USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 155 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 154:sc= 0.484 USER MOD Set 1.2: A 18 CYS SG : rot -36:sc= -2.44 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 152:sc= -0.102 (180deg=-1) USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.36 K(o=-1.7,f=-4.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -51:sc= 0.136 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0399 X(o=-0.04,f=-0.49) USER MOD Single : A 25 LYS NZ :NH3+ -159:sc= -0.0339 (180deg=-0.594) USER MOD Single : A 27 HIS : no HD1:sc= -0.0848 X(o=-0.085,f=-0.012) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.358 -4.544 -2.805 1.00 0.00 N ATOM 125 CA PRO A 12 -14.227 -3.548 -3.873 1.00 0.00 C ATOM 126 C PRO A 12 -13.014 -2.644 -3.677 1.00 0.00 C ATOM 127 O PRO A 12 -12.696 -1.822 -4.536 1.00 0.00 O ATOM 128 CB PRO A 12 -15.521 -2.738 -3.762 1.00 0.00 C ATOM 129 CG PRO A 12 -15.947 -2.896 -2.343 1.00 0.00 C ATOM 130 CD PRO A 12 -15.513 -4.276 -1.932 1.00 0.00 C ATOM 0 HA PRO A 12 -14.081 -4.012 -4.848 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.354 -1.690 -4.011 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.282 -3.111 -4.448 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.486 -2.137 -1.710 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.026 -2.781 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.237 -4.313 -0.878 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.307 -5.008 -2.080 1.00 0.00 H new ATOM 138 N TYR A 13 -12.342 -2.802 -2.542 1.00 0.00 N ATOM 139 CA TYR A 13 -11.165 -1.999 -2.233 1.00 0.00 C ATOM 140 C TYR A 13 -10.031 -2.874 -1.707 1.00 0.00 C ATOM 141 O TYR A 13 -10.115 -3.423 -0.609 1.00 0.00 O ATOM 142 CB TYR A 13 -11.513 -0.922 -1.204 1.00 0.00 C ATOM 143 CG TYR A 13 -12.732 -0.106 -1.570 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.636 0.966 -2.448 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.979 -0.406 -1.037 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.747 1.715 -2.785 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.096 0.336 -1.369 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.974 1.396 -2.244 1.00 0.00 C ATOM 149 OH TYR A 13 -16.084 2.139 -2.576 1.00 0.00 O ATOM 0 H TYR A 13 -12.592 -3.479 -1.821 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.832 -1.519 -3.153 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.681 -1.396 -0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.660 -0.253 -1.088 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.676 1.218 -2.875 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.077 -1.234 -0.351 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.655 2.546 -3.469 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.058 0.088 -0.946 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.868 1.782 -2.109 1.00 0.00 H new ATOM 159 N GLU A 14 -8.971 -2.997 -2.499 1.00 0.00 N ATOM 160 CA GLU A 14 -7.820 -3.805 -2.114 1.00 0.00 C ATOM 161 C GLU A 14 -6.516 -3.110 -2.494 1.00 0.00 C ATOM 162 O GLU A 14 -6.398 -2.535 -3.576 1.00 0.00 O ATOM 163 CB GLU A 14 -7.889 -5.182 -2.778 1.00 0.00 C ATOM 164 CG GLU A 14 -6.602 -5.980 -2.659 1.00 0.00 C ATOM 165 CD GLU A 14 -5.653 -5.731 -3.815 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.778 -4.674 -4.468 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.784 -6.592 -4.067 1.00 0.00 O ATOM 0 H GLU A 14 -8.885 -2.548 -3.411 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.843 -3.931 -1.032 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.703 -5.752 -2.330 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.132 -5.056 -3.833 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.105 -5.723 -1.724 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.841 -7.043 -2.612 1.00 0.00 H new ATOM 174 N CYS A 15 -5.538 -3.167 -1.596 1.00 0.00 N ATOM 175 CA CYS A 15 -4.242 -2.543 -1.834 1.00 0.00 C ATOM 176 C CYS A 15 -3.342 -3.458 -2.659 1.00 0.00 C ATOM 177 O CYS A 15 -3.589 -4.660 -2.767 1.00 0.00 O ATOM 178 CB CYS A 15 -3.563 -2.204 -0.506 1.00 0.00 C ATOM 179 SG CYS A 15 -2.094 -1.140 -0.672 1.00 0.00 S ATOM 0 H CYS A 15 -5.619 -3.640 -0.696 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.407 -1.623 -2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.285 -1.709 0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.273 -3.131 -0.012 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.923 -0.462 0.424 1.00 0.00 H new ATOM 184 N LYS A 16 -2.295 -2.882 -3.241 1.00 0.00 N ATOM 185 CA LYS A 16 -1.356 -3.644 -4.055 1.00 0.00 C ATOM 186 C LYS A 16 0.018 -3.696 -3.395 1.00 0.00 C ATOM 187 O LYS A 16 0.819 -4.588 -3.676 1.00 0.00 O ATOM 188 CB LYS A 16 -1.240 -3.025 -5.450 1.00 0.00 C ATOM 189 CG LYS A 16 -2.505 -3.154 -6.280 1.00 0.00 C ATOM 190 CD LYS A 16 -2.797 -4.604 -6.630 1.00 0.00 C ATOM 191 CE LYS A 16 -3.902 -4.715 -7.669 1.00 0.00 C ATOM 192 NZ LYS A 16 -4.136 -6.127 -8.080 1.00 0.00 N ATOM 0 H LYS A 16 -2.076 -1.889 -3.164 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.735 -4.662 -4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.987 -1.969 -5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.416 -3.501 -5.982 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.347 -2.735 -5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.402 -2.571 -7.195 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.891 -5.077 -7.009 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.087 -5.145 -5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.824 -4.297 -7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.639 -4.121 -8.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.896 -6.161 -8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.264 -6.519 -8.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.412 -6.689 -7.250 1.00 0.00 H new ATOM 206 N VAL A 17 0.284 -2.736 -2.515 1.00 0.00 N ATOM 207 CA VAL A 17 1.561 -2.675 -1.813 1.00 0.00 C ATOM 208 C VAL A 17 1.633 -3.727 -0.712 1.00 0.00 C ATOM 209 O VAL A 17 2.587 -4.503 -0.641 1.00 0.00 O ATOM 210 CB VAL A 17 1.795 -1.284 -1.194 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.101 -1.258 -0.415 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.788 -0.213 -2.275 1.00 0.00 C ATOM 0 H VAL A 17 -0.367 -1.990 -2.271 1.00 0.00 H new ATOM 0 HA VAL A 17 2.338 -2.872 -2.552 1.00 0.00 H new ATOM 0 HB VAL A 17 0.982 -1.073 -0.499 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.249 -0.267 0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.063 -1.998 0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.929 -1.490 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.955 0.764 -1.821 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.580 -0.418 -2.995 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.824 -0.216 -2.784 1.00 0.00 H new ATOM 222 N CYS A 18 0.619 -3.748 0.146 1.00 0.00 N ATOM 223 CA CYS A 18 0.566 -4.705 1.245 1.00 0.00 C ATOM 224 C CYS A 18 -0.604 -5.670 1.071 1.00 0.00 C ATOM 225 O CYS A 18 -0.963 -6.400 1.994 1.00 0.00 O ATOM 226 CB CYS A 18 0.442 -3.972 2.582 1.00 0.00 C ATOM 227 SG CYS A 18 -1.006 -2.872 2.695 1.00 0.00 S ATOM 0 H CYS A 18 -0.178 -3.113 0.102 1.00 0.00 H new ATOM 0 HA CYS A 18 1.492 -5.280 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.389 -4.708 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.345 -3.384 2.747 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.220 -2.317 1.539 1.00 0.00 H new ATOM 232 N SER A 19 -1.194 -5.666 -0.120 1.00 0.00 N ATOM 233 CA SER A 19 -2.325 -6.538 -0.416 1.00 0.00 C ATOM 234 C SER A 19 -3.373 -6.461 0.690 1.00 0.00 C ATOM 235 O SER A 19 -4.147 -7.396 0.896 1.00 0.00 O ATOM 236 CB SER A 19 -1.852 -7.983 -0.585 1.00 0.00 C ATOM 237 OG SER A 19 -2.816 -8.757 -1.277 1.00 0.00 O ATOM 0 H SER A 19 -0.908 -5.069 -0.896 1.00 0.00 H new ATOM 0 HA SER A 19 -2.778 -6.200 -1.348 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.909 -7.999 -1.131 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.662 -8.424 0.394 1.00 0.00 H new ATOM 0 HG SER A 19 -3.692 -8.644 -0.852 1.00 0.00 H new ATOM 243 N LYS A 20 -3.393 -5.338 1.400 1.00 0.00 N ATOM 244 CA LYS A 20 -4.346 -5.135 2.485 1.00 0.00 C ATOM 245 C LYS A 20 -5.708 -4.714 1.941 1.00 0.00 C ATOM 246 O LYS A 20 -5.843 -3.654 1.331 1.00 0.00 O ATOM 247 CB LYS A 20 -3.825 -4.075 3.458 1.00 0.00 C ATOM 248 CG LYS A 20 -4.733 -3.848 4.654 1.00 0.00 C ATOM 249 CD LYS A 20 -4.028 -3.064 5.749 1.00 0.00 C ATOM 250 CE LYS A 20 -3.314 -3.988 6.724 1.00 0.00 C ATOM 251 NZ LYS A 20 -1.935 -4.318 6.268 1.00 0.00 N ATOM 0 H LYS A 20 -2.760 -4.554 1.243 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.462 -6.081 3.015 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.839 -4.373 3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.700 -3.133 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.626 -3.309 4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.064 -4.809 5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.308 -2.379 5.302 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.754 -2.456 6.288 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.269 -3.515 7.705 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.888 -4.907 6.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.335 -4.519 7.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.964 -5.154 5.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.541 -3.512 5.742 1.00 0.00 H new ATOM 265 N ALA A 21 -6.714 -5.552 2.168 1.00 0.00 N ATOM 266 CA ALA A 21 -8.066 -5.265 1.704 1.00 0.00 C ATOM 267 C ALA A 21 -8.883 -4.570 2.788 1.00 0.00 C ATOM 268 O ALA A 21 -8.650 -4.772 3.980 1.00 0.00 O ATOM 269 CB ALA A 21 -8.755 -6.548 1.261 1.00 0.00 C ATOM 0 H ALA A 21 -6.619 -6.435 2.670 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.995 -4.590 0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.764 -6.319 0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.189 -7.003 0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.807 -7.242 2.100 1.00 0.00 H new ATOM 275 N PHE A 22 -9.841 -3.751 2.366 1.00 0.00 N ATOM 276 CA PHE A 22 -10.691 -3.024 3.302 1.00 0.00 C ATOM 277 C PHE A 22 -12.163 -3.169 2.924 1.00 0.00 C ATOM 278 O PHE A 22 -12.493 -3.612 1.824 1.00 0.00 O ATOM 279 CB PHE A 22 -10.304 -1.544 3.332 1.00 0.00 C ATOM 280 CG PHE A 22 -8.857 -1.310 3.660 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.445 -1.171 4.976 1.00 0.00 C ATOM 282 CD2 PHE A 22 -7.909 -1.229 2.653 1.00 0.00 C ATOM 283 CE1 PHE A 22 -7.115 -0.954 5.280 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.577 -1.013 2.952 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.179 -0.876 4.267 1.00 0.00 C ATOM 0 H PHE A 22 -10.048 -3.574 1.383 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.544 -3.451 4.294 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.525 -1.099 2.362 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.923 -1.030 4.067 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -9.172 -1.233 5.773 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.214 -1.336 1.623 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.807 -0.845 6.309 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.848 -0.951 2.158 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.139 -0.708 4.503 1.00 0.00 H new ATOM 295 N THR A 23 -13.044 -2.793 3.846 1.00 0.00 N ATOM 296 CA THR A 23 -14.479 -2.882 3.612 1.00 0.00 C ATOM 297 C THR A 23 -15.036 -1.558 3.102 1.00 0.00 C ATOM 298 O THR A 23 -15.969 -1.536 2.299 1.00 0.00 O ATOM 299 CB THR A 23 -15.234 -3.283 4.894 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.629 -3.440 4.613 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.045 -2.237 5.983 1.00 0.00 C ATOM 0 H THR A 23 -12.788 -2.424 4.762 1.00 0.00 H new ATOM 0 HA THR A 23 -14.628 -3.652 2.855 1.00 0.00 H new ATOM 0 HB THR A 23 -14.827 -4.230 5.247 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.101 -3.696 5.433 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.587 -2.542 6.878 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.984 -2.142 6.216 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.428 -1.277 5.636 1.00 0.00 H new ATOM 309 N GLN A 24 -14.458 -0.458 3.572 1.00 0.00 N ATOM 310 CA GLN A 24 -14.898 0.870 3.161 1.00 0.00 C ATOM 311 C GLN A 24 -13.741 1.669 2.570 1.00 0.00 C ATOM 312 O GLN A 24 -12.637 1.679 3.114 1.00 0.00 O ATOM 313 CB GLN A 24 -15.497 1.623 4.351 1.00 0.00 C ATOM 314 CG GLN A 24 -16.980 1.359 4.554 1.00 0.00 C ATOM 315 CD GLN A 24 -17.844 2.065 3.527 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.623 3.235 3.211 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.835 1.357 2.999 1.00 0.00 N ATOM 0 H GLN A 24 -13.685 -0.460 4.237 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.662 0.750 2.393 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.959 1.342 5.256 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.343 2.693 4.208 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.165 0.286 4.503 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -17.270 1.685 5.553 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.982 0.390 3.290 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.449 1.780 2.303 1.00 0.00 H new ATOM 326 N LYS A 25 -14.001 2.337 1.451 1.00 0.00 N ATOM 327 CA LYS A 25 -12.982 3.140 0.785 1.00 0.00 C ATOM 328 C LYS A 25 -12.296 4.078 1.773 1.00 0.00 C ATOM 329 O LYS A 25 -11.095 4.327 1.675 1.00 0.00 O ATOM 330 CB LYS A 25 -13.605 3.949 -0.355 1.00 0.00 C ATOM 331 CG LYS A 25 -14.418 5.141 0.119 1.00 0.00 C ATOM 332 CD LYS A 25 -13.560 6.390 0.235 1.00 0.00 C ATOM 333 CE LYS A 25 -13.550 7.182 -1.064 1.00 0.00 C ATOM 334 NZ LYS A 25 -12.444 6.755 -1.966 1.00 0.00 N ATOM 0 H LYS A 25 -14.909 2.338 0.986 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.233 2.463 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.812 4.300 -1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.246 3.295 -0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.237 5.324 -0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.866 4.915 1.086 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -13.937 7.018 1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.540 6.109 0.499 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.505 7.054 -1.574 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.447 8.244 -0.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.241 7.513 -2.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.592 6.559 -1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.726 5.895 -2.478 1.00 0.00 H new ATOM 348 N ALA A 26 -13.068 4.595 2.724 1.00 0.00 N ATOM 349 CA ALA A 26 -12.533 5.503 3.731 1.00 0.00 C ATOM 350 C ALA A 26 -11.281 4.925 4.382 1.00 0.00 C ATOM 351 O ALA A 26 -10.308 5.640 4.623 1.00 0.00 O ATOM 352 CB ALA A 26 -13.589 5.801 4.785 1.00 0.00 C ATOM 0 H ALA A 26 -14.065 4.401 2.818 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.256 6.434 3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.177 6.480 5.531 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.455 6.264 4.312 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.893 4.872 5.268 1.00 0.00 H new ATOM 358 N HIS A 27 -11.313 3.626 4.666 1.00 0.00 N ATOM 359 CA HIS A 27 -10.180 2.952 5.290 1.00 0.00 C ATOM 360 C HIS A 27 -8.982 2.916 4.346 1.00 0.00 C ATOM 361 O HIS A 27 -7.856 3.217 4.744 1.00 0.00 O ATOM 362 CB HIS A 27 -10.566 1.530 5.696 1.00 0.00 C ATOM 363 CG HIS A 27 -11.377 1.466 6.954 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.203 0.406 7.264 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.484 2.338 7.984 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.784 0.629 8.429 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.364 1.795 8.887 1.00 0.00 N ATOM 0 H HIS A 27 -12.111 3.020 4.474 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.901 3.514 6.182 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.131 1.070 4.885 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.659 0.940 5.827 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.972 3.284 8.078 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.483 -0.029 8.923 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.648 2.222 9.769 1.00 0.00 H new ATOM 375 N LEU A 28 -9.232 2.547 3.095 1.00 0.00 N ATOM 376 CA LEU A 28 -8.174 2.471 2.093 1.00 0.00 C ATOM 377 C LEU A 28 -7.550 3.842 1.855 1.00 0.00 C ATOM 378 O LEU A 28 -6.341 4.020 2.002 1.00 0.00 O ATOM 379 CB LEU A 28 -8.726 1.914 0.780 1.00 0.00 C ATOM 380 CG LEU A 28 -7.753 1.885 -0.399 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.865 0.653 -0.328 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.511 1.923 -1.718 1.00 0.00 C ATOM 0 H LEU A 28 -10.158 2.296 2.750 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.401 1.800 2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.078 0.898 0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.595 2.507 0.494 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.118 2.769 -0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.179 0.650 -1.175 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.295 0.669 0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.484 -0.244 -0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.802 1.902 -2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.171 1.058 -1.783 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.103 2.836 -1.771 1.00 0.00 H new ATOM 394 N ALA A 29 -8.384 4.810 1.488 1.00 0.00 N ATOM 395 CA ALA A 29 -7.915 6.167 1.233 1.00 0.00 C ATOM 396 C ALA A 29 -7.050 6.673 2.383 1.00 0.00 C ATOM 397 O ALA A 29 -6.057 7.367 2.164 1.00 0.00 O ATOM 398 CB ALA A 29 -9.096 7.099 1.008 1.00 0.00 C ATOM 0 H ALA A 29 -9.388 4.680 1.361 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.302 6.151 0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.732 8.109 0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.673 6.755 0.150 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.731 7.102 1.894 1.00 0.00 H new ATOM 404 N GLN A 30 -7.434 6.322 3.605 1.00 0.00 N ATOM 405 CA GLN A 30 -6.693 6.743 4.789 1.00 0.00 C ATOM 406 C GLN A 30 -5.411 5.933 4.945 1.00 0.00 C ATOM 407 O GLN A 30 -4.492 6.337 5.658 1.00 0.00 O ATOM 408 CB GLN A 30 -7.561 6.592 6.040 1.00 0.00 C ATOM 409 CG GLN A 30 -8.530 7.745 6.250 1.00 0.00 C ATOM 410 CD GLN A 30 -7.935 8.863 7.083 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.028 8.856 8.311 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.318 9.833 6.418 1.00 0.00 N ATOM 0 H GLN A 30 -8.253 5.747 3.802 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.425 7.792 4.665 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.125 5.662 5.971 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.914 6.508 6.913 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.833 8.141 5.281 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.431 7.373 6.738 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.264 9.799 5.400 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.898 10.612 6.925 1.00 0.00 H new ATOM 421 N HIS A 31 -5.354 4.788 4.272 1.00 0.00 N ATOM 422 CA HIS A 31 -4.183 3.920 4.336 1.00 0.00 C ATOM 423 C HIS A 31 -3.200 4.252 3.218 1.00 0.00 C ATOM 424 O HIS A 31 -2.064 4.650 3.476 1.00 0.00 O ATOM 425 CB HIS A 31 -4.603 2.453 4.243 1.00 0.00 C ATOM 426 CG HIS A 31 -3.537 1.559 3.687 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.361 1.286 4.354 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.476 0.874 2.522 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.622 0.473 3.621 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.276 0.207 2.505 1.00 0.00 N ATOM 0 H HIS A 31 -6.105 4.440 3.676 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.689 4.088 5.293 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.881 2.099 5.236 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.492 2.377 3.617 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.103 1.654 5.269 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.230 0.855 1.749 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.648 0.091 3.889 1.00 0.00 H new