USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 315 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 18 TYR OH : rot 172:sc= 1.32 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -108:sc= 0.597 (180deg=0) USER MOD Set 1.3: A 43 TYR OH : rot -134:sc= 0.232 USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.136 K(o=2.3,f=-5.1!) USER MOD Single : A 11 MET CE :methyl 165:sc= -0.568 (180deg=-1.37!) USER MOD Single : A 12 THR OG1 : rot -140:sc= 0.0075 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0469 K(o=-0.047,f=-2.1!) USER MOD Single : A 20 SER OG : rot -15:sc= -0.118 USER MOD Single : A 21 ASN : amide:sc= -2.3! C(o=-2.3!,f=-4.1!) USER MOD Single : A 24 ASN : amide:sc=-0.00481 K(o=-0.0048,f=-0.73) USER MOD Single : A 29 GLN : amide:sc= -4.05! C(o=-4.1!,f=-2.2!) USER MOD Single : A 40 ASN : amide:sc= -5.44! C(o=-5.4!,f=-16!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0531 K(o=-0.053,f=-1.6!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.424 -11.448 -7.346 1.00 0.00 N ATOM 88 CA CYS A 7 0.125 -11.872 -7.838 1.00 0.00 C ATOM 89 C CYS A 7 0.259 -13.059 -8.777 1.00 0.00 C ATOM 90 O CYS A 7 -0.495 -14.018 -8.682 1.00 0.00 O ATOM 91 CB CYS A 7 -0.618 -10.715 -8.521 1.00 0.00 C ATOM 92 SG CYS A 7 -2.318 -10.678 -7.948 1.00 0.00 S ATOM 0 HA CYS A 7 -0.467 -12.186 -6.978 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.126 -9.769 -8.296 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.590 -10.839 -9.604 1.00 0.00 H new ATOM 97 N ARG A 8 1.229 -12.957 -9.686 1.00 0.00 N ATOM 98 CA ARG A 8 1.467 -13.992 -10.692 1.00 0.00 C ATOM 99 C ARG A 8 1.923 -15.270 -10.043 1.00 0.00 C ATOM 100 O ARG A 8 1.540 -16.361 -10.470 1.00 0.00 O ATOM 101 CB ARG A 8 2.493 -13.517 -11.719 1.00 0.00 C ATOM 102 CG ARG A 8 1.865 -12.436 -12.607 1.00 0.00 C ATOM 103 CD ARG A 8 2.919 -11.901 -13.578 1.00 0.00 C ATOM 104 NE ARG A 8 3.334 -12.952 -14.500 1.00 0.00 N ATOM 105 CZ ARG A 8 4.306 -12.747 -15.383 1.00 0.00 C ATOM 106 NH1 ARG A 8 4.662 -13.703 -16.198 1.00 0.00 N ATOM 107 NH2 ARG A 8 4.906 -11.589 -15.435 1.00 0.00 N ATOM 0 H ARG A 8 1.866 -12.163 -9.746 1.00 0.00 H new ATOM 0 HA ARG A 8 0.527 -14.187 -11.209 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.373 -13.121 -11.213 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.827 -14.356 -12.330 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.021 -12.849 -13.160 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.476 -11.625 -11.992 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.515 -11.056 -14.136 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.782 -11.533 -13.023 1.00 0.00 H new ATOM 0 HE ARG A 8 2.870 -13.860 -14.467 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.194 -14.608 -16.157 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.408 -13.544 -16.875 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.629 -10.842 -14.798 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.652 -11.431 -16.112 1.00 0.00 H new ATOM 121 N ALA A 9 2.774 -15.143 -9.044 1.00 0.00 N ATOM 122 CA ALA A 9 3.330 -16.289 -8.356 1.00 0.00 C ATOM 123 C ALA A 9 2.247 -17.085 -7.664 1.00 0.00 C ATOM 124 O ALA A 9 2.502 -18.190 -7.191 1.00 0.00 O ATOM 125 CB ALA A 9 4.340 -15.785 -7.335 1.00 0.00 C ATOM 0 H ALA A 9 3.098 -14.244 -8.688 1.00 0.00 H new ATOM 0 HA ALA A 9 3.813 -16.948 -9.078 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.773 -16.632 -6.803 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.130 -15.235 -7.846 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.841 -15.127 -6.624 1.00 0.00 H new ATOM 131 N ARG A 10 1.033 -16.532 -7.569 1.00 0.00 N ATOM 132 CA ARG A 10 -0.068 -17.199 -6.901 1.00 0.00 C ATOM 133 C ARG A 10 -1.044 -17.785 -7.911 1.00 0.00 C ATOM 134 O ARG A 10 -1.897 -18.594 -7.550 1.00 0.00 O ATOM 135 CB ARG A 10 -0.788 -16.188 -6.001 1.00 0.00 C ATOM 136 CG ARG A 10 -1.903 -16.882 -5.218 1.00 0.00 C ATOM 137 CD ARG A 10 -2.496 -15.910 -4.201 1.00 0.00 C ATOM 138 NE ARG A 10 -3.447 -16.614 -3.345 1.00 0.00 N ATOM 139 CZ ARG A 10 -4.708 -16.805 -3.724 1.00 0.00 C ATOM 140 NH1 ARG A 10 -5.537 -17.443 -2.942 1.00 0.00 N ATOM 141 NH2 ARG A 10 -5.116 -16.361 -4.882 1.00 0.00 N ATOM 0 H ARG A 10 0.796 -15.617 -7.952 1.00 0.00 H new ATOM 0 HA ARG A 10 0.325 -18.019 -6.301 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.077 -15.733 -5.311 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.205 -15.383 -6.606 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.679 -17.228 -5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.510 -17.762 -4.709 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.702 -15.472 -3.596 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.994 -15.089 -4.716 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.138 -16.966 -2.439 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.218 -17.795 -2.040 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.503 -17.589 -3.234 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.468 -15.868 -5.496 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.083 -16.507 -5.173 1.00 0.00 H new ATOM 155 N MET A 11 -0.916 -17.387 -9.192 1.00 0.00 N ATOM 156 CA MET A 11 -1.801 -17.891 -10.249 1.00 0.00 C ATOM 157 C MET A 11 -0.998 -18.541 -11.368 1.00 0.00 C ATOM 158 O MET A 11 0.178 -18.230 -11.562 1.00 0.00 O ATOM 159 CB MET A 11 -2.672 -16.763 -10.782 1.00 0.00 C ATOM 160 CG MET A 11 -1.795 -15.589 -11.166 1.00 0.00 C ATOM 161 SD MET A 11 -2.806 -14.328 -11.967 1.00 0.00 S ATOM 162 CE MET A 11 -3.857 -13.942 -10.548 1.00 0.00 C ATOM 0 H MET A 11 -0.212 -16.723 -9.514 1.00 0.00 H new ATOM 0 HA MET A 11 -2.450 -18.657 -9.824 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.240 -17.105 -11.647 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.395 -16.459 -10.026 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.312 -15.176 -10.280 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.002 -15.917 -11.838 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.383 -13.005 -10.729 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.582 -14.743 -10.404 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.241 -13.845 -9.654 1.00 0.00 H new ATOM 172 N THR A 12 -1.647 -19.386 -12.133 1.00 0.00 N ATOM 173 CA THR A 12 -0.981 -20.005 -13.272 1.00 0.00 C ATOM 174 C THR A 12 -0.830 -18.981 -14.402 1.00 0.00 C ATOM 175 O THR A 12 -1.509 -17.954 -14.411 1.00 0.00 O ATOM 176 CB THR A 12 -1.796 -21.190 -13.770 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.154 -20.800 -13.909 1.00 0.00 O ATOM 178 CG2 THR A 12 -1.685 -22.331 -12.765 1.00 0.00 C ATOM 0 H THR A 12 -2.619 -19.662 -11.998 1.00 0.00 H new ATOM 0 HA THR A 12 0.004 -20.351 -12.960 1.00 0.00 H new ATOM 0 HB THR A 12 -1.417 -21.522 -14.737 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.736 -21.527 -13.603 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.267 -23.183 -13.116 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.640 -22.623 -12.660 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.068 -22.003 -11.799 1.00 0.00 H new ATOM 186 N HIS A 13 0.052 -19.276 -15.359 1.00 0.00 N ATOM 187 CA HIS A 13 0.272 -18.382 -16.497 1.00 0.00 C ATOM 188 C HIS A 13 -0.978 -18.314 -17.362 1.00 0.00 C ATOM 189 O HIS A 13 -1.338 -17.239 -17.841 1.00 0.00 O ATOM 190 CB HIS A 13 1.461 -18.862 -17.331 1.00 0.00 C ATOM 191 CG HIS A 13 2.720 -18.742 -16.520 1.00 0.00 C ATOM 192 ND1 HIS A 13 3.275 -17.516 -16.193 1.00 0.00 N ATOM 193 CD2 HIS A 13 3.543 -19.688 -15.962 1.00 0.00 C ATOM 194 CE1 HIS A 13 4.385 -17.754 -15.470 1.00 0.00 C ATOM 195 NE2 HIS A 13 4.594 -19.062 -15.300 1.00 0.00 N ATOM 0 H HIS A 13 0.622 -20.122 -15.369 1.00 0.00 H new ATOM 0 HA HIS A 13 0.492 -17.385 -16.116 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.310 -19.897 -17.638 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.544 -18.269 -18.242 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.397 -20.756 -16.027 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.028 -16.981 -15.075 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.360 -19.506 -14.794 1.00 0.00 H new ATOM 203 N LYS A 14 -1.637 -19.444 -17.580 1.00 0.00 N ATOM 204 CA LYS A 14 -2.832 -19.457 -18.413 1.00 0.00 C ATOM 205 C LYS A 14 -3.902 -18.553 -17.810 1.00 0.00 C ATOM 206 O LYS A 14 -4.590 -17.830 -18.529 1.00 0.00 O ATOM 207 CB LYS A 14 -3.347 -20.895 -18.524 1.00 0.00 C ATOM 208 CG LYS A 14 -3.782 -21.380 -17.133 1.00 0.00 C ATOM 209 CD LYS A 14 -4.107 -22.873 -17.176 1.00 0.00 C ATOM 210 CE LYS A 14 -4.560 -23.333 -15.787 1.00 0.00 C ATOM 211 NZ LYS A 14 -4.875 -24.787 -15.826 1.00 0.00 N ATOM 0 H LYS A 14 -1.370 -20.351 -17.198 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.590 -19.082 -19.408 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.186 -20.942 -19.218 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.567 -21.544 -18.922 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.988 -21.193 -16.409 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.655 -20.819 -16.800 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.891 -23.065 -17.909 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.230 -23.439 -17.491 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.777 -23.139 -15.054 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.438 -22.768 -15.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.183 -25.101 -14.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.636 -24.959 -16.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.027 -25.319 -16.108 1.00 0.00 H new ATOM 225 N GLU A 15 -4.057 -18.614 -16.499 1.00 0.00 N ATOM 226 CA GLU A 15 -5.074 -17.811 -15.831 1.00 0.00 C ATOM 227 C GLU A 15 -4.716 -16.335 -15.896 1.00 0.00 C ATOM 228 O GLU A 15 -5.557 -15.489 -16.204 1.00 0.00 O ATOM 229 CB GLU A 15 -5.194 -18.250 -14.375 1.00 0.00 C ATOM 230 CG GLU A 15 -6.365 -17.518 -13.721 1.00 0.00 C ATOM 231 CD GLU A 15 -6.539 -17.995 -12.283 1.00 0.00 C ATOM 232 OE1 GLU A 15 -5.640 -18.654 -11.786 1.00 0.00 O ATOM 233 OE2 GLU A 15 -7.568 -17.696 -11.703 1.00 0.00 O ATOM 0 H GLU A 15 -3.500 -19.203 -15.879 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.028 -17.959 -16.337 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.348 -19.328 -14.320 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.270 -18.032 -13.840 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.188 -16.443 -13.737 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.279 -17.699 -14.286 1.00 0.00 H new ATOM 240 N PHE A 16 -3.459 -16.045 -15.604 1.00 0.00 N ATOM 241 CA PHE A 16 -2.978 -14.673 -15.634 1.00 0.00 C ATOM 242 C PHE A 16 -3.147 -14.053 -17.013 1.00 0.00 C ATOM 243 O PHE A 16 -3.635 -12.929 -17.123 1.00 0.00 O ATOM 244 CB PHE A 16 -1.490 -14.611 -15.261 1.00 0.00 C ATOM 245 CG PHE A 16 -0.984 -13.183 -15.424 1.00 0.00 C ATOM 246 CD1 PHE A 16 -0.221 -12.838 -16.551 1.00 0.00 C ATOM 247 CD2 PHE A 16 -1.275 -12.211 -14.459 1.00 0.00 C ATOM 248 CE1 PHE A 16 0.248 -11.528 -16.707 1.00 0.00 C ATOM 249 CE2 PHE A 16 -0.805 -10.901 -14.618 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.043 -10.561 -15.740 1.00 0.00 C ATOM 0 H PHE A 16 -2.756 -16.737 -15.345 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.572 -14.115 -14.910 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.348 -14.943 -14.233 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.917 -15.286 -15.896 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.004 -13.584 -17.299 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.863 -12.472 -13.591 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.835 -11.264 -17.575 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.031 -10.153 -13.873 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.321 -9.551 -15.860 1.00 0.00 H new ATOM 260 N ASN A 17 -2.790 -14.782 -18.069 1.00 0.00 N ATOM 261 CA ASN A 17 -2.953 -14.287 -19.422 1.00 0.00 C ATOM 262 C ASN A 17 -4.427 -14.075 -19.745 1.00 0.00 C ATOM 263 O ASN A 17 -4.779 -13.095 -20.397 1.00 0.00 O ATOM 264 CB ASN A 17 -2.343 -15.269 -20.415 1.00 0.00 C ATOM 265 CG ASN A 17 -0.827 -15.242 -20.294 1.00 0.00 C ATOM 266 OD1 ASN A 17 -0.262 -14.284 -19.765 1.00 0.00 O ATOM 267 ND2 ASN A 17 -0.131 -16.245 -20.748 1.00 0.00 N ATOM 0 H ASN A 17 -2.387 -15.717 -18.007 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.439 -13.329 -19.501 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.715 -16.275 -20.222 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.642 -15.008 -21.430 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.886 -16.239 -20.666 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.603 -17.037 -21.185 1.00 0.00 H new ATOM 274 N TYR A 18 -5.293 -15.007 -19.330 1.00 0.00 N ATOM 275 CA TYR A 18 -6.716 -14.926 -19.630 1.00 0.00 C ATOM 276 C TYR A 18 -7.349 -13.676 -19.054 1.00 0.00 C ATOM 277 O TYR A 18 -8.001 -12.898 -19.749 1.00 0.00 O ATOM 278 CB TYR A 18 -7.418 -16.178 -19.089 1.00 0.00 C ATOM 279 CG TYR A 18 -8.915 -16.034 -19.259 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.549 -16.568 -20.387 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.663 -15.355 -18.293 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.933 -16.420 -20.545 1.00 0.00 C ATOM 283 CE2 TYR A 18 -11.044 -15.208 -18.450 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.681 -15.740 -19.576 1.00 0.00 C ATOM 285 OH TYR A 18 -13.044 -15.594 -19.731 1.00 0.00 O ATOM 0 H TYR A 18 -5.026 -15.826 -18.784 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.833 -14.872 -20.712 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.065 -17.063 -19.619 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.173 -16.318 -18.036 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -8.972 -17.093 -21.134 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -9.173 -14.943 -17.423 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.424 -16.831 -21.415 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.620 -14.683 -17.702 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.427 -15.214 -18.913 1.00 0.00 H new ATOM 295 N LYS A 19 -7.151 -13.514 -17.757 1.00 0.00 N ATOM 296 CA LYS A 19 -7.699 -12.392 -17.032 1.00 0.00 C ATOM 297 C LYS A 19 -7.128 -11.083 -17.544 1.00 0.00 C ATOM 298 O LYS A 19 -7.825 -10.076 -17.642 1.00 0.00 O ATOM 299 CB LYS A 19 -7.400 -12.523 -15.535 1.00 0.00 C ATOM 300 CG LYS A 19 -7.919 -13.862 -14.981 1.00 0.00 C ATOM 301 CD LYS A 19 -9.435 -13.799 -14.757 1.00 0.00 C ATOM 302 CE LYS A 19 -9.923 -15.134 -14.195 1.00 0.00 C ATOM 303 NZ LYS A 19 -11.394 -15.059 -13.971 1.00 0.00 N ATOM 0 H LYS A 19 -6.607 -14.157 -17.183 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.778 -12.392 -17.188 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.325 -12.449 -15.368 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.864 -11.698 -14.995 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.681 -14.667 -15.677 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.416 -14.093 -14.042 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.678 -12.991 -14.067 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.943 -13.580 -15.696 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.689 -15.942 -14.888 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.411 -15.358 -13.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.588 -15.016 -12.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.772 -14.207 -14.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.850 -15.902 -14.375 1.00 0.00 H new ATOM 317 N SER A 20 -5.838 -11.104 -17.847 1.00 0.00 N ATOM 318 CA SER A 20 -5.177 -9.910 -18.329 1.00 0.00 C ATOM 319 C SER A 20 -5.821 -9.371 -19.604 1.00 0.00 C ATOM 320 O SER A 20 -6.049 -8.173 -19.765 1.00 0.00 O ATOM 321 CB SER A 20 -3.684 -10.157 -18.541 1.00 0.00 C ATOM 322 OG SER A 20 -3.515 -11.223 -19.467 1.00 0.00 O ATOM 0 H SER A 20 -5.239 -11.925 -17.768 1.00 0.00 H new ATOM 0 HA SER A 20 -5.295 -9.148 -17.558 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.203 -9.254 -18.916 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.205 -10.403 -17.593 1.00 0.00 H new ATOM 0 HG SER A 20 -4.360 -11.709 -19.564 1.00 0.00 H new ATOM 328 N ASN A 21 -6.147 -10.327 -20.479 1.00 0.00 N ATOM 329 CA ASN A 21 -6.819 -10.032 -21.740 1.00 0.00 C ATOM 330 C ASN A 21 -8.202 -9.443 -21.477 1.00 0.00 C ATOM 331 O ASN A 21 -8.643 -8.546 -22.194 1.00 0.00 O ATOM 332 CB ASN A 21 -6.952 -11.300 -22.593 1.00 0.00 C ATOM 333 CG ASN A 21 -7.620 -10.954 -23.923 1.00 0.00 C ATOM 334 OD1 ASN A 21 -8.117 -9.843 -24.096 1.00 0.00 O ATOM 335 ND2 ASN A 21 -7.662 -11.843 -24.878 1.00 0.00 N ATOM 0 H ASN A 21 -5.953 -11.318 -20.332 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.216 -9.304 -22.284 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.969 -11.736 -22.771 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.541 -12.048 -22.062 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.107 -11.616 -25.767 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.250 -12.765 -24.735 1.00 0.00 H new ATOM 342 N VAL A 22 -8.887 -9.944 -20.444 1.00 0.00 N ATOM 343 CA VAL A 22 -10.223 -9.459 -20.089 1.00 0.00 C ATOM 344 C VAL A 22 -10.162 -7.997 -19.665 1.00 0.00 C ATOM 345 O VAL A 22 -10.944 -7.169 -20.136 1.00 0.00 O ATOM 346 CB VAL A 22 -10.790 -10.299 -18.948 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.120 -9.697 -18.488 1.00 0.00 C ATOM 348 CG2 VAL A 22 -11.022 -11.731 -19.437 1.00 0.00 C ATOM 0 H VAL A 22 -8.537 -10.686 -19.839 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.870 -9.546 -20.962 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.086 -10.308 -18.116 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.528 -10.295 -17.673 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.957 -8.676 -18.143 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.824 -9.691 -19.320 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.427 -12.332 -18.623 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.728 -11.722 -20.268 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.076 -12.160 -19.769 1.00 0.00 H new ATOM 358 N CYS A 23 -9.217 -7.687 -18.779 1.00 0.00 N ATOM 359 CA CYS A 23 -9.047 -6.321 -18.304 1.00 0.00 C ATOM 360 C CYS A 23 -8.588 -5.443 -19.457 1.00 0.00 C ATOM 361 O CYS A 23 -9.008 -4.289 -19.539 1.00 0.00 O ATOM 362 CB CYS A 23 -8.017 -6.242 -17.173 1.00 0.00 C ATOM 363 SG CYS A 23 -8.706 -6.867 -15.616 1.00 0.00 S ATOM 0 H CYS A 23 -8.563 -8.360 -18.380 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.006 -5.976 -17.917 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.133 -6.821 -17.441 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.694 -5.209 -17.043 1.00 0.00 H new ATOM 368 N ASN A 24 -7.751 -5.932 -20.351 1.00 0.00 N ATOM 369 CA ASN A 24 -7.292 -5.143 -21.467 1.00 0.00 C ATOM 370 C ASN A 24 -8.435 -4.815 -22.399 1.00 0.00 C ATOM 371 O ASN A 24 -8.413 -3.770 -23.052 1.00 0.00 O ATOM 372 CB ASN A 24 -6.192 -5.883 -22.206 1.00 0.00 C ATOM 373 CG ASN A 24 -5.713 -5.069 -23.398 1.00 0.00 C ATOM 374 OD1 ASN A 24 -5.613 -3.844 -23.319 1.00 0.00 O ATOM 375 ND2 ASN A 24 -5.410 -5.685 -24.505 1.00 0.00 N ATOM 0 H ASN A 24 -7.375 -6.880 -20.321 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.890 -4.203 -21.088 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.358 -6.076 -21.531 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.560 -6.852 -22.544 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.088 -5.153 -25.313 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.495 -6.700 -24.564 1.00 0.00 H new ATOM 382 N GLY A 25 -9.455 -5.682 -22.481 1.00 0.00 N ATOM 383 CA GLY A 25 -10.577 -5.406 -23.357 1.00 0.00 C ATOM 384 C GLY A 25 -11.598 -4.529 -22.671 1.00 0.00 C ATOM 385 O GLY A 25 -12.683 -4.309 -23.209 1.00 0.00 O ATOM 0 H GLY A 25 -9.517 -6.557 -21.961 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.223 -4.916 -24.264 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -11.044 -6.343 -23.662 1.00 0.00 H new ATOM 389 N CYS A 26 -11.297 -4.087 -21.442 1.00 0.00 N ATOM 390 CA CYS A 26 -12.251 -3.314 -20.669 1.00 0.00 C ATOM 391 C CYS A 26 -12.290 -1.867 -21.071 1.00 0.00 C ATOM 392 O CYS A 26 -13.362 -1.267 -21.007 1.00 0.00 O ATOM 393 CB CYS A 26 -11.973 -3.401 -19.172 1.00 0.00 C ATOM 394 SG CYS A 26 -13.356 -2.584 -18.320 1.00 0.00 S ATOM 0 H CYS A 26 -10.406 -4.255 -20.974 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.222 -3.759 -20.885 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.887 -4.441 -18.856 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.029 -2.914 -18.927 1.00 0.00 H new ATOM 399 N GLY A 27 -11.205 -1.292 -21.586 1.00 0.00 N ATOM 400 CA GLY A 27 -11.223 0.073 -22.056 1.00 0.00 C ATOM 401 C GLY A 27 -10.163 0.921 -21.348 1.00 0.00 C ATOM 402 O GLY A 27 -8.979 0.584 -21.381 1.00 0.00 O ATOM 0 H GLY A 27 -10.304 -1.760 -21.684 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.047 0.092 -23.132 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.209 0.505 -21.887 1.00 0.00 H new ATOM 406 N ASP A 28 -10.581 2.007 -20.695 1.00 0.00 N ATOM 407 CA ASP A 28 -9.640 2.877 -19.970 1.00 0.00 C ATOM 408 C ASP A 28 -9.607 2.484 -18.488 1.00 0.00 C ATOM 409 O ASP A 28 -9.046 3.204 -17.662 1.00 0.00 O ATOM 410 CB ASP A 28 -10.088 4.326 -20.127 1.00 0.00 C ATOM 411 CG ASP A 28 -9.919 4.758 -21.580 1.00 0.00 C ATOM 412 OD1 ASP A 28 -9.234 4.058 -22.308 1.00 0.00 O ATOM 413 OD2 ASP A 28 -10.482 5.775 -21.945 1.00 0.00 O ATOM 0 H ASP A 28 -11.555 2.307 -20.650 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.636 2.763 -20.379 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.130 4.430 -19.825 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.501 4.972 -19.474 1.00 0.00 H new ATOM 418 N GLN A 29 -10.185 1.343 -18.158 1.00 0.00 N ATOM 419 CA GLN A 29 -10.191 0.868 -16.770 1.00 0.00 C ATOM 420 C GLN A 29 -9.124 -0.190 -16.578 1.00 0.00 C ATOM 421 O GLN A 29 -9.076 -0.858 -15.547 1.00 0.00 O ATOM 422 CB GLN A 29 -11.552 0.299 -16.394 1.00 0.00 C ATOM 423 CG GLN A 29 -12.644 1.313 -16.730 1.00 0.00 C ATOM 424 CD GLN A 29 -12.874 1.347 -18.237 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.947 0.297 -18.875 1.00 0.00 O ATOM 426 NE2 GLN A 29 -12.984 2.495 -18.847 1.00 0.00 N ATOM 0 H GLN A 29 -10.655 0.726 -18.820 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.980 1.717 -16.120 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.729 -0.632 -16.932 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.577 0.062 -15.330 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.569 1.048 -16.218 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.356 2.302 -16.375 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.923 3.363 -18.315 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.131 2.524 -19.856 1.00 0.00 H new ATOM 435 N VAL A 30 -8.276 -0.346 -17.589 1.00 0.00 N ATOM 436 CA VAL A 30 -7.216 -1.336 -17.532 1.00 0.00 C ATOM 437 C VAL A 30 -6.545 -1.346 -16.179 1.00 0.00 C ATOM 438 O VAL A 30 -6.393 -2.403 -15.567 1.00 0.00 O ATOM 439 CB VAL A 30 -6.142 -1.047 -18.599 1.00 0.00 C ATOM 440 CG1 VAL A 30 -6.428 -1.819 -19.881 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.115 0.445 -18.890 1.00 0.00 C ATOM 0 H VAL A 30 -8.304 0.198 -18.451 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.678 -2.306 -17.717 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.173 -1.368 -18.218 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.656 -1.598 -20.618 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.432 -2.888 -19.669 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.401 -1.524 -20.274 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.357 0.655 -19.644 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.091 0.762 -19.258 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.878 0.990 -17.976 1.00 0.00 H new ATOM 451 N ALA A 31 -6.082 -0.184 -15.711 1.00 0.00 N ATOM 452 CA ALA A 31 -5.388 -0.131 -14.461 1.00 0.00 C ATOM 453 C ALA A 31 -6.282 -0.468 -13.289 1.00 0.00 C ATOM 454 O ALA A 31 -5.870 -1.169 -12.370 1.00 0.00 O ATOM 455 CB ALA A 31 -4.652 1.204 -14.262 1.00 0.00 C ATOM 0 H ALA A 31 -6.183 0.713 -16.186 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.625 -0.908 -14.500 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.140 1.197 -13.300 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.922 1.340 -15.060 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.371 2.023 -14.285 1.00 0.00 H new ATOM 461 N ALA A 32 -7.527 0.024 -13.321 1.00 0.00 N ATOM 462 CA ALA A 32 -8.469 -0.242 -12.255 1.00 0.00 C ATOM 463 C ALA A 32 -8.788 -1.734 -12.209 1.00 0.00 C ATOM 464 O ALA A 32 -8.890 -2.347 -11.147 1.00 0.00 O ATOM 465 CB ALA A 32 -9.763 0.537 -12.534 1.00 0.00 C ATOM 0 H ALA A 32 -7.893 0.605 -14.075 1.00 0.00 H new ATOM 0 HA ALA A 32 -8.039 0.065 -11.302 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.482 0.345 -11.738 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.544 1.604 -12.576 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.183 0.215 -13.487 1.00 0.00 H new ATOM 471 N CYS A 33 -8.951 -2.274 -13.412 1.00 0.00 N ATOM 472 CA CYS A 33 -9.280 -3.684 -13.570 1.00 0.00 C ATOM 473 C CYS A 33 -8.133 -4.563 -13.113 1.00 0.00 C ATOM 474 O CYS A 33 -8.330 -5.648 -12.559 1.00 0.00 O ATOM 475 CB CYS A 33 -9.630 -3.999 -15.027 1.00 0.00 C ATOM 476 SG CYS A 33 -10.283 -5.684 -15.185 1.00 0.00 S ATOM 0 H CYS A 33 -8.861 -1.759 -14.288 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.149 -3.894 -12.946 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.367 -3.283 -15.391 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.743 -3.888 -15.651 1.00 0.00 H new ATOM 481 N GLU A 34 -6.910 -4.073 -13.353 1.00 0.00 N ATOM 482 CA GLU A 34 -5.703 -4.791 -12.988 1.00 0.00 C ATOM 483 C GLU A 34 -5.357 -4.582 -11.531 1.00 0.00 C ATOM 484 O GLU A 34 -4.492 -5.287 -11.005 1.00 0.00 O ATOM 485 CB GLU A 34 -4.529 -4.327 -13.853 1.00 0.00 C ATOM 486 CG GLU A 34 -4.607 -4.957 -15.238 1.00 0.00 C ATOM 487 CD GLU A 34 -3.450 -4.479 -16.097 1.00 0.00 C ATOM 488 OE1 GLU A 34 -3.166 -3.293 -16.064 1.00 0.00 O ATOM 489 OE2 GLU A 34 -2.861 -5.306 -16.770 1.00 0.00 O ATOM 0 H GLU A 34 -6.740 -3.173 -13.803 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.889 -5.852 -13.154 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.540 -3.241 -13.940 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.588 -4.599 -13.375 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.582 -6.043 -15.153 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.553 -4.696 -15.712 1.00 0.00 H new ATOM 496 N ALA A 35 -5.942 -3.575 -10.879 1.00 0.00 N ATOM 497 CA ALA A 35 -5.628 -3.219 -9.503 1.00 0.00 C ATOM 498 C ALA A 35 -5.618 -4.402 -8.570 1.00 0.00 C ATOM 499 O ALA A 35 -4.632 -4.650 -7.879 1.00 0.00 O ATOM 500 CB ALA A 35 -6.721 -2.296 -8.980 1.00 0.00 C ATOM 0 H ALA A 35 -6.655 -2.980 -11.301 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.637 -2.766 -9.521 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.501 -2.019 -7.949 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.764 -1.397 -9.596 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.681 -2.810 -9.021 1.00 0.00 H new ATOM 506 N GLU A 36 -6.742 -5.097 -8.517 1.00 0.00 N ATOM 507 CA GLU A 36 -6.855 -6.224 -7.607 1.00 0.00 C ATOM 508 C GLU A 36 -6.674 -7.563 -8.301 1.00 0.00 C ATOM 509 O GLU A 36 -7.407 -8.502 -8.035 1.00 0.00 O ATOM 510 CB GLU A 36 -8.195 -6.183 -6.877 1.00 0.00 C ATOM 511 CG GLU A 36 -8.224 -4.967 -5.945 1.00 0.00 C ATOM 512 CD GLU A 36 -9.588 -4.851 -5.271 1.00 0.00 C ATOM 513 OE1 GLU A 36 -10.412 -5.720 -5.491 1.00 0.00 O ATOM 514 OE2 GLU A 36 -9.789 -3.891 -4.547 1.00 0.00 O ATOM 0 H GLU A 36 -7.572 -4.907 -9.079 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.043 -6.130 -6.886 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.013 -6.125 -7.596 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.339 -7.099 -6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.444 -5.060 -5.189 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.012 -4.060 -6.512 1.00 0.00 H new ATOM 521 N CYS A 37 -5.720 -7.648 -9.228 1.00 0.00 N ATOM 522 CA CYS A 37 -5.517 -8.891 -9.962 1.00 0.00 C ATOM 523 C CYS A 37 -6.833 -9.330 -10.596 1.00 0.00 C ATOM 524 O CYS A 37 -7.169 -10.514 -10.621 1.00 0.00 O ATOM 525 CB CYS A 37 -4.949 -9.990 -9.041 1.00 0.00 C ATOM 526 SG CYS A 37 -3.372 -10.581 -9.655 1.00 0.00 S ATOM 0 H CYS A 37 -5.090 -6.888 -9.483 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.786 -8.721 -10.752 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.828 -9.598 -8.031 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.654 -10.819 -8.978 1.00 0.00 H new ATOM 531 N PHE A 38 -7.557 -8.387 -11.159 1.00 0.00 N ATOM 532 CA PHE A 38 -8.798 -8.695 -11.834 1.00 0.00 C ATOM 533 C PHE A 38 -9.868 -9.091 -10.839 1.00 0.00 C ATOM 534 O PHE A 38 -10.978 -9.451 -11.226 1.00 0.00 O ATOM 535 CB PHE A 38 -8.594 -9.787 -12.932 1.00 0.00 C ATOM 536 CG PHE A 38 -7.114 -9.900 -13.280 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.420 -11.111 -13.078 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.428 -8.794 -13.776 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.059 -11.199 -13.379 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.068 -8.895 -14.076 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.388 -10.090 -13.879 1.00 0.00 C ATOM 0 H PHE A 38 -7.306 -7.398 -11.162 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.138 -7.793 -12.342 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.968 -10.747 -12.577 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.168 -9.532 -13.823 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.942 -11.973 -12.689 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.947 -7.859 -13.928 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.529 -12.127 -13.223 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.540 -8.037 -14.465 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.336 -10.157 -14.115 1.00 0.00 H new ATOM 551 N ARG A 39 -9.547 -8.990 -9.543 1.00 0.00 N ATOM 552 CA ARG A 39 -10.486 -9.303 -8.477 1.00 0.00 C ATOM 553 C ARG A 39 -11.160 -8.003 -8.046 1.00 0.00 C ATOM 554 O ARG A 39 -10.826 -7.419 -7.023 1.00 0.00 O ATOM 555 CB ARG A 39 -9.751 -9.957 -7.291 1.00 0.00 C ATOM 556 CG ARG A 39 -8.821 -11.074 -7.788 1.00 0.00 C ATOM 557 CD ARG A 39 -8.039 -11.653 -6.605 1.00 0.00 C ATOM 558 NE ARG A 39 -7.102 -10.664 -6.080 1.00 0.00 N ATOM 559 CZ ARG A 39 -6.325 -10.943 -5.036 1.00 0.00 C ATOM 560 NH1 ARG A 39 -5.494 -10.045 -4.579 1.00 0.00 N ATOM 561 NH2 ARG A 39 -6.393 -12.116 -4.470 1.00 0.00 N ATOM 0 H ARG A 39 -8.630 -8.689 -9.212 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.236 -10.011 -8.829 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.172 -9.205 -6.754 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.475 -10.365 -6.586 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.403 -11.858 -8.271 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.132 -10.682 -8.536 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.730 -11.961 -5.820 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.497 -12.545 -6.921 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.042 -9.746 -6.520 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.440 -9.128 -5.022 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.899 -10.261 -3.779 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.041 -12.818 -4.828 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.798 -12.331 -3.670 1.00 0.00 H new ATOM 575 N ASN A 40 -12.112 -7.573 -8.861 1.00 0.00 N ATOM 576 CA ASN A 40 -12.838 -6.331 -8.574 1.00 0.00 C ATOM 577 C ASN A 40 -14.145 -6.299 -9.339 1.00 0.00 C ATOM 578 O ASN A 40 -14.406 -7.147 -10.198 1.00 0.00 O ATOM 579 CB ASN A 40 -11.945 -5.144 -8.935 1.00 0.00 C ATOM 580 CG ASN A 40 -11.465 -5.267 -10.369 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.172 -5.793 -11.221 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.289 -4.810 -10.680 1.00 0.00 N ATOM 0 H ASN A 40 -12.401 -8.052 -9.714 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.083 -6.276 -7.513 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.496 -4.212 -8.807 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.090 -5.104 -8.260 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.949 -4.888 -11.638 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.706 -4.373 -9.966 1.00 0.00 H new ATOM 589 N ASP A 41 -15.000 -5.326 -8.995 1.00 0.00 N ATOM 590 CA ASP A 41 -16.294 -5.234 -9.637 1.00 0.00 C ATOM 591 C ASP A 41 -16.110 -4.801 -11.080 1.00 0.00 C ATOM 592 O ASP A 41 -16.892 -5.216 -11.933 1.00 0.00 O ATOM 593 CB ASP A 41 -17.192 -4.243 -8.882 1.00 0.00 C ATOM 594 CG ASP A 41 -17.264 -4.613 -7.405 1.00 0.00 C ATOM 595 OD1 ASP A 41 -17.122 -5.784 -7.101 1.00 0.00 O ATOM 596 OD2 ASP A 41 -17.451 -3.715 -6.598 1.00 0.00 O ATOM 0 H ASP A 41 -14.814 -4.612 -8.291 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.779 -6.210 -9.619 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -16.801 -3.231 -8.992 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -18.193 -4.247 -9.314 1.00 0.00 H new ATOM 601 N VAL A 42 -15.089 -4.009 -11.399 1.00 0.00 N ATOM 602 CA VAL A 42 -14.851 -3.597 -12.763 1.00 0.00 C ATOM 603 C VAL A 42 -14.553 -4.820 -13.615 1.00 0.00 C ATOM 604 O VAL A 42 -15.081 -4.961 -14.719 1.00 0.00 O ATOM 605 CB VAL A 42 -13.695 -2.596 -12.818 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.203 -2.436 -14.249 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.148 -1.233 -12.290 1.00 0.00 C ATOM 0 H VAL A 42 -14.417 -3.644 -10.724 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.740 -3.105 -13.156 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.885 -2.976 -12.196 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.381 -1.721 -14.273 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.858 -3.399 -14.625 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -14.018 -2.073 -14.875 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.316 -0.531 -12.335 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.970 -0.861 -12.901 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.481 -1.335 -11.257 1.00 0.00 H new ATOM 617 N TYR A 43 -13.730 -5.722 -13.091 1.00 0.00 N ATOM 618 CA TYR A 43 -13.394 -6.938 -13.793 1.00 0.00 C ATOM 619 C TYR A 43 -14.677 -7.659 -14.124 1.00 0.00 C ATOM 620 O TYR A 43 -14.877 -8.086 -15.258 1.00 0.00 O ATOM 621 CB TYR A 43 -12.503 -7.832 -12.904 1.00 0.00 C ATOM 622 CG TYR A 43 -12.404 -9.225 -13.492 1.00 0.00 C ATOM 623 CD1 TYR A 43 -11.638 -9.451 -14.638 1.00 0.00 C ATOM 624 CD2 TYR A 43 -13.091 -10.289 -12.887 1.00 0.00 C ATOM 625 CE1 TYR A 43 -11.562 -10.739 -15.183 1.00 0.00 C ATOM 626 CE2 TYR A 43 -13.011 -11.574 -13.432 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.247 -11.798 -14.581 1.00 0.00 C ATOM 628 OH TYR A 43 -12.174 -13.065 -15.123 1.00 0.00 O ATOM 0 H TYR A 43 -13.286 -5.626 -12.178 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.846 -6.705 -14.706 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.508 -7.395 -12.818 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.917 -7.883 -11.897 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -11.106 -8.634 -15.103 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -13.682 -10.115 -12.000 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -10.972 -10.914 -16.071 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -13.539 -12.393 -12.966 1.00 0.00 H new ATOM 0 HH TYR A 43 -13.072 -13.456 -15.162 1.00 0.00 H new ATOM 638 N THR A 44 -15.545 -7.806 -13.138 1.00 0.00 N ATOM 639 CA THR A 44 -16.794 -8.500 -13.371 1.00 0.00 C ATOM 640 C THR A 44 -17.600 -7.839 -14.493 1.00 0.00 C ATOM 641 O THR A 44 -18.016 -8.498 -15.431 1.00 0.00 O ATOM 642 CB THR A 44 -17.625 -8.590 -12.088 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.944 -9.426 -11.162 1.00 0.00 O ATOM 644 CG2 THR A 44 -19.006 -9.180 -12.402 1.00 0.00 C ATOM 0 H THR A 44 -15.411 -7.461 -12.188 1.00 0.00 H new ATOM 0 HA THR A 44 -16.549 -9.514 -13.688 1.00 0.00 H new ATOM 0 HB THR A 44 -17.757 -7.595 -11.662 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.465 -9.491 -10.335 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.592 -9.241 -11.485 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.520 -8.541 -13.120 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.888 -10.178 -12.825 1.00 0.00 H new ATOM 652 N ALA A 45 -17.778 -6.520 -14.400 1.00 0.00 N ATOM 653 CA ALA A 45 -18.494 -5.686 -15.372 1.00 0.00 C ATOM 654 C ALA A 45 -17.868 -5.840 -16.754 1.00 0.00 C ATOM 655 O ALA A 45 -18.565 -6.011 -17.756 1.00 0.00 O ATOM 656 CB ALA A 45 -18.303 -4.242 -14.850 1.00 0.00 C ATOM 0 H ALA A 45 -17.413 -5.980 -13.615 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.545 -5.957 -15.468 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.808 -3.544 -15.518 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.727 -4.158 -13.849 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.240 -4.006 -14.815 1.00 0.00 H new ATOM 662 N CYS A 46 -16.529 -5.792 -16.786 1.00 0.00 N ATOM 663 CA CYS A 46 -15.815 -5.937 -18.053 1.00 0.00 C ATOM 664 C CYS A 46 -15.951 -7.364 -18.587 1.00 0.00 C ATOM 665 O CYS A 46 -16.194 -7.589 -19.778 1.00 0.00 O ATOM 666 CB CYS A 46 -14.330 -5.519 -17.903 1.00 0.00 C ATOM 667 SG CYS A 46 -14.256 -3.907 -17.076 1.00 0.00 S ATOM 0 H CYS A 46 -15.934 -5.657 -15.968 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.268 -5.267 -18.784 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.785 -6.265 -17.325 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.853 -5.463 -18.882 1.00 0.00 H new ATOM 672 N HIS A 47 -15.789 -8.331 -17.683 1.00 0.00 N ATOM 673 CA HIS A 47 -15.870 -9.735 -18.058 1.00 0.00 C ATOM 674 C HIS A 47 -17.280 -10.092 -18.489 1.00 0.00 C ATOM 675 O HIS A 47 -17.472 -10.797 -19.479 1.00 0.00 O ATOM 676 CB HIS A 47 -15.441 -10.617 -16.882 1.00 0.00 C ATOM 677 CG HIS A 47 -15.323 -12.043 -17.341 1.00 0.00 C ATOM 678 ND1 HIS A 47 -16.431 -12.798 -17.687 1.00 0.00 N ATOM 679 CD2 HIS A 47 -14.237 -12.869 -17.513 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.994 -14.018 -18.049 1.00 0.00 C ATOM 681 NE2 HIS A 47 -14.665 -14.115 -17.961 1.00 0.00 N ATOM 0 H HIS A 47 -15.602 -8.165 -16.694 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.197 -9.909 -18.898 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.487 -10.272 -16.484 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.169 -10.543 -16.074 1.00 0.00 H new ATOM 0 HD1 HIS A 47 -17.402 -12.486 -17.670 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -13.209 -12.593 -17.329 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -16.640 -14.821 -18.372 1.00 0.00 H new ATOM 689 N GLU A 48 -18.265 -9.602 -17.748 1.00 0.00 N ATOM 690 CA GLU A 48 -19.658 -9.866 -18.053 1.00 0.00 C ATOM 691 C GLU A 48 -20.068 -9.165 -19.335 1.00 0.00 C ATOM 692 O GLU A 48 -21.003 -9.587 -20.014 1.00 0.00 O ATOM 693 CB GLU A 48 -20.546 -9.418 -16.896 1.00 0.00 C ATOM 694 CG GLU A 48 -20.172 -10.203 -15.617 1.00 0.00 C ATOM 695 CD GLU A 48 -20.851 -11.571 -15.589 1.00 0.00 C ATOM 696 OE1 GLU A 48 -21.843 -11.744 -16.276 1.00 0.00 O ATOM 697 OE2 GLU A 48 -20.359 -12.430 -14.876 1.00 0.00 O ATOM 0 H GLU A 48 -18.119 -9.016 -16.926 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.782 -10.940 -18.195 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.426 -8.348 -16.726 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.594 -9.585 -17.144 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.091 -10.330 -15.569 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.465 -9.631 -14.737 1.00 0.00 H new ATOM 704 N ALA A 49 -19.382 -8.062 -19.645 1.00 0.00 N ATOM 705 CA ALA A 49 -19.699 -7.278 -20.825 1.00 0.00 C ATOM 706 C ALA A 49 -19.156 -7.946 -22.072 1.00 0.00 C ATOM 707 O ALA A 49 -19.649 -7.714 -23.175 1.00 0.00 O ATOM 708 CB ALA A 49 -19.096 -5.876 -20.693 1.00 0.00 C ATOM 0 H ALA A 49 -18.606 -7.698 -19.092 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.783 -7.205 -20.910 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.337 -5.291 -21.581 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.508 -5.384 -19.812 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -18.013 -5.954 -20.592 1.00 0.00 H new ATOM 714 N GLN A 50 -18.135 -8.792 -21.897 1.00 0.00 N ATOM 715 CA GLN A 50 -17.547 -9.500 -23.036 1.00 0.00 C ATOM 716 C GLN A 50 -18.235 -10.851 -23.220 1.00 0.00 C ATOM 717 O GLN A 50 -18.462 -11.588 -22.259 1.00 0.00 O ATOM 718 CB GLN A 50 -16.046 -9.677 -22.814 1.00 0.00 C ATOM 719 CG GLN A 50 -15.358 -8.317 -22.867 1.00 0.00 C ATOM 720 CD GLN A 50 -13.877 -8.484 -22.556 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.393 -9.607 -22.411 1.00 0.00 O ATOM 722 NE2 GLN A 50 -13.125 -7.427 -22.431 1.00 0.00 N ATOM 0 H GLN A 50 -17.706 -9.000 -20.995 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.695 -8.915 -23.944 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.864 -10.151 -21.849 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.630 -10.336 -23.576 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.485 -7.872 -23.854 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.817 -7.637 -22.149 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.528 -6.498 -22.551 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.134 -7.529 -22.213 1.00 0.00 H new ATOM 731 N LYS A 51 -18.540 -11.171 -24.478 1.00 0.00 N ATOM 732 CA LYS A 51 -19.177 -12.438 -24.812 1.00 0.00 C ATOM 733 C LYS A 51 -18.272 -13.600 -24.416 1.00 0.00 C ATOM 734 O LYS A 51 -17.537 -14.069 -25.270 1.00 0.00 O ATOM 735 CB LYS A 51 -19.457 -12.507 -26.318 1.00 0.00 C ATOM 736 CG LYS A 51 -20.233 -13.787 -26.633 1.00 0.00 C ATOM 737 CD LYS A 51 -20.580 -13.825 -28.123 1.00 0.00 C ATOM 738 CE LYS A 51 -21.373 -15.097 -28.433 1.00 0.00 C ATOM 739 NZ LYS A 51 -21.743 -15.114 -29.876 1.00 0.00 N ATOM 0 H LYS A 51 -18.355 -10.568 -25.280 1.00 0.00 H new ATOM 0 HA LYS A 51 -20.117 -12.508 -24.265 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -20.030 -11.635 -26.633 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -18.520 -12.491 -26.874 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -19.638 -14.660 -26.366 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -21.144 -13.828 -26.036 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -21.164 -12.945 -28.393 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -19.668 -13.798 -28.720 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -20.778 -15.977 -28.189 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -22.271 -15.138 -27.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -22.282 -15.978 -30.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -22.326 -14.281 -30.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -20.880 -15.095 -30.456 1.00 0.00 H new