USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 190 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 -160:sc= -0.522 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.0806 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.08 K(o=-8.6,f=-7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.9! C(o=-8.6!,f=-7.3!) USER MOD Single : A 14 GLN : amide:sc= 0.0402 K(o=0.04,f=-0.66) USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00152) USER MOD Single : A 20 MET CE :methyl -148:sc= -1.28 (180deg=-4.18!) USER MOD Single : A 21 ASN : amide:sc= -0.997 K(o=-1,f=-3.3!) USER MOD Single : A 23 SER OG : rot 81:sc= -1.24 USER MOD Single : A 25 SER OG : rot 79:sc= 0.576 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.391 USER MOD Single : A 27 SER OG : rot 148:sc= 0.822 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.746 -0.477 -1.660 1.00 0.00 N ATOM 125 CA PRO A 12 8.624 -0.252 -3.103 1.00 0.00 C ATOM 126 C PRO A 12 7.228 -0.574 -3.624 1.00 0.00 C ATOM 127 O PRO A 12 6.654 0.188 -4.402 1.00 0.00 O ATOM 128 CB PRO A 12 9.653 -1.215 -3.701 1.00 0.00 C ATOM 129 CG PRO A 12 9.796 -2.295 -2.684 1.00 0.00 C ATOM 130 CD PRO A 12 9.603 -1.634 -1.348 1.00 0.00 C ATOM 0 HA PRO A 12 8.792 0.792 -3.368 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.313 -1.614 -4.657 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.604 -0.715 -3.884 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.056 -3.080 -2.842 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.778 -2.765 -2.749 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.127 -2.305 -0.633 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.553 -1.325 -0.912 1.00 0.00 H new ATOM 138 N PHE A 13 6.686 -1.707 -3.191 1.00 0.00 N ATOM 139 CA PHE A 13 5.356 -2.130 -3.614 1.00 0.00 C ATOM 140 C PHE A 13 4.349 -1.974 -2.478 1.00 0.00 C ATOM 141 O PHE A 13 4.698 -2.097 -1.305 1.00 0.00 O ATOM 142 CB PHE A 13 5.387 -3.584 -4.088 1.00 0.00 C ATOM 143 CG PHE A 13 6.500 -3.877 -5.054 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.328 -3.669 -6.413 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.718 -4.359 -4.602 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.349 -3.938 -7.303 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.744 -4.630 -5.489 1.00 0.00 C ATOM 148 CZ PHE A 13 8.559 -4.418 -6.841 1.00 0.00 C ATOM 0 H PHE A 13 7.147 -2.349 -2.547 1.00 0.00 H new ATOM 0 HA PHE A 13 5.045 -1.492 -4.442 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.487 -4.238 -3.222 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.434 -3.824 -4.560 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.385 -3.292 -6.780 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.868 -4.525 -3.545 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.201 -3.773 -8.360 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.688 -5.007 -5.125 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.359 -4.627 -7.536 1.00 0.00 H new ATOM 158 N GLN A 14 3.098 -1.704 -2.838 1.00 0.00 N ATOM 159 CA GLN A 14 2.041 -1.530 -1.849 1.00 0.00 C ATOM 160 C GLN A 14 0.688 -1.941 -2.422 1.00 0.00 C ATOM 161 O GLN A 14 0.477 -1.902 -3.634 1.00 0.00 O ATOM 162 CB GLN A 14 1.988 -0.076 -1.378 1.00 0.00 C ATOM 163 CG GLN A 14 0.923 0.184 -0.325 1.00 0.00 C ATOM 164 CD GLN A 14 1.136 1.493 0.410 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.905 2.348 -0.031 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.454 1.657 1.537 1.00 0.00 N ATOM 0 H GLN A 14 2.792 -1.601 -3.806 1.00 0.00 H new ATOM 0 HA GLN A 14 2.265 -2.172 -0.997 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.962 0.202 -0.974 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.803 0.569 -2.237 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.058 0.194 -0.801 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.920 -0.636 0.394 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.172 0.922 1.866 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.556 2.518 2.074 1.00 0.00 H new ATOM 175 N CYS A 15 -0.226 -2.334 -1.542 1.00 0.00 N ATOM 176 CA CYS A 15 -1.559 -2.753 -1.958 1.00 0.00 C ATOM 177 C CYS A 15 -2.508 -1.560 -2.026 1.00 0.00 C ATOM 178 O CYS A 15 -2.853 -0.968 -1.003 1.00 0.00 O ATOM 179 CB CYS A 15 -2.112 -3.804 -0.993 1.00 0.00 C ATOM 180 SG CYS A 15 -3.294 -4.963 -1.752 1.00 0.00 S ATOM 0 H CYS A 15 -0.068 -2.371 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.480 -3.190 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.280 -4.372 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.601 -3.296 -0.161 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.011 -5.522 -0.823 1.00 0.00 H new ATOM 185 N LYS A 16 -2.927 -1.213 -3.238 1.00 0.00 N ATOM 186 CA LYS A 16 -3.837 -0.092 -3.442 1.00 0.00 C ATOM 187 C LYS A 16 -5.248 -0.446 -2.982 1.00 0.00 C ATOM 188 O LYS A 16 -6.166 0.367 -3.085 1.00 0.00 O ATOM 189 CB LYS A 16 -3.857 0.314 -4.917 1.00 0.00 C ATOM 190 CG LYS A 16 -2.485 0.656 -5.472 1.00 0.00 C ATOM 191 CD LYS A 16 -1.907 1.894 -4.808 1.00 0.00 C ATOM 192 CE LYS A 16 -0.673 2.396 -5.542 1.00 0.00 C ATOM 193 NZ LYS A 16 0.452 1.424 -5.466 1.00 0.00 N ATOM 0 H LYS A 16 -2.651 -1.692 -4.095 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.479 0.747 -2.846 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.285 -0.499 -5.503 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.514 1.175 -5.039 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.810 -0.187 -5.322 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.557 0.819 -6.547 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.661 2.680 -4.783 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.649 1.666 -3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.922 2.582 -6.587 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.359 3.349 -5.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.279 1.811 -5.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.696 1.253 -4.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.168 0.528 -5.911 1.00 0.00 H new ATOM 207 N GLU A 17 -5.411 -1.663 -2.473 1.00 0.00 N ATOM 208 CA GLU A 17 -6.711 -2.123 -1.997 1.00 0.00 C ATOM 209 C GLU A 17 -6.861 -1.874 -0.499 1.00 0.00 C ATOM 210 O GLU A 17 -7.824 -1.249 -0.055 1.00 0.00 O ATOM 211 CB GLU A 17 -6.891 -3.612 -2.299 1.00 0.00 C ATOM 212 CG GLU A 17 -6.492 -4.000 -3.713 1.00 0.00 C ATOM 213 CD GLU A 17 -7.262 -3.230 -4.768 1.00 0.00 C ATOM 214 OE1 GLU A 17 -7.130 -1.990 -4.813 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.998 -3.870 -5.549 1.00 0.00 O ATOM 0 H GLU A 17 -4.661 -2.347 -2.380 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.482 -1.558 -2.520 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.298 -4.192 -1.591 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.934 -3.883 -2.138 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.425 -3.824 -3.847 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.659 -5.068 -3.854 1.00 0.00 H new ATOM 222 N CYS A 18 -5.901 -2.369 0.275 1.00 0.00 N ATOM 223 CA CYS A 18 -5.925 -2.202 1.724 1.00 0.00 C ATOM 224 C CYS A 18 -4.695 -1.436 2.203 1.00 0.00 C ATOM 225 O CYS A 18 -4.699 -0.851 3.286 1.00 0.00 O ATOM 226 CB CYS A 18 -5.990 -3.566 2.414 1.00 0.00 C ATOM 227 SG CYS A 18 -4.592 -4.666 2.021 1.00 0.00 S ATOM 0 H CYS A 18 -5.097 -2.889 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.814 -1.627 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.027 -3.414 3.493 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.919 -4.061 2.130 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.736 -5.793 2.653 1.00 0.00 H new ATOM 232 N GLY A 19 -3.644 -1.444 1.389 1.00 0.00 N ATOM 233 CA GLY A 19 -2.423 -0.747 1.747 1.00 0.00 C ATOM 234 C GLY A 19 -1.313 -1.695 2.156 1.00 0.00 C ATOM 235 O GLY A 19 -0.237 -1.260 2.566 1.00 0.00 O ATOM 0 H GLY A 19 -3.617 -1.921 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.090 -0.146 0.901 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.628 -0.058 2.566 1.00 0.00 H new ATOM 239 N MET A 20 -1.575 -2.993 2.046 1.00 0.00 N ATOM 240 CA MET A 20 -0.589 -4.004 2.409 1.00 0.00 C ATOM 241 C MET A 20 0.695 -3.824 1.606 1.00 0.00 C ATOM 242 O MET A 20 0.662 -3.704 0.382 1.00 0.00 O ATOM 243 CB MET A 20 -1.156 -5.406 2.178 1.00 0.00 C ATOM 244 CG MET A 20 -1.886 -5.973 3.384 1.00 0.00 C ATOM 245 SD MET A 20 -0.773 -6.767 4.560 1.00 0.00 S ATOM 246 CE MET A 20 -0.100 -8.085 3.552 1.00 0.00 C ATOM 0 H MET A 20 -2.461 -3.369 1.709 1.00 0.00 H new ATOM 0 HA MET A 20 -0.355 -3.884 3.467 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.840 -5.377 1.330 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.342 -6.078 1.908 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.427 -5.171 3.886 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.629 -6.696 3.047 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.118 -8.949 4.180 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.825 -8.366 2.788 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.818 -7.744 3.073 1.00 0.00 H new ATOM 256 N ASN A 21 1.826 -3.805 2.304 1.00 0.00 N ATOM 257 CA ASN A 21 3.122 -3.639 1.656 1.00 0.00 C ATOM 258 C ASN A 21 3.783 -4.991 1.405 1.00 0.00 C ATOM 259 O ASN A 21 3.589 -5.939 2.166 1.00 0.00 O ATOM 260 CB ASN A 21 4.036 -2.762 2.514 1.00 0.00 C ATOM 261 CG ASN A 21 4.540 -3.487 3.747 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.263 -4.479 3.646 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.160 -2.994 4.920 1.00 0.00 N ATOM 0 H ASN A 21 1.871 -3.903 3.318 1.00 0.00 H new ATOM 0 HA ASN A 21 2.960 -3.151 0.695 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.886 -2.433 1.916 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.495 -1.866 2.818 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.468 -3.439 5.784 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.560 -2.170 4.957 1.00 0.00 H new ATOM 270 N PHE A 22 4.565 -5.071 0.334 1.00 0.00 N ATOM 271 CA PHE A 22 5.255 -6.307 -0.017 1.00 0.00 C ATOM 272 C PHE A 22 6.646 -6.014 -0.573 1.00 0.00 C ATOM 273 O PHE A 22 6.820 -5.118 -1.399 1.00 0.00 O ATOM 274 CB PHE A 22 4.440 -7.098 -1.042 1.00 0.00 C ATOM 275 CG PHE A 22 3.091 -7.522 -0.536 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.032 -6.629 -0.512 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.882 -8.815 -0.084 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.790 -7.017 -0.048 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.641 -9.209 0.381 1.00 0.00 C ATOM 280 CZ PHE A 22 0.594 -8.308 0.401 1.00 0.00 C ATOM 0 H PHE A 22 4.737 -4.295 -0.306 1.00 0.00 H new ATOM 0 HA PHE A 22 5.363 -6.903 0.889 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.309 -6.490 -1.937 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.003 -7.983 -1.337 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.179 -5.617 -0.860 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.698 -9.523 -0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.027 -6.311 -0.036 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.490 -10.220 0.728 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.375 -8.613 0.767 1.00 0.00 H new ATOM 290 N SER A 23 7.633 -6.777 -0.115 1.00 0.00 N ATOM 291 CA SER A 23 9.009 -6.598 -0.562 1.00 0.00 C ATOM 292 C SER A 23 9.140 -6.904 -2.051 1.00 0.00 C ATOM 293 O SER A 23 9.681 -6.105 -2.815 1.00 0.00 O ATOM 294 CB SER A 23 9.950 -7.498 0.241 1.00 0.00 C ATOM 295 OG SER A 23 9.686 -8.867 -0.013 1.00 0.00 O ATOM 0 H SER A 23 7.505 -7.526 0.566 1.00 0.00 H new ATOM 0 HA SER A 23 9.286 -5.557 -0.397 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.984 -7.270 -0.017 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.834 -7.293 1.305 1.00 0.00 H new ATOM 0 HG SER A 23 10.113 -9.132 -0.855 1.00 0.00 H new ATOM 301 N TRP A 24 8.643 -8.067 -2.455 1.00 0.00 N ATOM 302 CA TRP A 24 8.704 -8.481 -3.852 1.00 0.00 C ATOM 303 C TRP A 24 7.581 -7.840 -4.659 1.00 0.00 C ATOM 304 O TRP A 24 6.628 -7.302 -4.096 1.00 0.00 O ATOM 305 CB TRP A 24 8.621 -10.005 -3.958 1.00 0.00 C ATOM 306 CG TRP A 24 9.207 -10.716 -2.776 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.608 -10.927 -1.567 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.508 -11.307 -2.691 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.459 -11.614 -0.735 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.630 -11.860 -1.401 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.581 -11.425 -3.578 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.783 -12.518 -0.980 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.724 -12.079 -3.159 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.817 -12.619 -1.869 1.00 0.00 C ATOM 0 H TRP A 24 8.193 -8.740 -1.835 1.00 0.00 H new ATOM 0 HA TRP A 24 9.657 -8.147 -4.263 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.577 -10.298 -4.068 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.139 -10.328 -4.861 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.612 -10.602 -1.304 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.252 -11.895 0.223 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.518 -11.012 -4.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.858 -12.934 0.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.559 -12.176 -3.837 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.723 -13.125 -1.571 1.00 0.00 H new ATOM 325 N SER A 25 7.699 -7.902 -5.982 1.00 0.00 N ATOM 326 CA SER A 25 6.694 -7.324 -6.867 1.00 0.00 C ATOM 327 C SER A 25 5.509 -8.269 -7.033 1.00 0.00 C ATOM 328 O SER A 25 4.367 -7.908 -6.746 1.00 0.00 O ATOM 329 CB SER A 25 7.307 -7.010 -8.233 1.00 0.00 C ATOM 330 OG SER A 25 6.373 -6.352 -9.072 1.00 0.00 O ATOM 0 H SER A 25 8.480 -8.346 -6.464 1.00 0.00 H new ATOM 0 HA SER A 25 6.337 -6.398 -6.416 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.189 -6.383 -8.104 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.639 -7.934 -8.707 1.00 0.00 H new ATOM 0 HG SER A 25 6.324 -5.404 -8.827 1.00 0.00 H new ATOM 336 N CYS A 26 5.788 -9.482 -7.499 1.00 0.00 N ATOM 337 CA CYS A 26 4.746 -10.481 -7.705 1.00 0.00 C ATOM 338 C CYS A 26 4.022 -10.790 -6.398 1.00 0.00 C ATOM 339 O CYS A 26 2.793 -10.824 -6.350 1.00 0.00 O ATOM 340 CB CYS A 26 5.346 -11.762 -8.285 1.00 0.00 C ATOM 341 SG CYS A 26 6.629 -12.509 -7.254 1.00 0.00 S ATOM 0 H CYS A 26 6.727 -9.797 -7.741 1.00 0.00 H new ATOM 0 HA CYS A 26 4.023 -10.075 -8.412 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.548 -12.488 -8.436 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.766 -11.542 -9.266 1.00 0.00 H new ATOM 0 HG CYS A 26 7.073 -13.588 -7.827 1.00 0.00 H new ATOM 347 N SER A 27 4.794 -11.017 -5.340 1.00 0.00 N ATOM 348 CA SER A 27 4.228 -11.329 -4.033 1.00 0.00 C ATOM 349 C SER A 27 2.921 -10.572 -3.813 1.00 0.00 C ATOM 350 O SER A 27 1.901 -11.163 -3.456 1.00 0.00 O ATOM 351 CB SER A 27 5.224 -10.982 -2.926 1.00 0.00 C ATOM 352 OG SER A 27 6.275 -11.931 -2.869 1.00 0.00 O ATOM 0 H SER A 27 5.813 -10.991 -5.363 1.00 0.00 H new ATOM 0 HA SER A 27 4.019 -12.398 -4.001 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.636 -9.988 -3.102 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.708 -10.948 -1.966 1.00 0.00 H new ATOM 0 HG SER A 27 7.100 -11.489 -2.579 1.00 0.00 H new ATOM 358 N LEU A 28 2.960 -9.262 -4.028 1.00 0.00 N ATOM 359 CA LEU A 28 1.780 -8.422 -3.853 1.00 0.00 C ATOM 360 C LEU A 28 0.595 -8.979 -4.636 1.00 0.00 C ATOM 361 O LEU A 28 -0.481 -9.199 -4.081 1.00 0.00 O ATOM 362 CB LEU A 28 2.077 -6.991 -4.304 1.00 0.00 C ATOM 363 CG LEU A 28 0.862 -6.084 -4.503 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.046 -5.997 -3.223 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.299 -4.698 -4.954 1.00 0.00 C ATOM 0 H LEU A 28 3.796 -8.758 -4.324 1.00 0.00 H new ATOM 0 HA LEU A 28 1.522 -8.416 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.734 -6.528 -3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.630 -7.034 -5.242 1.00 0.00 H new ATOM 0 HG LEU A 28 0.234 -6.516 -5.282 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.814 -5.347 -3.383 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.298 -6.992 -2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.665 -5.589 -2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.421 -4.066 -5.091 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.949 -4.258 -4.198 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.840 -4.776 -5.897 1.00 0.00 H new ATOM 377 N PHE A 29 0.802 -9.206 -5.929 1.00 0.00 N ATOM 378 CA PHE A 29 -0.249 -9.738 -6.789 1.00 0.00 C ATOM 379 C PHE A 29 -0.973 -10.897 -6.109 1.00 0.00 C ATOM 380 O PHE A 29 -2.203 -10.953 -6.096 1.00 0.00 O ATOM 381 CB PHE A 29 0.340 -10.203 -8.123 1.00 0.00 C ATOM 382 CG PHE A 29 -0.664 -10.246 -9.239 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.534 -11.316 -9.365 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.738 -9.215 -10.162 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.458 -11.359 -10.392 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.660 -9.252 -11.191 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.522 -10.325 -11.305 1.00 0.00 C ATOM 0 H PHE A 29 1.687 -9.030 -6.404 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.969 -8.941 -6.976 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.155 -9.536 -8.404 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.771 -11.196 -7.994 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.490 -12.126 -8.652 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.067 -8.373 -10.076 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.129 -12.200 -10.480 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.706 -8.443 -11.905 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.245 -10.355 -12.107 1.00 0.00 H new ATOM 397 N LYS A 30 -0.201 -11.820 -5.546 1.00 0.00 N ATOM 398 CA LYS A 30 -0.767 -12.978 -4.863 1.00 0.00 C ATOM 399 C LYS A 30 -1.768 -12.545 -3.797 1.00 0.00 C ATOM 400 O LYS A 30 -2.743 -13.247 -3.526 1.00 0.00 O ATOM 401 CB LYS A 30 0.346 -13.812 -4.225 1.00 0.00 C ATOM 402 CG LYS A 30 0.022 -15.294 -4.140 1.00 0.00 C ATOM 403 CD LYS A 30 1.177 -16.084 -3.546 1.00 0.00 C ATOM 404 CE LYS A 30 2.146 -16.548 -4.622 1.00 0.00 C ATOM 405 NZ LYS A 30 3.283 -17.321 -4.048 1.00 0.00 N ATOM 0 H LYS A 30 0.819 -11.789 -5.549 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.290 -13.585 -5.601 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.262 -13.681 -4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.543 -13.433 -3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.870 -15.438 -3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.207 -15.675 -5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.706 -15.467 -2.820 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.789 -16.948 -3.007 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.616 -17.166 -5.347 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.531 -15.683 -5.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.921 -17.620 -4.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.805 -16.723 -3.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.918 -18.160 -3.554 1.00 0.00 H new ATOM 419 N HIS A 31 -1.522 -11.386 -3.196 1.00 0.00 N ATOM 420 CA HIS A 31 -2.404 -10.859 -2.161 1.00 0.00 C ATOM 421 C HIS A 31 -3.535 -10.039 -2.776 1.00 0.00 C ATOM 422 O HIS A 31 -4.679 -10.102 -2.324 1.00 0.00 O ATOM 423 CB HIS A 31 -1.612 -9.999 -1.175 1.00 0.00 C ATOM 424 CG HIS A 31 -2.476 -9.196 -0.252 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.667 -9.522 1.074 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.202 -8.074 -0.470 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.473 -8.636 1.631 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.812 -7.747 0.715 1.00 0.00 N ATOM 0 H HIS A 31 -0.719 -10.794 -3.408 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.840 -11.703 -1.626 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.963 -10.644 -0.583 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.965 -9.323 -1.734 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.285 -7.536 -1.403 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.799 -8.638 2.661 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.427 -6.947 0.864 1.00 0.00 H new ATOM 436 N LEU A 32 -3.207 -9.269 -3.807 1.00 0.00 N ATOM 437 CA LEU A 32 -4.194 -8.435 -4.484 1.00 0.00 C ATOM 438 C LEU A 32 -5.452 -9.235 -4.807 1.00 0.00 C ATOM 439 O LEU A 32 -6.570 -8.745 -4.642 1.00 0.00 O ATOM 440 CB LEU A 32 -3.603 -7.852 -5.769 1.00 0.00 C ATOM 441 CG LEU A 32 -2.901 -6.500 -5.631 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.079 -6.197 -6.874 1.00 0.00 C ATOM 443 CD2 LEU A 32 -3.916 -5.395 -5.377 1.00 0.00 C ATOM 0 H LEU A 32 -2.265 -9.205 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.466 -7.619 -3.814 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.890 -8.569 -6.176 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.405 -7.750 -6.500 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.226 -6.548 -4.777 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.587 -5.231 -6.758 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.327 -6.974 -7.011 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.734 -6.168 -7.745 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.398 -4.440 -5.281 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.617 -5.346 -6.210 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.461 -5.606 -4.457 1.00 0.00 H new ATOM 455 N ARG A 33 -5.262 -10.467 -5.266 1.00 0.00 N ATOM 456 CA ARG A 33 -6.382 -11.335 -5.611 1.00 0.00 C ATOM 457 C ARG A 33 -7.411 -11.369 -4.484 1.00 0.00 C ATOM 458 O ARG A 33 -8.613 -11.464 -4.731 1.00 0.00 O ATOM 459 CB ARG A 33 -5.885 -12.752 -5.905 1.00 0.00 C ATOM 460 CG ARG A 33 -5.254 -13.437 -4.704 1.00 0.00 C ATOM 461 CD ARG A 33 -6.285 -14.212 -3.899 1.00 0.00 C ATOM 462 NE ARG A 33 -6.740 -15.409 -4.600 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.102 -16.573 -4.557 1.00 0.00 C ATOM 464 NH1 ARG A 33 -4.987 -16.696 -3.850 1.00 0.00 N ATOM 465 NH2 ARG A 33 -6.578 -17.618 -5.223 1.00 0.00 N ATOM 0 H ARG A 33 -4.343 -10.887 -5.408 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.860 -10.932 -6.504 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.721 -13.355 -6.259 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.156 -12.712 -6.714 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.470 -14.115 -5.041 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.779 -12.691 -4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.856 -14.496 -2.938 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.139 -13.568 -3.689 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.595 -15.348 -5.153 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.617 -15.895 -3.337 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.499 -17.591 -3.819 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.435 -17.528 -5.769 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.087 -18.511 -5.189 1.00 0.00 H new ATOM 479 N SER A 34 -6.930 -11.291 -3.248 1.00 0.00 N ATOM 480 CA SER A 34 -7.807 -11.317 -2.083 1.00 0.00 C ATOM 481 C SER A 34 -8.967 -10.341 -2.255 1.00 0.00 C ATOM 482 O SER A 34 -9.992 -10.453 -1.582 1.00 0.00 O ATOM 483 CB SER A 34 -7.019 -10.972 -0.818 1.00 0.00 C ATOM 484 OG SER A 34 -7.762 -11.289 0.347 1.00 0.00 O ATOM 0 H SER A 34 -5.938 -11.209 -3.027 1.00 0.00 H new ATOM 0 HA SER A 34 -8.213 -12.324 -1.987 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.076 -11.519 -0.812 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.771 -9.910 -0.818 1.00 0.00 H new ATOM 0 HG SER A 34 -7.237 -11.061 1.142 1.00 0.00 H new ATOM 490 N HIS A 35 -8.798 -9.384 -3.162 1.00 0.00 N ATOM 491 CA HIS A 35 -9.831 -8.388 -3.424 1.00 0.00 C ATOM 492 C HIS A 35 -10.582 -8.710 -4.713 1.00 0.00 C ATOM 493 O HIS A 35 -11.755 -8.371 -4.859 1.00 0.00 O ATOM 494 CB HIS A 35 -9.212 -6.993 -3.516 1.00 0.00 C ATOM 495 CG HIS A 35 -8.415 -6.610 -2.307 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.969 -5.995 -1.204 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.099 -6.762 -2.030 1.00 0.00 C ATOM 498 CE1 HIS A 35 -8.027 -5.782 -0.303 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.883 -6.238 -0.779 1.00 0.00 N ATOM 0 H HIS A 35 -7.956 -9.277 -3.728 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.540 -8.409 -2.596 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.568 -6.947 -4.395 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.006 -6.261 -3.664 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.357 -7.212 -2.673 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.169 -5.314 0.660 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.985 -6.206 -0.296 1.00 0.00 H new ATOM 507 N GLU A 36 -9.896 -9.366 -5.644 1.00 0.00 N ATOM 508 CA GLU A 36 -10.498 -9.732 -6.920 1.00 0.00 C ATOM 509 C GLU A 36 -11.560 -10.811 -6.731 1.00 0.00 C ATOM 510 O GLU A 36 -12.550 -10.858 -7.462 1.00 0.00 O ATOM 511 CB GLU A 36 -9.425 -10.222 -7.894 1.00 0.00 C ATOM 512 CG GLU A 36 -9.180 -11.720 -7.827 1.00 0.00 C ATOM 513 CD GLU A 36 -8.248 -12.209 -8.919 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.122 -11.679 -9.017 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.645 -13.120 -9.674 1.00 0.00 O ATOM 0 H GLU A 36 -8.923 -9.655 -5.538 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.976 -8.845 -7.334 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.719 -9.956 -8.909 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.491 -9.700 -7.685 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.757 -11.972 -6.854 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.133 -12.244 -7.906 1.00 0.00 H new