG A 24 -9.703 0.121 -2.989 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.556 0.498 -5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.526 1.535 -3.328 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.989 2.216 -2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.991 3.736 -4.755 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.450 2.996 -5.383 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.504 4.075 -2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.522 5.223 -3.899 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.674 3.371 -3.133 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.311 5.452 -5.640 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.854 5.647 -6.478 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.651 3.628 -4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.737 4.619 -5.676 1.00 0.00 H new ATOM 332 N ARG A 25 -10.003 2.095 -6.482 1.00 0.00 N ATOM 333 CA ARG A 25 -8.989 2.747 -7.302 1.00 0.00 C ATOM 334 C ARG A 25 -8.522 4.049 -6.657 1.00 0.00 C ATOM 335 O ARG A 25 -7.322 4.289 -6.518 1.00 0.00 O ATOM 336 CB ARG A 25 -9.538 3.027 -8.702 1.00 0.00 C ATOM 337 CG ARG A 25 -8.543 3.718 -9.620 1.00 0.00 C ATOM 338 CD ARG A 25 -8.864 3.462 -11.084 1.00 0.00 C ATOM 339 NE ARG A 25 -8.069 4.304 -11.974 1.00 0.00 N ATOM 340 CZ ARG A 25 -8.263 4.375 -13.286 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.220 3.657 -13.858 1.00 0.00 N ATOM 342 NH2 ARG A 25 -7.498 5.164 -14.029 1.00 0.00 N ATOM 0 H ARG A 25 -10.935 2.078 -6.897 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.135 2.075 -7.382 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.846 2.086 -9.157 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.431 3.647 -8.616 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.552 4.791 -9.427 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.536 3.363 -9.400 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.680 2.413 -11.317 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.924 3.647 -11.261 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.324 4.868 -11.566 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.809 3.048 -13.290 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.367 3.714 -14.866 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.760 5.717 -13.593 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.648 5.218 -15.037 1.00 0.00 H new ATOM 356 N LEU A 26 -9.478 4.885 -6.267 1.00 0.00 N ATOM 357 CA LEU A 26 -9.165 6.163 -5.637 1.00 0.00 C ATOM 358 C LEU A 26 -8.130 5.986 -4.530 1.00 0.00 C ATOM 359 O LEU A 26 -7.209 6.791 -4.394 1.00 0.00 O ATOM 360 CB LEU A 26 -10.435 6.797 -5.067 1.00 0.00 C ATOM 361 CG LEU A 26 -10.404 8.315 -4.886 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.310 8.714 -3.907 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.202 9.008 -6.226 1.00 0.00 C ATOM 0 H LEU A 26 -10.475 4.701 -6.376 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.747 6.822 -6.398 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.268 6.546 -5.723 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.643 6.340 -4.099 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.363 8.632 -4.476 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.303 9.798 -3.791 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.499 8.247 -2.940 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.343 8.384 -4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.183 10.088 -6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.258 8.685 -6.664 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.021 8.749 -6.897 1.00 0.00 H new ATOM 375 N ASP A 27 -8.287 4.927 -3.744 1.00 0.00 N ATOM 376 CA ASP A 27 -7.365 4.642 -2.651 1.00 0.00 C ATOM 377 C ASP A 27 -5.947 4.436 -3.177 1.00 0.00 C ATOM 378 O ASP A 27 -4.999 5.058 -2.696 1.00 0.00 O ATOM 379 CB ASP A 27 -7.821 3.403 -1.880 1.00 0.00 C ATOM 380 CG ASP A 27 -7.428 3.454 -0.417 1.00 0.00 C ATOM 381 OD1 ASP A 27 -7.205 4.570 0.098 1.00 0.00 O ATOM 382 OD2 ASP A 27 -7.343 2.379 0.213 1.00 0.00 O ATOM 0 H ASP A 27 -9.045 4.251 -3.843 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.363 5.499 -1.977 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.904 3.308 -1.959 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.388 2.514 -2.339 1.00 0.00 H new ATOM 387 N LEU A 28 -5.810 3.559 -4.165 1.00 0.00 N ATOM 388 CA LEU A 28 -4.508 3.270 -4.755 1.00 0.00 C ATOM 389 C LEU A 28 -3.913 4.517 -5.400 1.00 0.00 C ATOM 390 O LEU A 28 -2.734 4.822 -5.214 1.00 0.00 O ATOM 391 CB LEU A 28 -4.634 2.155 -5.796 1.00 0.00 C ATOM 392 CG LEU A 28 -3.464 2.011 -6.770 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.422 1.053 -6.216 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.958 1.537 -8.129 1.00 0.00 C ATOM 0 H LEU A 28 -6.584 3.036 -4.574 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.841 2.942 -3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.763 1.208 -5.271 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.543 2.325 -6.373 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.998 2.988 -6.895 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.597 0.964 -6.923 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.046 1.434 -5.266 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.874 0.074 -6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.112 1.440 -8.810 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.449 0.570 -8.021 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.667 2.261 -8.531 1.00 0.00 H new ATOM 406 N ASP A 29 -4.735 5.236 -6.156 1.00 0.00 N ATOM 407 CA ASP A 29 -4.291 6.453 -6.826 1.00 0.00 C ATOM 408 C ASP A 29 -3.523 7.353 -5.863 1.00 0.00 C ATOM 409 O ASP A 29 -2.584 8.045 -6.259 1.00 0.00 O ATOM 410 CB ASP A 29 -5.489 7.208 -7.404 1.00 0.00 C ATOM 411 CG ASP A 29 -5.072 8.402 -8.241 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.240 8.224 -9.154 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.577 9.514 -7.981 1.00 0.00 O ATOM 0 H ASP A 29 -5.713 4.997 -6.320 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.624 6.169 -7.640 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.082 6.528 -8.016 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.130 7.545 -6.589 1.00 0.00 H new ATOM 418 N PHE A 30 -3.928 7.340 -4.598 1.00 0.00 N ATOM 419 CA PHE A 30 -3.279 8.157 -3.579 1.00 0.00 C ATOM 420 C PHE A 30 -2.001 7.490 -3.080 1.00 0.00 C ATOM 421 O PHE A 30 -1.098 8.155 -2.571 1.00 0.00 O ATOM 422 CB PHE A 30 -4.232 8.400 -2.407 1.00 0.00 C ATOM 423 CG PHE A 30 -3.951 9.673 -1.660 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.816 9.795 -0.875 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.823 10.747 -1.742 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.554 10.964 -0.186 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.566 11.919 -1.057 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.431 12.027 -0.277 1.00 0.00 C ATOM 0 H PHE A 30 -4.703 6.773 -4.253 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.016 9.114 -4.029 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.256 8.426 -2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.166 7.560 -1.715 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.127 8.966 -0.801 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.713 10.667 -2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.665 11.046 0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.252 12.750 -1.131 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.230 12.942 0.261 1.00 0.00 H new ATOM 438 N HIS A 31 -1.931 6.171 -3.230 1.00 0.00 N ATOM 439 CA HIS A 31 -0.764 5.412 -2.794 1.00 0.00 C ATOM 440 C HIS A 31 0.428 5.678 -3.709 1.00 0.00 C ATOM 441 O HIS A 31 1.524 5.986 -3.240 1.00 0.00 O ATOM 442 CB HIS A 31 -1.080 3.917 -2.772 1.00 0.00 C ATOM 443 CG HIS A 31 0.118 3.047 -2.996 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.980 2.679 -1.985 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.595 2.471 -4.124 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.937 1.915 -2.482 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.726 1.774 -3.778 1.00 0.00 N ATOM 0 H HIS A 31 -2.669 5.606 -3.650 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.507 5.736 -1.785 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.528 3.663 -1.811 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.824 3.700 -3.538 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.893 2.953 -1.006 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.166 2.546 -5.112 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.753 1.480 -1.923 1.00 0.00 H new ATOM 455 N GLN A 32 0.206 5.556 -5.013 1.00 0.00 N ATOM 456 CA GLN A 32 1.263 5.782 -5.992 1.00 0.00 C ATOM 457 C GLN A 32 2.061 7.036 -5.652 1.00 0.00 C ATOM 458 O GLN A 32 3.215 7.179 -6.058 1.00 0.00 O ATOM 459 CB GLN A 32 0.669 5.906 -7.396 1.00 0.00 C ATOM 460 CG GLN A 32 0.194 4.583 -7.975 1.00 0.00 C ATOM 461 CD GLN A 32 -0.818 4.764 -9.089 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.737 5.713 -9.869 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.780 3.852 -9.169 1.00 0.00 N ATOM 0 H GLN A 32 -0.696 5.302 -5.417 1.00 0.00 H new ATOM 0 HA GLN A 32 1.937 4.926 -5.965 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.169 6.602 -7.367 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.417 6.336 -8.061 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.052 4.028 -8.355 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.249 3.981 -7.181 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.809 3.081 -8.501 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.490 3.922 -9.898 1.00 0.00 H new ATOM 472 N ARG A 33 1.440 7.943 -4.904 1.00 0.00 N ATOM 473 CA ARG A 33 2.092 9.186 -4.511 1.00 0.00 C ATOM 474 C ARG A 33 3.450 8.909 -3.873 1.00 0.00 C ATOM 475 O ARG A 33 4.419 9.630 -4.113 1.00 0.00 O ATOM 476 CB ARG A 33 1.207 9.964 -3.535 1.00 0.00 C ATOM 477 CG ARG A 33 -0.072 10.493 -4.162 1.00 0.00 C ATOM 478 CD ARG A 33 -0.871 11.332 -3.176 1.00 0.00 C ATOM 479 NE ARG A 33 -0.429 12.724 -3.158 1.00 0.00 N ATOM 480 CZ ARG A 33 -1.202 13.735 -2.777 1.00 0.00 C ATOM 481 NH1 ARG A 33 -2.447 13.510 -2.383 1.00 0.00 N ATOM 482 NH2 ARG A 33 -0.728 14.974 -2.788 1.00 0.00 N ATOM 0 H ARG A 33 0.486 7.840 -4.558 1.00 0.00 H new ATOM 0 HA ARG A 33 2.247 9.786 -5.408 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.950 9.317 -2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.776 10.801 -3.130 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.173 11.094 -5.038 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.681 9.658 -4.508 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.928 11.291 -3.438 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.774 10.908 -2.177 1.00 0.00 H new ATOM 0 HE ARG A 33 0.525 12.931 -3.454 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.814 12.558 -2.372 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.038 14.288 -2.091 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.230 15.151 -3.089 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.322 15.750 -2.495 1.00 0.00 H new ATOM 496 N VAL A 34 3.513 7.860 -3.059 1.00 0.00 N ATOM 497 CA VAL A 34 4.752 7.488 -2.387 1.00 0.00 C ATOM 498 C VAL A 34 5.863 7.213 -3.395 1.00 0.00 C ATOM 499 O VAL A 34 7.016 7.587 -3.181 1.00 0.00 O ATOM 500 CB VAL A 34 4.558 6.243 -1.501 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.448 6.477 -0.487 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.261 5.021 -2.357 1.00 0.00 C ATOM 0 H VAL A 34 2.721 7.253 -2.849 1.00 0.00 H new ATOM 0 HA VAL A 34 5.037 8.332 -1.758 1.00 0.00 H new ATOM 0 HB VAL A 34 5.483 6.059 -0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.325 5.587 0.130 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.707 7.325 0.147 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.515 6.687 -1.011 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.127 4.151 -1.715 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.351 5.192 -2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.093 4.844 -3.039 1.00 0.00 H new ATOM 512 N HIS A 35 5.507 6.557 -4.495 1.00 0.00 N ATOM 513 CA HIS A 35 6.474 6.232 -5.537 1.00 0.00 C ATOM 514 C HIS A 35 6.898 7.486 -6.295 1.00 0.00 C ATOM 515 O HIS A 35 8.059 7.631 -6.679 1.00 0.00 O ATOM 516 CB HIS A 35 5.883 5.210 -6.510 1.00 0.00 C ATOM 517 CG HIS A 35 5.612 3.876 -5.885 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.611 3.028 -5.458 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.445 3.246 -5.615 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.071 1.933 -4.954 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.757 2.040 -5.037 1.00 0.00 N ATOM 0 H HIS A 35 4.557 6.240 -4.688 1.00 0.00 H new ATOM 0 HA HIS A 35 7.354 5.802 -5.060 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.954 5.606 -6.920 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.569 5.078 -7.346 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.611 3.217 -5.521 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.453 3.622 -5.817 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.612 1.093 -4.544 1.00 0.00 H new ATOM 529 N THR A 36 5.949 8.393 -6.508 1.00 0.00 N ATOM 530 CA THR A 36 6.223 9.634 -7.221 1.00 0.00 C ATOM 531 C THR A 36 7.003 10.609 -6.346 1.00 0.00 C ATOM 532 O THR A 36 6.419 11.393 -5.600 1.00 0.00 O ATOM 533 CB THR A 36 4.922 10.311 -7.691 1.00 0.00 C ATOM 534 OG1 THR A 36 4.113 10.656 -6.561 1.00 0.00 O ATOM 535 CG2 THR A 36 4.141 9.395 -8.620 1.00 0.00 C ATOM 0 H THR A 36 4.983 8.291 -6.196 1.00 0.00 H new ATOM 0 HA THR A 36 6.823 9.372 -8.093 1.00 0.00 H new ATOM 0 HB THR A 36 5.186 11.216 -8.237 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.677 10.722 -5.763 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.226 9.894 -8.939 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.749 9.159 -9.493 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.887 8.474 -8.095 1.00 0.00 H new