USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 184 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 -150:sc= 0.45 USER MOD Set 1.2: A 18 CYS SG : rot -90:sc= -0.738 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.601 K(o=-2.8,f=-3.9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.87 K(o=-2.8,f=-3.8) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 175:sc= 1.39 (180deg=0) USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= -0.234 USER MOD Single : A 12 THR OG1 : rot -20:sc= 0.277 USER MOD Single : A 20 MET CE :methyl -165:sc= -1.79 (180deg=-3.38!) USER MOD Single : A 23 SER OG : rot 180:sc= -0.169 USER MOD Single : A 24 GLN : amide:sc= -0.49 X(o=-0.49,f=-0.47) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.23 X(o=-1.2,f=-1) USER MOD Single : A 33 ASN : amide:sc= -2.8! C(o=-2.8!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.826 9.193 -8.198 1.00 0.00 N ATOM 128 CA THR A 12 -7.672 8.051 -7.875 1.00 0.00 C ATOM 129 C THR A 12 -7.120 6.768 -8.485 1.00 0.00 C ATOM 130 O THR A 12 -7.202 6.561 -9.696 1.00 0.00 O ATOM 131 CB THR A 12 -9.115 8.263 -8.371 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.102 8.820 -9.690 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.879 9.186 -7.433 1.00 0.00 C ATOM 0 HA THR A 12 -7.679 7.960 -6.789 1.00 0.00 H new ATOM 0 HB THR A 12 -9.616 7.295 -8.390 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.231 9.236 -9.861 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.895 9.321 -7.803 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.912 8.746 -6.436 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.378 10.153 -7.386 1.00 0.00 H new ATOM 141 N TRP A 13 -6.560 5.910 -7.641 1.00 0.00 N ATOM 142 CA TRP A 13 -5.995 4.646 -8.098 1.00 0.00 C ATOM 143 C TRP A 13 -6.832 3.468 -7.612 1.00 0.00 C ATOM 144 O TRP A 13 -6.814 3.126 -6.429 1.00 0.00 O ATOM 145 CB TRP A 13 -4.554 4.500 -7.607 1.00 0.00 C ATOM 146 CG TRP A 13 -3.709 5.709 -7.878 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.053 6.473 -6.956 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.432 6.292 -9.156 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.384 7.496 -7.583 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.600 7.407 -8.933 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.804 5.980 -10.466 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.137 8.209 -9.973 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.343 6.777 -11.497 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.517 7.881 -11.246 1.00 0.00 C ATOM 0 H TRP A 13 -6.485 6.066 -6.636 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.002 4.647 -9.188 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.561 4.303 -6.535 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.100 3.633 -8.087 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.059 6.299 -5.890 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.818 8.207 -7.119 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.440 5.131 -10.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.500 9.060 -9.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.624 6.545 -12.514 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.174 8.485 -12.073 1.00 0.00 H new ATOM 165 N LYS A 14 -7.566 2.850 -8.531 1.00 0.00 N ATOM 166 CA LYS A 14 -8.409 1.708 -8.196 1.00 0.00 C ATOM 167 C LYS A 14 -7.783 0.407 -8.687 1.00 0.00 C ATOM 168 O LYS A 14 -6.829 0.420 -9.465 1.00 0.00 O ATOM 169 CB LYS A 14 -9.801 1.880 -8.809 1.00 0.00 C ATOM 170 CG LYS A 14 -10.547 3.098 -8.292 1.00 0.00 C ATOM 171 CD LYS A 14 -11.589 3.578 -9.288 1.00 0.00 C ATOM 172 CE LYS A 14 -12.806 2.665 -9.306 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.746 2.973 -8.193 1.00 0.00 N ATOM 0 H LYS A 14 -7.594 3.121 -9.514 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.499 1.660 -7.111 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.705 1.956 -9.892 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.392 0.988 -8.603 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.031 2.855 -7.346 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.838 3.901 -8.090 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.897 4.592 -9.033 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.149 3.619 -10.285 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.325 2.770 -10.259 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.482 1.627 -9.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.601 2.388 -8.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.286 2.768 -7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.009 3.979 -8.229 1.00 0.00 H new ATOM 187 N CYS A 15 -8.327 -0.716 -8.229 1.00 0.00 N ATOM 188 CA CYS A 15 -7.823 -2.026 -8.622 1.00 0.00 C ATOM 189 C CYS A 15 -8.667 -2.618 -9.747 1.00 0.00 C ATOM 190 O CYS A 15 -9.623 -1.998 -10.212 1.00 0.00 O ATOM 191 CB CYS A 15 -7.817 -2.974 -7.421 1.00 0.00 C ATOM 192 SG CYS A 15 -6.516 -4.248 -7.486 1.00 0.00 S ATOM 0 H CYS A 15 -9.117 -0.744 -7.585 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.802 -1.902 -8.984 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.692 -2.389 -6.510 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.788 -3.465 -7.354 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.924 -5.317 -6.868 1.00 0.00 H new ATOM 197 N ARG A 16 -8.305 -3.822 -10.179 1.00 0.00 N ATOM 198 CA ARG A 16 -9.028 -4.498 -11.249 1.00 0.00 C ATOM 199 C ARG A 16 -9.777 -5.716 -10.715 1.00 0.00 C ATOM 200 O ARG A 16 -10.991 -5.831 -10.883 1.00 0.00 O ATOM 201 CB ARG A 16 -8.061 -4.926 -12.355 1.00 0.00 C ATOM 202 CG ARG A 16 -8.747 -5.569 -13.549 1.00 0.00 C ATOM 203 CD ARG A 16 -8.896 -7.071 -13.364 1.00 0.00 C ATOM 204 NE ARG A 16 -10.042 -7.602 -14.098 1.00 0.00 N ATOM 205 CZ ARG A 16 -9.988 -7.982 -15.370 1.00 0.00 C ATOM 206 NH1 ARG A 16 -8.851 -7.891 -16.045 1.00 0.00 N ATOM 207 NH2 ARG A 16 -11.074 -8.455 -15.968 1.00 0.00 N ATOM 0 H ARG A 16 -7.516 -4.349 -9.804 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.755 -3.798 -11.661 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.502 -4.054 -12.694 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.337 -5.628 -11.941 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.730 -5.120 -13.691 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.171 -5.368 -14.452 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.987 -7.570 -13.701 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.009 -7.296 -12.303 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.932 -7.686 -13.607 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.014 -7.528 -15.588 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.813 -8.184 -17.021 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.950 -8.527 -15.451 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.032 -8.747 -16.945 1.00 0.00 H new ATOM 221 N GLU A 17 -9.045 -6.620 -10.073 1.00 0.00 N ATOM 222 CA GLU A 17 -9.641 -7.829 -9.517 1.00 0.00 C ATOM 223 C GLU A 17 -10.730 -7.483 -8.506 1.00 0.00 C ATOM 224 O GLU A 17 -11.913 -7.735 -8.739 1.00 0.00 O ATOM 225 CB GLU A 17 -8.568 -8.693 -8.850 1.00 0.00 C ATOM 226 CG GLU A 17 -7.562 -9.276 -9.829 1.00 0.00 C ATOM 227 CD GLU A 17 -6.365 -8.371 -10.044 1.00 0.00 C ATOM 228 OE1 GLU A 17 -6.442 -7.484 -10.919 1.00 0.00 O ATOM 229 OE2 GLU A 17 -5.351 -8.549 -9.337 1.00 0.00 O ATOM 0 H GLU A 17 -8.039 -6.539 -9.925 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.093 -8.390 -10.335 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.037 -8.093 -8.111 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.052 -9.507 -8.311 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.220 -10.243 -9.460 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.053 -9.455 -10.785 1.00 0.00 H new ATOM 236 N CYS A 18 -10.323 -6.903 -7.381 1.00 0.00 N ATOM 237 CA CYS A 18 -11.262 -6.523 -6.333 1.00 0.00 C ATOM 238 C CYS A 18 -11.956 -5.207 -6.676 1.00 0.00 C ATOM 239 O CYS A 18 -13.101 -4.978 -6.287 1.00 0.00 O ATOM 240 CB CYS A 18 -10.538 -6.395 -4.992 1.00 0.00 C ATOM 241 SG CYS A 18 -9.168 -5.194 -4.998 1.00 0.00 S ATOM 0 H CYS A 18 -9.348 -6.686 -7.172 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.018 -7.304 -6.257 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.259 -6.104 -4.228 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.149 -7.372 -4.707 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.067 -5.794 -5.341 1.00 0.00 H new ATOM 246 N ASP A 19 -11.255 -4.348 -7.407 1.00 0.00 N ATOM 247 CA ASP A 19 -11.803 -3.056 -7.804 1.00 0.00 C ATOM 248 C ASP A 19 -11.852 -2.099 -6.618 1.00 0.00 C ATOM 249 O ASP A 19 -12.767 -1.285 -6.502 1.00 0.00 O ATOM 250 CB ASP A 19 -13.204 -3.232 -8.392 1.00 0.00 C ATOM 251 CG ASP A 19 -13.656 -2.019 -9.182 1.00 0.00 C ATOM 252 OD1 ASP A 19 -13.147 -0.911 -8.912 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.519 -2.179 -10.071 1.00 0.00 O ATOM 0 H ASP A 19 -10.306 -4.523 -7.737 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.149 -2.629 -8.565 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.216 -4.109 -9.039 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.912 -3.422 -7.586 1.00 0.00 H new ATOM 258 N MET A 20 -10.861 -2.204 -5.738 1.00 0.00 N ATOM 259 CA MET A 20 -10.792 -1.347 -4.560 1.00 0.00 C ATOM 260 C MET A 20 -10.288 0.045 -4.929 1.00 0.00 C ATOM 261 O MET A 20 -9.789 0.262 -6.034 1.00 0.00 O ATOM 262 CB MET A 20 -9.878 -1.970 -3.503 1.00 0.00 C ATOM 263 CG MET A 20 -10.326 -1.699 -2.076 1.00 0.00 C ATOM 264 SD MET A 20 -9.180 -2.361 -0.851 1.00 0.00 S ATOM 265 CE MET A 20 -8.553 -0.849 -0.122 1.00 0.00 C ATOM 0 H MET A 20 -10.096 -2.873 -5.818 1.00 0.00 H new ATOM 0 HA MET A 20 -11.798 -1.253 -4.150 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.833 -3.047 -3.663 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.867 -1.586 -3.637 1.00 0.00 H new ATOM 0 HG2 MET A 20 -10.428 -0.624 -1.929 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.312 -2.137 -1.919 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.655 -1.068 0.455 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.313 -0.137 -0.911 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.310 -0.421 0.535 1.00 0.00 H new ATOM 275 N CYS A 21 -10.422 0.983 -3.998 1.00 0.00 N ATOM 276 CA CYS A 21 -9.981 2.355 -4.227 1.00 0.00 C ATOM 277 C CYS A 21 -8.928 2.765 -3.203 1.00 0.00 C ATOM 278 O CYS A 21 -9.078 2.512 -2.007 1.00 0.00 O ATOM 279 CB CYS A 21 -11.172 3.312 -4.164 1.00 0.00 C ATOM 280 SG CYS A 21 -12.546 2.854 -5.246 1.00 0.00 S ATOM 0 H CYS A 21 -10.832 0.819 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.535 2.407 -5.220 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.533 3.359 -3.137 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.834 4.314 -4.429 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.505 3.722 -5.120 1.00 0.00 H new ATOM 286 N PHE A 22 -7.862 3.399 -3.680 1.00 0.00 N ATOM 287 CA PHE A 22 -6.782 3.842 -2.806 1.00 0.00 C ATOM 288 C PHE A 22 -6.459 5.314 -3.043 1.00 0.00 C ATOM 289 O PHE A 22 -7.013 5.944 -3.944 1.00 0.00 O ATOM 290 CB PHE A 22 -5.530 2.991 -3.035 1.00 0.00 C ATOM 291 CG PHE A 22 -5.747 1.526 -2.782 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.227 0.700 -3.786 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.472 0.976 -1.541 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.427 -0.648 -3.557 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.669 -0.372 -1.306 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.149 -1.185 -2.315 1.00 0.00 C ATOM 0 H PHE A 22 -7.723 3.617 -4.667 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.112 3.722 -1.774 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.190 3.128 -4.062 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.732 3.350 -2.384 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.447 1.115 -4.759 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.099 1.607 -0.748 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.800 -1.281 -4.348 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.448 -0.789 -0.335 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.306 -2.238 -2.133 1.00 0.00 H new ATOM 306 N SER A 23 -5.561 5.856 -2.227 1.00 0.00 N ATOM 307 CA SER A 23 -5.168 7.256 -2.344 1.00 0.00 C ATOM 308 C SER A 23 -3.864 7.390 -3.125 1.00 0.00 C ATOM 309 O SER A 23 -3.742 8.240 -4.006 1.00 0.00 O ATOM 310 CB SER A 23 -5.012 7.882 -0.957 1.00 0.00 C ATOM 311 OG SER A 23 -3.853 7.393 -0.305 1.00 0.00 O ATOM 0 H SER A 23 -5.092 5.347 -1.478 1.00 0.00 H new ATOM 0 HA SER A 23 -5.952 7.784 -2.886 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.951 8.966 -1.049 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.893 7.662 -0.354 1.00 0.00 H new ATOM 0 HG SER A 23 -3.775 7.809 0.579 1.00 0.00 H new ATOM 317 N GLN A 24 -2.894 6.544 -2.794 1.00 0.00 N ATOM 318 CA GLN A 24 -1.599 6.568 -3.463 1.00 0.00 C ATOM 319 C GLN A 24 -1.441 5.366 -4.389 1.00 0.00 C ATOM 320 O GLN A 24 -1.828 4.250 -4.043 1.00 0.00 O ATOM 321 CB GLN A 24 -0.468 6.585 -2.433 1.00 0.00 C ATOM 322 CG GLN A 24 -0.246 7.947 -1.795 1.00 0.00 C ATOM 323 CD GLN A 24 -0.294 9.078 -2.804 1.00 0.00 C ATOM 324 OE1 GLN A 24 -1.078 10.017 -2.663 1.00 0.00 O ATOM 325 NE2 GLN A 24 0.546 8.994 -3.828 1.00 0.00 N ATOM 0 H GLN A 24 -2.980 5.834 -2.067 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.547 7.476 -4.064 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.689 5.859 -1.651 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.456 6.264 -2.915 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.005 8.114 -1.031 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.721 7.955 -1.291 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.178 8.197 -3.905 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.559 9.726 -4.538 1.00 0.00 H new ATOM 334 N ALA A 25 -0.872 5.603 -5.566 1.00 0.00 N ATOM 335 CA ALA A 25 -0.662 4.539 -6.540 1.00 0.00 C ATOM 336 C ALA A 25 0.336 3.509 -6.022 1.00 0.00 C ATOM 337 O ALA A 25 0.069 2.307 -6.043 1.00 0.00 O ATOM 338 CB ALA A 25 -0.184 5.121 -7.862 1.00 0.00 C ATOM 0 H ALA A 25 -0.548 6.522 -5.868 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.615 4.034 -6.701 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.031 4.315 -8.580 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.933 5.813 -8.247 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.755 5.652 -7.707 1.00 0.00 H new ATOM 344 N SER A 26 1.486 3.987 -5.557 1.00 0.00 N ATOM 345 CA SER A 26 2.526 3.106 -5.038 1.00 0.00 C ATOM 346 C SER A 26 1.925 2.023 -4.148 1.00 0.00 C ATOM 347 O SER A 26 2.301 0.854 -4.234 1.00 0.00 O ATOM 348 CB SER A 26 3.560 3.913 -4.251 1.00 0.00 C ATOM 349 OG SER A 26 2.943 4.676 -3.229 1.00 0.00 O ATOM 0 H SER A 26 1.721 4.979 -5.529 1.00 0.00 H new ATOM 0 HA SER A 26 3.017 2.625 -5.884 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.295 3.238 -3.812 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.100 4.575 -4.927 1.00 0.00 H new ATOM 0 HG SER A 26 3.626 5.181 -2.740 1.00 0.00 H new ATOM 355 N SER A 27 0.989 2.420 -3.291 1.00 0.00 N ATOM 356 CA SER A 27 0.338 1.485 -2.382 1.00 0.00 C ATOM 357 C SER A 27 -0.451 0.434 -3.156 1.00 0.00 C ATOM 358 O SER A 27 -0.408 -0.754 -2.834 1.00 0.00 O ATOM 359 CB SER A 27 -0.591 2.234 -1.425 1.00 0.00 C ATOM 360 OG SER A 27 0.146 2.895 -0.411 1.00 0.00 O ATOM 0 H SER A 27 0.665 3.384 -3.208 1.00 0.00 H new ATOM 0 HA SER A 27 1.112 0.980 -1.805 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.182 2.961 -1.982 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.292 1.534 -0.971 1.00 0.00 H new ATOM 0 HG SER A 27 -0.471 3.368 0.186 1.00 0.00 H new ATOM 366 N LEU A 28 -1.171 0.879 -4.179 1.00 0.00 N ATOM 367 CA LEU A 28 -1.971 -0.022 -5.002 1.00 0.00 C ATOM 368 C LEU A 28 -1.087 -1.043 -5.709 1.00 0.00 C ATOM 369 O LEU A 28 -1.328 -2.248 -5.631 1.00 0.00 O ATOM 370 CB LEU A 28 -2.775 0.774 -6.032 1.00 0.00 C ATOM 371 CG LEU A 28 -3.987 0.062 -6.634 1.00 0.00 C ATOM 372 CD1 LEU A 28 -5.041 1.072 -7.060 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.566 -0.803 -7.813 1.00 0.00 C ATOM 0 H LEU A 28 -1.218 1.859 -4.459 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.659 -0.557 -4.347 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.117 1.696 -5.562 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.106 1.059 -6.844 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.421 -0.585 -5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.896 0.548 -7.486 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.364 1.648 -6.193 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.619 1.745 -7.807 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.441 -1.302 -8.229 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.107 -0.177 -8.578 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.847 -1.551 -7.477 1.00 0.00 H new ATOM 385 N ARG A 29 -0.060 -0.554 -6.397 1.00 0.00 N ATOM 386 CA ARG A 29 0.861 -1.424 -7.118 1.00 0.00 C ATOM 387 C ARG A 29 1.228 -2.643 -6.276 1.00 0.00 C ATOM 388 O ARG A 29 1.170 -3.778 -6.750 1.00 0.00 O ATOM 389 CB ARG A 29 2.127 -0.656 -7.501 1.00 0.00 C ATOM 390 CG ARG A 29 1.858 0.580 -8.344 1.00 0.00 C ATOM 391 CD ARG A 29 1.647 0.221 -9.807 1.00 0.00 C ATOM 392 NE ARG A 29 0.748 1.157 -10.476 1.00 0.00 N ATOM 393 CZ ARG A 29 -0.573 1.018 -10.500 1.00 0.00 C ATOM 394 NH1 ARG A 29 -1.145 -0.014 -9.895 1.00 0.00 N ATOM 395 NH2 ARG A 29 -1.324 1.912 -11.130 1.00 0.00 N ATOM 0 H ARG A 29 0.155 0.440 -6.470 1.00 0.00 H new ATOM 0 HA ARG A 29 0.363 -1.766 -8.025 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.650 -0.359 -6.592 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.794 -1.322 -8.050 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.976 1.096 -7.964 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.696 1.272 -8.255 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.608 0.212 -10.320 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.239 -0.787 -9.878 1.00 0.00 H new ATOM 0 HE ARG A 29 1.157 1.962 -10.951 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.571 -0.703 -9.410 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.159 -0.119 -9.915 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.887 2.707 -11.597 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.338 1.804 -11.148 1.00 0.00 H new ATOM 409 N LEU A 30 1.605 -2.400 -5.026 1.00 0.00 N ATOM 410 CA LEU A 30 1.982 -3.478 -4.117 1.00 0.00 C ATOM 411 C LEU A 30 0.764 -4.305 -3.720 1.00 0.00 C ATOM 412 O LEU A 30 0.790 -5.535 -3.780 1.00 0.00 O ATOM 413 CB LEU A 30 2.654 -2.906 -2.868 1.00 0.00 C ATOM 414 CG LEU A 30 3.686 -3.808 -2.188 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.536 -3.007 -1.214 1.00 0.00 C ATOM 416 CD2 LEU A 30 2.997 -4.962 -1.475 1.00 0.00 C ATOM 0 H LEU A 30 1.658 -1.467 -4.618 1.00 0.00 H new ATOM 0 HA LEU A 30 2.687 -4.128 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.142 -1.970 -3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.879 -2.663 -2.142 1.00 0.00 H new ATOM 0 HG LEU A 30 4.342 -4.221 -2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.264 -3.665 -0.740 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.058 -2.216 -1.752 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.896 -2.565 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.746 -5.593 -0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.318 -4.569 -0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.433 -5.552 -2.198 1.00 0.00 H new ATOM 428 N HIS A 31 -0.303 -3.623 -3.315 1.00 0.00 N ATOM 429 CA HIS A 31 -1.532 -4.296 -2.911 1.00 0.00 C ATOM 430 C HIS A 31 -1.920 -5.372 -3.920 1.00 0.00 C ATOM 431 O HIS A 31 -2.201 -6.511 -3.548 1.00 0.00 O ATOM 432 CB HIS A 31 -2.668 -3.283 -2.765 1.00 0.00 C ATOM 433 CG HIS A 31 -4.025 -3.864 -3.022 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.843 -4.336 -2.018 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.706 -4.046 -4.178 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.969 -4.785 -2.546 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.910 -4.620 -3.855 1.00 0.00 N ATOM 0 H HIS A 31 -0.341 -2.605 -3.258 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.355 -4.774 -1.948 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.645 -2.866 -1.758 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.499 -2.457 -3.456 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.365 -3.788 -5.170 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.796 -5.214 -2.000 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.641 -4.877 -4.518 1.00 0.00 H new ATOM 445 N GLN A 32 -1.934 -5.002 -5.196 1.00 0.00 N ATOM 446 CA GLN A 32 -2.289 -5.937 -6.258 1.00 0.00 C ATOM 447 C GLN A 32 -1.714 -7.322 -5.979 1.00 0.00 C ATOM 448 O GLN A 32 -2.251 -8.330 -6.435 1.00 0.00 O ATOM 449 CB GLN A 32 -1.783 -5.424 -7.608 1.00 0.00 C ATOM 450 CG GLN A 32 -2.493 -4.168 -8.086 1.00 0.00 C ATOM 451 CD GLN A 32 -2.373 -3.964 -9.584 1.00 0.00 C ATOM 452 OE1 GLN A 32 -1.606 -4.654 -10.256 1.00 0.00 O ATOM 453 NE2 GLN A 32 -3.133 -3.014 -10.115 1.00 0.00 N ATOM 0 H GLN A 32 -1.704 -4.063 -5.520 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.376 -6.015 -6.291 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.715 -5.221 -7.533 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.907 -6.208 -8.355 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.547 -4.225 -7.814 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.078 -3.302 -7.571 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.755 -2.466 -9.520 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.095 -2.832 -11.118 1.00 0.00 H new ATOM 462 N ASN A 33 -0.619 -7.362 -5.227 1.00 0.00 N ATOM 463 CA ASN A 33 0.029 -8.624 -4.888 1.00 0.00 C ATOM 464 C ASN A 33 -0.987 -9.633 -4.361 1.00 0.00 C ATOM 465 O ASN A 33 -1.011 -10.787 -4.787 1.00 0.00 O ATOM 466 CB ASN A 33 1.125 -8.394 -3.845 1.00 0.00 C ATOM 467 CG ASN A 33 2.314 -7.644 -4.413 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.366 -7.352 -5.607 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.278 -7.329 -3.555 1.00 0.00 N ATOM 0 H ASN A 33 -0.162 -6.536 -4.841 1.00 0.00 H new ATOM 0 HA ASN A 33 0.479 -9.028 -5.795 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.713 -7.834 -3.006 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.458 -9.355 -3.454 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.104 -6.825 -3.878 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.193 -7.591 -2.573 1.00 0.00 H new ATOM 476 N VAL A 34 -1.826 -9.188 -3.431 1.00 0.00 N ATOM 477 CA VAL A 34 -2.846 -10.051 -2.846 1.00 0.00 C ATOM 478 C VAL A 34 -3.487 -10.941 -3.905 1.00 0.00 C ATOM 479 O VAL A 34 -3.953 -12.041 -3.608 1.00 0.00 O ATOM 480 CB VAL A 34 -3.945 -9.228 -2.149 1.00 0.00 C ATOM 481 CG1 VAL A 34 -3.333 -8.247 -1.161 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.797 -8.499 -3.178 1.00 0.00 C ATOM 0 H VAL A 34 -1.820 -8.235 -3.066 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.345 -10.675 -2.106 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.589 -9.910 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.125 -7.675 -0.679 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.770 -8.795 -0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.665 -7.567 -1.690 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.569 -7.922 -2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.167 -7.827 -3.761 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.266 -9.225 -3.842 1.00 0.00 H new ATOM 492 N HIS A 35 -3.506 -10.457 -5.143 1.00 0.00 N ATOM 493 CA HIS A 35 -4.089 -11.210 -6.249 1.00 0.00 C ATOM 494 C HIS A 35 -3.034 -12.075 -6.932 1.00 0.00 C ATOM 495 O HIS A 35 -3.069 -12.271 -8.147 1.00 0.00 O ATOM 496 CB HIS A 35 -4.720 -10.257 -7.264 1.00 0.00 C ATOM 497 CG HIS A 35 -5.593 -9.211 -6.642 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.731 -9.510 -5.923 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.488 -7.862 -6.633 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.289 -8.390 -5.500 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.554 -7.375 -5.917 1.00 0.00 N ATOM 0 H HIS A 35 -3.125 -9.548 -5.406 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.863 -11.863 -5.845 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.928 -9.767 -7.831 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.310 -10.835 -7.975 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.086 -10.449 -5.745 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.710 -7.277 -7.102 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.193 -8.317 -4.913 1.00 0.00 H new