USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 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 20 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 ASN : amide:sc= -0.288 K(o=-0.29,f=-4.5!) USER MOD Set 2.1: A 18 TYR OH : rot -177:sc= 1.12 USER MOD Set 2.2: A 19 LYS NZ :NH3+ -111:sc= 0.63! (180deg=0) USER MOD Set 2.3: A 43 TYR OH : rot 43:sc= -0.203 USER MOD Set 2.4: A 47 HIS : no HE2:sc= -0.695 K(o=0.85,f=-4.2!) USER MOD Single : A 11 MET CE :methyl 164:sc= -0.595 (180deg=-1.43!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0296 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0646 K(o=-0.065,f=-1.9!) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 29 GLN :FLIP amide:sc= -1.81! C(o=-4.8!,f=-1.8!) USER MOD Single : A 40 ASN : amide:sc= -4.73! C(o=-4.7!,f=-15!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.25 K(o=-0.25,f=-1.7!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.388 -11.408 -7.280 1.00 0.00 N ATOM 88 CA CYS A 7 0.097 -11.842 -7.784 1.00 0.00 C ATOM 89 C CYS A 7 0.253 -13.023 -8.735 1.00 0.00 C ATOM 90 O CYS A 7 -0.497 -13.985 -8.665 1.00 0.00 O ATOM 91 CB CYS A 7 -0.643 -10.688 -8.458 1.00 0.00 C ATOM 92 SG CYS A 7 -2.349 -10.672 -7.897 1.00 0.00 S ATOM 0 HA CYS A 7 -0.502 -12.172 -6.935 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.160 -9.741 -8.218 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.605 -10.799 -9.542 1.00 0.00 H new ATOM 97 N ARG A 8 1.232 -12.913 -9.628 1.00 0.00 N ATOM 98 CA ARG A 8 1.482 -13.942 -10.635 1.00 0.00 C ATOM 99 C ARG A 8 1.933 -15.226 -9.975 1.00 0.00 C ATOM 100 O ARG A 8 1.553 -16.318 -10.396 1.00 0.00 O ATOM 101 CB ARG A 8 2.522 -13.459 -11.644 1.00 0.00 C ATOM 102 CG ARG A 8 2.685 -14.508 -12.745 1.00 0.00 C ATOM 103 CD ARG A 8 3.668 -13.999 -13.797 1.00 0.00 C ATOM 104 NE ARG A 8 4.997 -13.867 -13.216 1.00 0.00 N ATOM 105 CZ ARG A 8 6.013 -13.392 -13.925 1.00 0.00 C ATOM 106 NH1 ARG A 8 7.192 -13.279 -13.380 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.831 -13.040 -15.169 1.00 0.00 N ATOM 0 H ARG A 8 1.869 -12.118 -9.675 1.00 0.00 H new ATOM 0 HA ARG A 8 0.553 -14.139 -11.170 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.212 -12.507 -12.076 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.476 -13.287 -11.146 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.046 -15.444 -12.319 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.720 -14.719 -13.206 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.698 -14.688 -14.641 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.334 -13.036 -14.183 1.00 0.00 H new ATOM 0 HE ARG A 8 5.149 -14.145 -12.246 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.333 -13.556 -12.409 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.973 -12.914 -13.925 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.909 -13.130 -15.595 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.611 -12.675 -15.715 1.00 0.00 H new ATOM 121 N ALA A 9 2.774 -15.098 -8.968 1.00 0.00 N ATOM 122 CA ALA A 9 3.322 -16.245 -8.274 1.00 0.00 C ATOM 123 C ALA A 9 2.231 -17.058 -7.612 1.00 0.00 C ATOM 124 O ALA A 9 2.483 -18.165 -7.141 1.00 0.00 O ATOM 125 CB ALA A 9 4.298 -15.731 -7.227 1.00 0.00 C ATOM 0 H ALA A 9 3.096 -14.199 -8.609 1.00 0.00 H new ATOM 0 HA ALA A 9 3.826 -16.898 -8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.728 -16.574 -6.686 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.094 -15.169 -7.716 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.772 -15.081 -6.527 1.00 0.00 H new ATOM 131 N ARG A 10 1.014 -16.509 -7.535 1.00 0.00 N ATOM 132 CA ARG A 10 -0.099 -17.181 -6.886 1.00 0.00 C ATOM 133 C ARG A 10 -1.063 -17.764 -7.905 1.00 0.00 C ATOM 134 O ARG A 10 -1.924 -18.571 -7.552 1.00 0.00 O ATOM 135 CB ARG A 10 -0.833 -16.177 -5.984 1.00 0.00 C ATOM 136 CG ARG A 10 -1.961 -16.879 -5.228 1.00 0.00 C ATOM 137 CD ARG A 10 -2.535 -15.934 -4.172 1.00 0.00 C ATOM 138 NE ARG A 10 -3.669 -16.564 -3.504 1.00 0.00 N ATOM 139 CZ ARG A 10 -3.494 -17.388 -2.474 1.00 0.00 C ATOM 140 NH1 ARG A 10 -4.526 -17.939 -1.899 1.00 0.00 N ATOM 141 NH2 ARG A 10 -2.290 -17.646 -2.043 1.00 0.00 N ATOM 0 H ARG A 10 0.781 -15.593 -7.920 1.00 0.00 H new ATOM 0 HA ARG A 10 0.291 -18.005 -6.289 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.133 -15.731 -5.277 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.239 -15.364 -6.586 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.744 -17.183 -5.923 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.586 -17.786 -4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.766 -15.681 -3.442 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.850 -15.001 -4.639 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.615 -16.369 -3.833 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.467 -17.738 -2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.393 -18.571 -1.109 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.483 -17.216 -2.496 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.155 -18.278 -1.253 1.00 0.00 H new ATOM 155 N MET A 11 -0.924 -17.362 -9.182 1.00 0.00 N ATOM 156 CA MET A 11 -1.802 -17.859 -10.249 1.00 0.00 C ATOM 157 C MET A 11 -0.988 -18.499 -11.367 1.00 0.00 C ATOM 158 O MET A 11 0.186 -18.173 -11.551 1.00 0.00 O ATOM 159 CB MET A 11 -2.669 -16.729 -10.790 1.00 0.00 C ATOM 160 CG MET A 11 -1.794 -15.547 -11.165 1.00 0.00 C ATOM 161 SD MET A 11 -2.809 -14.285 -11.962 1.00 0.00 S ATOM 162 CE MET A 11 -3.891 -13.934 -10.557 1.00 0.00 C ATOM 0 H MET A 11 -0.216 -16.698 -9.495 1.00 0.00 H new ATOM 0 HA MET A 11 -2.455 -18.624 -9.829 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.227 -17.071 -11.661 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.401 -16.429 -10.040 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.315 -15.137 -10.276 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.998 -15.868 -11.837 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.412 -12.992 -10.726 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.620 -14.737 -10.449 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.294 -13.861 -9.648 1.00 0.00 H new ATOM 172 N THR A 12 -1.626 -19.351 -12.144 1.00 0.00 N ATOM 173 CA THR A 12 -0.952 -19.961 -13.283 1.00 0.00 C ATOM 174 C THR A 12 -0.824 -18.942 -14.422 1.00 0.00 C ATOM 175 O THR A 12 -1.516 -17.923 -14.439 1.00 0.00 O ATOM 176 CB THR A 12 -1.745 -21.169 -13.768 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.122 -20.825 -13.843 1.00 0.00 O ATOM 178 CG2 THR A 12 -1.552 -22.322 -12.788 1.00 0.00 C ATOM 0 H THR A 12 -2.597 -19.637 -12.015 1.00 0.00 H new ATOM 0 HA THR A 12 0.043 -20.282 -12.974 1.00 0.00 H new ATOM 0 HB THR A 12 -1.395 -21.472 -14.755 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.636 -21.598 -14.156 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.117 -23.189 -13.130 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.494 -22.578 -12.731 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.907 -22.024 -11.801 1.00 0.00 H new ATOM 186 N HIS A 13 0.063 -19.226 -15.373 1.00 0.00 N ATOM 187 CA HIS A 13 0.267 -18.330 -16.512 1.00 0.00 C ATOM 188 C HIS A 13 -0.992 -18.265 -17.365 1.00 0.00 C ATOM 189 O HIS A 13 -1.359 -17.189 -17.836 1.00 0.00 O ATOM 190 CB HIS A 13 1.451 -18.798 -17.360 1.00 0.00 C ATOM 191 CG HIS A 13 2.732 -18.534 -16.620 1.00 0.00 C ATOM 192 ND1 HIS A 13 3.222 -19.405 -15.661 1.00 0.00 N ATOM 193 CD2 HIS A 13 3.635 -17.502 -16.686 1.00 0.00 C ATOM 194 CE1 HIS A 13 4.371 -18.887 -15.191 1.00 0.00 C ATOM 195 NE2 HIS A 13 4.669 -17.728 -15.783 1.00 0.00 N ATOM 0 H HIS A 13 0.648 -20.062 -15.380 1.00 0.00 H new ATOM 0 HA HIS A 13 0.486 -17.333 -16.129 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.357 -19.862 -17.579 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.456 -18.275 -18.316 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.555 -16.646 -17.339 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.978 -19.352 -14.428 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.481 -17.135 -15.610 1.00 0.00 H new ATOM 203 N LYS A 14 -1.651 -19.398 -17.577 1.00 0.00 N ATOM 204 CA LYS A 14 -2.859 -19.426 -18.391 1.00 0.00 C ATOM 205 C LYS A 14 -3.929 -18.539 -17.774 1.00 0.00 C ATOM 206 O LYS A 14 -4.614 -17.798 -18.480 1.00 0.00 O ATOM 207 CB LYS A 14 -3.335 -20.880 -18.524 1.00 0.00 C ATOM 208 CG LYS A 14 -4.762 -20.918 -19.085 1.00 0.00 C ATOM 209 CD LYS A 14 -5.178 -22.359 -19.356 1.00 0.00 C ATOM 210 CE LYS A 14 -6.595 -22.366 -19.925 1.00 0.00 C ATOM 211 NZ LYS A 14 -6.988 -23.758 -20.274 1.00 0.00 N ATOM 0 H LYS A 14 -1.371 -20.303 -17.199 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.650 -19.035 -19.387 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.663 -21.432 -19.181 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.305 -21.371 -17.551 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.452 -20.459 -18.377 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.815 -20.336 -20.005 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.487 -22.825 -20.059 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.138 -22.942 -18.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.292 -21.953 -19.196 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.645 -21.731 -20.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.953 -23.759 -20.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.330 -24.137 -20.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.956 -24.352 -19.421 1.00 0.00 H new ATOM 225 N GLU A 15 -4.084 -18.626 -16.468 1.00 0.00 N ATOM 226 CA GLU A 15 -5.095 -17.835 -15.796 1.00 0.00 C ATOM 227 C GLU A 15 -4.734 -16.359 -15.851 1.00 0.00 C ATOM 228 O GLU A 15 -5.575 -15.512 -16.153 1.00 0.00 O ATOM 229 CB GLU A 15 -5.211 -18.290 -14.343 1.00 0.00 C ATOM 230 CG GLU A 15 -6.382 -17.571 -13.679 1.00 0.00 C ATOM 231 CD GLU A 15 -6.542 -18.060 -12.245 1.00 0.00 C ATOM 232 OE1 GLU A 15 -7.241 -17.404 -11.490 1.00 0.00 O ATOM 233 OE2 GLU A 15 -5.963 -19.084 -11.923 1.00 0.00 O ATOM 0 H GLU A 15 -3.531 -19.228 -15.858 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.052 -17.976 -16.299 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.360 -19.369 -14.299 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.286 -18.074 -13.808 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.212 -16.494 -13.689 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.298 -17.754 -14.240 1.00 0.00 H new ATOM 240 N PHE A 16 -3.476 -16.065 -15.565 1.00 0.00 N ATOM 241 CA PHE A 16 -3.004 -14.691 -15.590 1.00 0.00 C ATOM 242 C PHE A 16 -3.172 -14.063 -16.970 1.00 0.00 C ATOM 243 O PHE A 16 -3.673 -12.947 -17.083 1.00 0.00 O ATOM 244 CB PHE A 16 -1.519 -14.622 -15.206 1.00 0.00 C ATOM 245 CG PHE A 16 -1.008 -13.201 -15.400 1.00 0.00 C ATOM 246 CD1 PHE A 16 -0.254 -12.882 -16.540 1.00 0.00 C ATOM 247 CD2 PHE A 16 -1.286 -12.206 -14.454 1.00 0.00 C ATOM 248 CE1 PHE A 16 0.219 -11.578 -16.728 1.00 0.00 C ATOM 249 CE2 PHE A 16 -0.812 -10.903 -14.643 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.059 -10.589 -15.779 1.00 0.00 C ATOM 0 H PHE A 16 -2.768 -16.755 -15.314 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.606 -14.138 -14.869 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.386 -14.929 -14.168 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.942 -15.314 -15.819 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.038 -13.644 -17.274 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.868 -12.445 -13.576 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.799 -11.336 -17.606 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.028 -10.139 -13.911 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.308 -9.583 -15.923 1.00 0.00 H new ATOM 260 N ASN A 17 -2.792 -14.781 -18.022 1.00 0.00 N ATOM 261 CA ASN A 17 -2.942 -14.282 -19.380 1.00 0.00 C ATOM 262 C ASN A 17 -4.410 -14.072 -19.726 1.00 0.00 C ATOM 263 O ASN A 17 -4.755 -13.086 -20.377 1.00 0.00 O ATOM 264 CB ASN A 17 -2.310 -15.258 -20.368 1.00 0.00 C ATOM 265 CG ASN A 17 -0.794 -15.232 -20.225 1.00 0.00 C ATOM 266 OD1 ASN A 17 -0.232 -14.250 -19.742 1.00 0.00 O ATOM 267 ND2 ASN A 17 -0.094 -16.261 -20.615 1.00 0.00 N ATOM 0 H ASN A 17 -2.378 -15.711 -17.958 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.433 -13.320 -19.447 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.684 -16.266 -20.187 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.592 -14.992 -21.387 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.922 -16.253 -20.520 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.562 -17.074 -21.015 1.00 0.00 H new ATOM 274 N TYR A 18 -5.274 -15.005 -19.330 1.00 0.00 N ATOM 275 CA TYR A 18 -6.693 -14.931 -19.643 1.00 0.00 C ATOM 276 C TYR A 18 -7.337 -13.685 -19.061 1.00 0.00 C ATOM 277 O TYR A 18 -7.986 -12.900 -19.752 1.00 0.00 O ATOM 278 CB TYR A 18 -7.402 -16.185 -19.117 1.00 0.00 C ATOM 279 CG TYR A 18 -8.897 -16.041 -19.307 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.509 -16.539 -20.463 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.664 -15.396 -18.331 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.890 -16.392 -20.641 1.00 0.00 C ATOM 283 CE2 TYR A 18 -11.044 -15.250 -18.508 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.658 -15.748 -19.663 1.00 0.00 C ATOM 285 OH TYR A 18 -13.018 -15.602 -19.839 1.00 0.00 O ATOM 0 H TYR A 18 -5.009 -15.827 -18.787 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.795 -14.876 -20.727 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.041 -17.067 -19.646 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.172 -16.329 -18.061 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -8.917 -17.036 -21.217 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -9.190 -15.010 -17.440 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.363 -16.775 -21.533 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.636 -14.753 -17.753 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.392 -15.092 -19.090 1.00 0.00 H new ATOM 295 N LYS A 19 -7.152 -13.531 -17.759 1.00 0.00 N ATOM 296 CA LYS A 19 -7.717 -12.411 -17.032 1.00 0.00 C ATOM 297 C LYS A 19 -7.150 -11.097 -17.533 1.00 0.00 C ATOM 298 O LYS A 19 -7.854 -10.093 -17.625 1.00 0.00 O ATOM 299 CB LYS A 19 -7.424 -12.549 -15.538 1.00 0.00 C ATOM 300 CG LYS A 19 -7.955 -13.882 -14.988 1.00 0.00 C ATOM 301 CD LYS A 19 -9.473 -13.812 -14.782 1.00 0.00 C ATOM 302 CE LYS A 19 -9.971 -15.133 -14.193 1.00 0.00 C ATOM 303 NZ LYS A 19 -11.438 -15.042 -13.955 1.00 0.00 N ATOM 0 H LYS A 19 -6.610 -14.175 -17.183 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.795 -12.415 -17.196 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.349 -12.485 -15.368 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.882 -11.721 -14.997 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.713 -14.689 -15.679 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.464 -14.113 -14.043 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.722 -12.987 -14.114 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.971 -13.615 -15.732 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.752 -15.954 -14.875 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.452 -15.347 -13.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.624 -15.032 -12.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.805 -14.168 -14.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.911 -15.862 -14.385 1.00 0.00 H new ATOM 317 N SER A 20 -5.859 -11.109 -17.839 1.00 0.00 N ATOM 318 CA SER A 20 -5.199 -9.910 -18.317 1.00 0.00 C ATOM 319 C SER A 20 -5.847 -9.378 -19.591 1.00 0.00 C ATOM 320 O SER A 20 -6.098 -8.185 -19.749 1.00 0.00 O ATOM 321 CB SER A 20 -3.706 -10.147 -18.536 1.00 0.00 C ATOM 322 OG SER A 20 -3.095 -8.941 -18.975 1.00 0.00 O ATOM 0 H SER A 20 -5.257 -11.929 -17.765 1.00 0.00 H new ATOM 0 HA SER A 20 -5.315 -9.153 -17.541 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.241 -10.487 -17.611 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.556 -10.933 -19.276 1.00 0.00 H new ATOM 0 HG SER A 20 -2.137 -9.092 -19.115 1.00 0.00 H new ATOM 328 N ASN A 21 -6.159 -10.333 -20.472 1.00 0.00 N ATOM 329 CA ASN A 21 -6.838 -10.029 -21.728 1.00 0.00 C ATOM 330 C ASN A 21 -8.224 -9.444 -21.457 1.00 0.00 C ATOM 331 O ASN A 21 -8.672 -8.545 -22.169 1.00 0.00 O ATOM 332 CB ASN A 21 -6.971 -11.286 -22.588 1.00 0.00 C ATOM 333 CG ASN A 21 -7.613 -10.927 -23.927 1.00 0.00 C ATOM 334 OD1 ASN A 21 -7.413 -9.824 -24.433 1.00 0.00 O ATOM 335 ND2 ASN A 21 -8.374 -11.797 -24.534 1.00 0.00 N ATOM 0 H ASN A 21 -5.951 -11.322 -20.336 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.239 -9.295 -22.267 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.990 -11.732 -22.752 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.577 -12.030 -22.071 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.803 -11.562 -25.429 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.539 -12.711 -24.113 1.00 0.00 H new ATOM 342 N VAL A 22 -8.901 -9.949 -20.422 1.00 0.00 N ATOM 343 CA VAL A 22 -10.235 -9.470 -20.061 1.00 0.00 C ATOM 344 C VAL A 22 -10.169 -8.011 -19.624 1.00 0.00 C ATOM 345 O VAL A 22 -10.956 -7.178 -20.075 1.00 0.00 O ATOM 346 CB VAL A 22 -10.804 -10.323 -18.930 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.130 -9.727 -18.450 1.00 0.00 C ATOM 348 CG2 VAL A 22 -11.045 -11.745 -19.444 1.00 0.00 C ATOM 0 H VAL A 22 -8.545 -10.691 -19.819 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.885 -9.549 -20.932 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.097 -10.344 -18.101 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.533 -10.339 -17.643 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.963 -8.713 -18.088 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.840 -9.705 -19.277 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.451 -12.359 -18.640 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.753 -11.717 -20.273 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.103 -12.173 -19.786 1.00 0.00 H new ATOM 358 N CYS A 23 -9.212 -7.710 -18.744 1.00 0.00 N ATOM 359 CA CYS A 23 -9.038 -6.348 -18.253 1.00 0.00 C ATOM 360 C CYS A 23 -8.569 -5.462 -19.386 1.00 0.00 C ATOM 361 O CYS A 23 -9.008 -4.319 -19.478 1.00 0.00 O ATOM 362 CB CYS A 23 -8.007 -6.290 -17.115 1.00 0.00 C ATOM 363 SG CYS A 23 -8.729 -6.887 -15.561 1.00 0.00 S ATOM 0 H CYS A 23 -8.552 -8.387 -18.361 1.00 0.00 H new ATOM 0 HA CYS A 23 -9.998 -6.002 -17.869 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.138 -6.895 -17.374 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.656 -5.266 -16.988 1.00 0.00 H new ATOM 368 N ASN A 24 -7.692 -5.933 -20.244 1.00 0.00 N ATOM 369 CA ASN A 24 -7.205 -5.122 -21.333 1.00 0.00 C ATOM 370 C ASN A 24 -8.326 -4.791 -22.290 1.00 0.00 C ATOM 371 O ASN A 24 -8.291 -3.744 -22.934 1.00 0.00 O ATOM 372 CB ASN A 24 -6.076 -5.836 -22.066 1.00 0.00 C ATOM 373 CG ASN A 24 -4.849 -5.918 -21.169 1.00 0.00 C ATOM 374 OD1 ASN A 24 -4.728 -5.162 -20.205 1.00 0.00 O ATOM 375 ND2 ASN A 24 -3.927 -6.803 -21.428 1.00 0.00 N ATOM 0 H ASN A 24 -7.302 -6.875 -20.207 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.816 -4.191 -20.920 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.394 -6.838 -22.355 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.831 -5.302 -22.984 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.103 -6.870 -20.831 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.030 -7.428 -22.227 1.00 0.00 H new ATOM 382 N GLY A 25 -9.337 -5.661 -22.398 1.00 0.00 N ATOM 383 CA GLY A 25 -10.446 -5.397 -23.296 1.00 0.00 C ATOM 384 C GLY A 25 -11.486 -4.522 -22.632 1.00 0.00 C ATOM 385 O GLY A 25 -12.567 -4.309 -23.182 1.00 0.00 O ATOM 0 H GLY A 25 -9.403 -6.537 -21.880 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.079 -4.910 -24.199 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.901 -6.338 -23.604 1.00 0.00 H new ATOM 389 N CYS A 26 -11.216 -4.076 -21.402 1.00 0.00 N ATOM 390 CA CYS A 26 -12.204 -3.317 -20.648 1.00 0.00 C ATOM 391 C CYS A 26 -12.259 -1.869 -21.047 1.00 0.00 C ATOM 392 O CYS A 26 -13.314 -1.248 -20.911 1.00 0.00 O ATOM 393 CB CYS A 26 -11.959 -3.391 -19.140 1.00 0.00 C ATOM 394 SG CYS A 26 -13.382 -2.591 -18.338 1.00 0.00 S ATOM 0 H CYS A 26 -10.332 -4.227 -20.916 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.158 -3.786 -20.889 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.863 -4.427 -18.814 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.031 -2.886 -18.874 1.00 0.00 H new ATOM 399 N GLY A 27 -11.200 -1.309 -21.598 1.00 0.00 N ATOM 400 CA GLY A 27 -11.218 0.070 -22.058 1.00 0.00 C ATOM 401 C GLY A 27 -10.157 0.916 -21.353 1.00 0.00 C ATOM 402 O GLY A 27 -8.970 0.587 -21.386 1.00 0.00 O ATOM 0 H GLY A 27 -10.311 -1.789 -21.739 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.048 0.097 -23.134 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.204 0.500 -21.880 1.00 0.00 H new ATOM 406 N ASP A 28 -10.590 1.999 -20.702 1.00 0.00 N ATOM 407 CA ASP A 28 -9.661 2.875 -19.976 1.00 0.00 C ATOM 408 C ASP A 28 -9.631 2.483 -18.496 1.00 0.00 C ATOM 409 O ASP A 28 -9.065 3.204 -17.675 1.00 0.00 O ATOM 410 CB ASP A 28 -10.105 4.323 -20.132 1.00 0.00 C ATOM 411 CG ASP A 28 -9.929 4.758 -21.583 1.00 0.00 C ATOM 412 OD1 ASP A 28 -9.226 4.070 -22.306 1.00 0.00 O ATOM 413 OD2 ASP A 28 -10.504 5.768 -21.952 1.00 0.00 O ATOM 0 H ASP A 28 -11.567 2.290 -20.661 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.657 2.766 -20.386 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.148 4.428 -19.834 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.519 4.966 -19.475 1.00 0.00 H new ATOM 418 N GLN A 29 -10.207 1.341 -18.164 1.00 0.00 N ATOM 419 CA GLN A 29 -10.206 0.865 -16.778 1.00 0.00 C ATOM 420 C GLN A 29 -9.136 -0.194 -16.601 1.00 0.00 C ATOM 421 O GLN A 29 -9.089 -0.875 -15.581 1.00 0.00 O ATOM 422 CB GLN A 29 -11.568 0.298 -16.399 1.00 0.00 C ATOM 423 CG GLN A 29 -12.659 1.314 -16.734 1.00 0.00 C ATOM 424 CD GLN A 29 -12.894 1.343 -18.239 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.908 2.487 -18.867 1.00 0.00 O flip ATOM 426 NE2 GLN A 29 -13.060 0.295 -18.863 1.00 0.00 N flip ATOM 0 H GLN A 29 -10.680 0.725 -18.825 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.992 1.709 -16.122 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.747 -0.633 -16.936 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.591 0.062 -15.335 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.583 1.053 -16.218 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.367 2.304 -16.383 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.049 -0.599 -18.371 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.209 0.320 -19.872 1.00 0.00 H new ATOM 435 N VAL A 30 -8.298 -0.352 -17.620 1.00 0.00 N ATOM 436 CA VAL A 30 -7.256 -1.363 -17.571 1.00 0.00 C ATOM 437 C VAL A 30 -6.569 -1.387 -16.223 1.00 0.00 C ATOM 438 O VAL A 30 -6.418 -2.452 -15.622 1.00 0.00 O ATOM 439 CB VAL A 30 -6.196 -1.110 -18.647 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.332 -2.363 -18.833 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.877 -0.735 -19.963 1.00 0.00 C ATOM 0 H VAL A 30 -8.321 0.200 -18.477 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.743 -2.322 -17.746 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.554 -0.286 -18.334 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.580 -2.176 -19.600 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.838 -2.607 -17.893 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.963 -3.198 -19.139 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.120 -0.556 -20.726 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.527 -1.550 -20.281 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.470 0.168 -19.821 1.00 0.00 H new ATOM 451 N ALA A 31 -6.111 -0.227 -15.746 1.00 0.00 N ATOM 452 CA ALA A 31 -5.404 -0.167 -14.490 1.00 0.00 C ATOM 453 C ALA A 31 -6.290 -0.505 -13.304 1.00 0.00 C ATOM 454 O ALA A 31 -5.866 -1.207 -12.380 1.00 0.00 O ATOM 455 CB ALA A 31 -4.686 1.172 -14.296 1.00 0.00 C ATOM 0 H ALA A 31 -6.222 0.671 -16.216 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.637 -0.940 -14.537 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.168 1.171 -13.337 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.963 1.317 -15.099 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.415 1.982 -14.314 1.00 0.00 H new ATOM 461 N ALA A 32 -7.537 -0.012 -13.331 1.00 0.00 N ATOM 462 CA ALA A 32 -8.490 -0.273 -12.262 1.00 0.00 C ATOM 463 C ALA A 32 -8.816 -1.764 -12.220 1.00 0.00 C ATOM 464 O ALA A 32 -8.931 -2.379 -11.161 1.00 0.00 O ATOM 465 CB ALA A 32 -9.792 0.494 -12.537 1.00 0.00 C ATOM 0 H ALA A 32 -7.902 0.569 -14.086 1.00 0.00 H new ATOM 0 HA ALA A 32 -8.055 0.046 -11.315 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.505 0.298 -11.737 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.582 1.563 -12.583 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.214 0.166 -13.487 1.00 0.00 H new ATOM 471 N CYS A 33 -8.976 -2.305 -13.419 1.00 0.00 N ATOM 472 CA CYS A 33 -9.306 -3.710 -13.568 1.00 0.00 C ATOM 473 C CYS A 33 -8.149 -4.587 -13.105 1.00 0.00 C ATOM 474 O CYS A 33 -8.335 -5.679 -12.557 1.00 0.00 O ATOM 475 CB CYS A 33 -9.658 -4.014 -15.024 1.00 0.00 C ATOM 476 SG CYS A 33 -10.314 -5.696 -15.192 1.00 0.00 S ATOM 0 H CYS A 33 -8.883 -1.794 -14.297 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.171 -3.932 -12.943 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.394 -3.295 -15.382 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.772 -3.901 -15.648 1.00 0.00 H new ATOM 481 N GLU A 34 -6.926 -4.088 -13.335 1.00 0.00 N ATOM 482 CA GLU A 34 -5.719 -4.801 -12.960 1.00 0.00 C ATOM 483 C GLU A 34 -5.392 -4.601 -11.491 1.00 0.00 C ATOM 484 O GLU A 34 -4.553 -5.319 -10.942 1.00 0.00 O ATOM 485 CB GLU A 34 -4.548 -4.316 -13.827 1.00 0.00 C ATOM 486 CG GLU A 34 -4.604 -4.957 -15.216 1.00 0.00 C ATOM 487 CD GLU A 34 -3.518 -4.372 -16.105 1.00 0.00 C ATOM 488 OE1 GLU A 34 -2.761 -3.552 -15.614 1.00 0.00 O ATOM 489 OE2 GLU A 34 -3.458 -4.752 -17.262 1.00 0.00 O ATOM 0 H GLU A 34 -6.757 -3.187 -13.782 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.885 -5.866 -13.124 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.582 -3.231 -13.920 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.603 -4.565 -13.344 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.475 -6.036 -15.133 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.583 -4.787 -15.664 1.00 0.00 H new ATOM 496 N ALA A 35 -5.985 -3.600 -10.845 1.00 0.00 N ATOM 497 CA ALA A 35 -5.696 -3.251 -9.467 1.00 0.00 C ATOM 498 C ALA A 35 -5.671 -4.433 -8.531 1.00 0.00 C ATOM 499 O ALA A 35 -4.689 -4.662 -7.830 1.00 0.00 O ATOM 500 CB ALA A 35 -6.815 -2.333 -8.947 1.00 0.00 C ATOM 0 H ALA A 35 -6.690 -3.002 -11.276 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.709 -2.788 -9.477 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.611 -2.062 -7.911 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.858 -1.430 -9.557 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.770 -2.855 -9.004 1.00 0.00 H new ATOM 506 N GLU A 36 -6.779 -5.145 -8.494 1.00 0.00 N ATOM 507 CA GLU A 36 -6.899 -6.271 -7.576 1.00 0.00 C ATOM 508 C GLU A 36 -6.723 -7.608 -8.262 1.00 0.00 C ATOM 509 O GLU A 36 -7.457 -8.547 -7.992 1.00 0.00 O ATOM 510 CB GLU A 36 -8.250 -6.218 -6.851 1.00 0.00 C ATOM 511 CG GLU A 36 -8.302 -4.980 -5.947 1.00 0.00 C ATOM 512 CD GLU A 36 -9.647 -4.907 -5.229 1.00 0.00 C ATOM 513 OE1 GLU A 36 -10.400 -5.859 -5.320 1.00 0.00 O ATOM 514 OE2 GLU A 36 -9.905 -3.894 -4.600 1.00 0.00 O ATOM 0 H GLU A 36 -7.599 -4.973 -9.076 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.090 -6.180 -6.851 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.062 -6.185 -7.577 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.391 -7.121 -6.257 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.494 -5.020 -5.217 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.150 -4.080 -6.542 1.00 0.00 H new ATOM 521 N CYS A 37 -5.763 -7.687 -9.180 1.00 0.00 N ATOM 522 CA CYS A 37 -5.545 -8.919 -9.916 1.00 0.00 C ATOM 523 C CYS A 37 -6.853 -9.366 -10.559 1.00 0.00 C ATOM 524 O CYS A 37 -7.173 -10.555 -10.589 1.00 0.00 O ATOM 525 CB CYS A 37 -4.988 -10.013 -8.992 1.00 0.00 C ATOM 526 SG CYS A 37 -3.407 -10.605 -9.599 1.00 0.00 S ATOM 0 H CYS A 37 -5.135 -6.922 -9.426 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.808 -8.740 -10.699 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.872 -9.620 -7.982 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.694 -10.841 -8.932 1.00 0.00 H new ATOM 531 N PHE A 38 -7.590 -8.423 -11.121 1.00 0.00 N ATOM 532 CA PHE A 38 -8.831 -8.733 -11.795 1.00 0.00 C ATOM 533 C PHE A 38 -9.904 -9.130 -10.795 1.00 0.00 C ATOM 534 O PHE A 38 -11.011 -9.507 -11.178 1.00 0.00 O ATOM 535 CB PHE A 38 -8.623 -9.821 -12.883 1.00 0.00 C ATOM 536 CG PHE A 38 -7.145 -9.926 -13.232 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.455 -11.145 -13.059 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.457 -8.809 -13.702 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.091 -11.233 -13.365 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.093 -8.905 -14.004 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.413 -10.111 -13.838 1.00 0.00 C ATOM 0 H PHE A 38 -7.345 -7.433 -11.121 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.175 -7.833 -12.305 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.990 -10.782 -12.524 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.200 -9.572 -13.774 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.981 -12.013 -12.689 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.975 -7.871 -13.833 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.566 -12.168 -13.235 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.563 -8.037 -14.369 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.361 -10.176 -14.076 1.00 0.00 H new ATOM 551 N ARG A 39 -9.589 -9.014 -9.502 1.00 0.00 N ATOM 552 CA ARG A 39 -10.533 -9.321 -8.430 1.00 0.00 C ATOM 553 C ARG A 39 -11.217 -8.016 -8.001 1.00 0.00 C ATOM 554 O ARG A 39 -10.897 -7.434 -6.970 1.00 0.00 O ATOM 555 CB ARG A 39 -9.809 -9.952 -7.237 1.00 0.00 C ATOM 556 CG ARG A 39 -8.860 -11.064 -7.717 1.00 0.00 C ATOM 557 CD ARG A 39 -9.670 -12.253 -8.231 1.00 0.00 C ATOM 558 NE ARG A 39 -10.698 -12.603 -7.263 1.00 0.00 N ATOM 559 CZ ARG A 39 -11.599 -13.536 -7.521 1.00 0.00 C ATOM 560 NH1 ARG A 39 -12.519 -13.807 -6.638 1.00 0.00 N ATOM 561 NH2 ARG A 39 -11.566 -14.179 -8.654 1.00 0.00 N ATOM 0 H ARG A 39 -8.675 -8.705 -9.172 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.274 -10.035 -8.788 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.245 -9.189 -6.700 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.537 -10.362 -6.537 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -8.212 -10.685 -8.508 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.213 -11.380 -6.899 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.128 -12.006 -9.189 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.013 -13.106 -8.402 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.724 -12.118 -6.366 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.542 -13.300 -5.753 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -13.216 -14.526 -6.832 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.845 -13.963 -9.342 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.261 -14.899 -8.852 1.00 0.00 H new ATOM 575 N ASN A 40 -12.157 -7.585 -8.824 1.00 0.00 N ATOM 576 CA ASN A 40 -12.881 -6.340 -8.541 1.00 0.00 C ATOM 577 C ASN A 40 -14.172 -6.307 -9.323 1.00 0.00 C ATOM 578 O ASN A 40 -14.412 -7.149 -10.193 1.00 0.00 O ATOM 579 CB ASN A 40 -11.980 -5.156 -8.897 1.00 0.00 C ATOM 580 CG ASN A 40 -11.469 -5.288 -10.323 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.168 -5.804 -11.190 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.278 -4.849 -10.617 1.00 0.00 N ATOM 0 H ASN A 40 -12.439 -8.062 -9.680 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.136 -6.281 -7.483 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.534 -4.224 -8.787 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.139 -5.110 -8.205 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.924 -4.934 -11.570 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.700 -4.421 -9.894 1.00 0.00 H new ATOM 589 N ASP A 41 -15.035 -5.342 -8.987 1.00 0.00 N ATOM 590 CA ASP A 41 -16.320 -5.250 -9.652 1.00 0.00 C ATOM 591 C ASP A 41 -16.131 -4.812 -11.090 1.00 0.00 C ATOM 592 O ASP A 41 -16.903 -5.235 -11.953 1.00 0.00 O ATOM 593 CB ASP A 41 -17.238 -4.271 -8.910 1.00 0.00 C ATOM 594 CG ASP A 41 -17.322 -4.634 -7.430 1.00 0.00 C ATOM 595 OD1 ASP A 41 -17.255 -5.811 -7.124 1.00 0.00 O ATOM 596 OD2 ASP A 41 -17.449 -3.725 -6.623 1.00 0.00 O ATOM 0 H ASP A 41 -14.865 -4.633 -8.274 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.790 -6.234 -9.644 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -16.860 -3.254 -9.020 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -18.234 -4.291 -9.352 1.00 0.00 H new ATOM 601 N VAL A 42 -15.116 -4.009 -11.394 1.00 0.00 N ATOM 602 CA VAL A 42 -14.856 -3.591 -12.757 1.00 0.00 C ATOM 603 C VAL A 42 -14.550 -4.814 -13.610 1.00 0.00 C ATOM 604 O VAL A 42 -15.070 -4.954 -14.714 1.00 0.00 O ATOM 605 CB VAL A 42 -13.691 -2.597 -12.807 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.192 -2.444 -14.241 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.143 -1.235 -12.291 1.00 0.00 C ATOM 0 H VAL A 42 -14.460 -3.636 -10.707 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.740 -3.090 -13.150 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.885 -2.978 -12.179 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.364 -1.735 -14.265 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.853 -3.411 -14.613 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -14.002 -2.077 -14.871 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.308 -0.536 -12.331 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.958 -0.863 -12.912 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.487 -1.332 -11.261 1.00 0.00 H new ATOM 617 N TYR A 43 -13.727 -5.716 -13.085 1.00 0.00 N ATOM 618 CA TYR A 43 -13.390 -6.938 -13.793 1.00 0.00 C ATOM 619 C TYR A 43 -14.674 -7.676 -14.123 1.00 0.00 C ATOM 620 O TYR A 43 -14.869 -8.105 -15.256 1.00 0.00 O ATOM 621 CB TYR A 43 -12.499 -7.827 -12.909 1.00 0.00 C ATOM 622 CG TYR A 43 -12.402 -9.221 -13.496 1.00 0.00 C ATOM 623 CD1 TYR A 43 -13.106 -10.280 -12.900 1.00 0.00 C ATOM 624 CD2 TYR A 43 -11.624 -9.455 -14.634 1.00 0.00 C ATOM 625 CE1 TYR A 43 -13.027 -11.567 -13.443 1.00 0.00 C ATOM 626 CE2 TYR A 43 -11.546 -10.745 -15.174 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.247 -11.800 -14.579 1.00 0.00 C ATOM 628 OH TYR A 43 -12.171 -13.067 -15.117 1.00 0.00 O ATOM 0 H TYR A 43 -13.283 -5.620 -12.172 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.849 -6.697 -14.708 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.504 -7.389 -12.827 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.910 -7.877 -11.901 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -13.709 -10.101 -12.022 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -11.084 -8.642 -15.096 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -13.569 -12.381 -12.984 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -10.943 -10.926 -16.052 1.00 0.00 H new ATOM 0 HH TYR A 43 -13.064 -13.472 -15.129 1.00 0.00 H new ATOM 638 N THR A 44 -15.548 -7.829 -13.137 1.00 0.00 N ATOM 639 CA THR A 44 -16.793 -8.528 -13.374 1.00 0.00 C ATOM 640 C THR A 44 -17.594 -7.859 -14.492 1.00 0.00 C ATOM 641 O THR A 44 -18.008 -8.495 -15.448 1.00 0.00 O ATOM 642 CB THR A 44 -17.618 -8.627 -12.092 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.934 -9.460 -11.164 1.00 0.00 O ATOM 644 CG2 THR A 44 -18.988 -9.224 -12.406 1.00 0.00 C ATOM 0 H THR A 44 -15.418 -7.485 -12.186 1.00 0.00 H new ATOM 0 HA THR A 44 -16.552 -9.541 -13.696 1.00 0.00 H new ATOM 0 HB THR A 44 -17.753 -7.633 -11.665 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.457 -9.527 -10.338 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.574 -9.293 -11.489 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.508 -8.586 -13.121 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.862 -10.219 -12.832 1.00 0.00 H new ATOM 652 N ALA A 45 -17.765 -6.545 -14.377 1.00 0.00 N ATOM 653 CA ALA A 45 -18.469 -5.705 -15.343 1.00 0.00 C ATOM 654 C ALA A 45 -17.847 -5.844 -16.730 1.00 0.00 C ATOM 655 O ALA A 45 -18.548 -5.998 -17.728 1.00 0.00 O ATOM 656 CB ALA A 45 -18.284 -4.286 -14.821 1.00 0.00 C ATOM 0 H ALA A 45 -17.405 -6.017 -13.582 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.519 -5.981 -15.442 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.784 -3.584 -15.489 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.715 -4.206 -13.823 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.221 -4.050 -14.777 1.00 0.00 H new ATOM 662 N CYS A 46 -16.510 -5.791 -16.772 1.00 0.00 N ATOM 663 CA CYS A 46 -15.801 -5.914 -18.038 1.00 0.00 C ATOM 664 C CYS A 46 -15.930 -7.334 -18.581 1.00 0.00 C ATOM 665 O CYS A 46 -16.152 -7.551 -19.778 1.00 0.00 O ATOM 666 CB CYS A 46 -14.329 -5.511 -17.874 1.00 0.00 C ATOM 667 SG CYS A 46 -14.232 -3.900 -17.055 1.00 0.00 S ATOM 0 H CYS A 46 -15.912 -5.666 -15.956 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.252 -5.234 -18.761 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.799 -6.261 -17.288 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.843 -5.465 -18.848 1.00 0.00 H new ATOM 672 N HIS A 47 -15.774 -8.307 -17.683 1.00 0.00 N ATOM 673 CA HIS A 47 -15.852 -9.708 -18.070 1.00 0.00 C ATOM 674 C HIS A 47 -17.262 -10.060 -18.516 1.00 0.00 C ATOM 675 O HIS A 47 -17.450 -10.760 -19.510 1.00 0.00 O ATOM 676 CB HIS A 47 -15.446 -10.600 -16.896 1.00 0.00 C ATOM 677 CG HIS A 47 -15.328 -12.022 -17.363 1.00 0.00 C ATOM 678 ND1 HIS A 47 -16.421 -12.741 -17.821 1.00 0.00 N ATOM 679 CD2 HIS A 47 -14.256 -12.873 -17.449 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.985 -13.968 -18.159 1.00 0.00 C ATOM 681 NE2 HIS A 47 -14.673 -14.102 -17.952 1.00 0.00 N ATOM 0 H HIS A 47 -15.594 -8.149 -16.691 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.168 -9.874 -18.902 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.496 -10.263 -16.481 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.186 -10.528 -16.099 1.00 0.00 H new ATOM 0 HD1 HIS A 47 -17.381 -12.402 -17.889 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -13.242 -12.627 -17.169 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -16.619 -14.750 -18.550 1.00 0.00 H new ATOM 689 N GLU A 48 -18.255 -9.574 -17.783 1.00 0.00 N ATOM 690 CA GLU A 48 -19.644 -9.841 -18.110 1.00 0.00 C ATOM 691 C GLU A 48 -20.039 -9.137 -19.397 1.00 0.00 C ATOM 692 O GLU A 48 -20.961 -9.560 -20.094 1.00 0.00 O ATOM 693 CB GLU A 48 -20.550 -9.397 -16.960 1.00 0.00 C ATOM 694 CG GLU A 48 -20.181 -10.170 -15.676 1.00 0.00 C ATOM 695 CD GLU A 48 -20.926 -11.501 -15.617 1.00 0.00 C ATOM 696 OE1 GLU A 48 -20.279 -12.507 -15.376 1.00 0.00 O ATOM 697 OE2 GLU A 48 -22.129 -11.493 -15.811 1.00 0.00 O ATOM 0 H GLU A 48 -18.121 -8.992 -16.956 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.764 -10.914 -18.259 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.443 -8.325 -16.794 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.594 -9.577 -17.217 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.106 -10.347 -15.648 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.428 -9.570 -14.800 1.00 0.00 H new ATOM 704 N ALA A 49 -19.352 -8.033 -19.692 1.00 0.00 N ATOM 705 CA ALA A 49 -19.648 -7.242 -20.874 1.00 0.00 C ATOM 706 C ALA A 49 -19.080 -7.902 -22.113 1.00 0.00 C ATOM 707 O ALA A 49 -19.563 -7.674 -23.224 1.00 0.00 O ATOM 708 CB ALA A 49 -19.050 -5.841 -20.728 1.00 0.00 C ATOM 0 H ALA A 49 -18.586 -7.670 -19.124 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.731 -7.170 -20.976 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.276 -5.254 -21.618 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.478 -5.352 -19.853 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -17.969 -5.917 -20.609 1.00 0.00 H new ATOM 714 N GLN A 50 -18.058 -8.744 -21.924 1.00 0.00 N ATOM 715 CA GLN A 50 -17.454 -9.449 -23.056 1.00 0.00 C ATOM 716 C GLN A 50 -18.138 -10.800 -23.247 1.00 0.00 C ATOM 717 O GLN A 50 -18.298 -11.572 -22.300 1.00 0.00 O ATOM 718 CB GLN A 50 -15.953 -9.624 -22.833 1.00 0.00 C ATOM 719 CG GLN A 50 -15.262 -8.264 -22.894 1.00 0.00 C ATOM 720 CD GLN A 50 -13.776 -8.429 -22.603 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.298 -9.552 -22.436 1.00 0.00 O ATOM 722 NE2 GLN A 50 -13.013 -7.375 -22.531 1.00 0.00 N ATOM 0 H GLN A 50 -17.640 -8.950 -21.017 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.593 -8.858 -23.961 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.771 -10.092 -21.865 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.538 -10.288 -23.591 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.402 -7.818 -23.879 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.711 -7.584 -22.170 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.412 -6.446 -22.670 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.017 -7.479 -22.336 1.00 0.00 H new ATOM 731 N LYS A 51 -18.515 -11.086 -24.491 1.00 0.00 N ATOM 732 CA LYS A 51 -19.159 -12.353 -24.820 1.00 0.00 C ATOM 733 C LYS A 51 -18.174 -13.505 -24.645 1.00 0.00 C ATOM 734 O LYS A 51 -17.196 -13.319 -23.940 1.00 0.00 O ATOM 735 CB LYS A 51 -19.665 -12.323 -26.265 1.00 0.00 C ATOM 736 CG LYS A 51 -20.424 -13.617 -26.569 1.00 0.00 C ATOM 737 CD LYS A 51 -21.001 -13.557 -27.986 1.00 0.00 C ATOM 738 CE LYS A 51 -21.775 -14.844 -28.278 1.00 0.00 C ATOM 739 NZ LYS A 51 -22.371 -14.767 -29.641 1.00 0.00 N ATOM 0 H LYS A 51 -18.386 -10.459 -25.285 1.00 0.00 H new ATOM 0 HA LYS A 51 -20.003 -12.501 -24.147 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -20.317 -11.463 -26.415 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -18.827 -12.211 -26.953 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -19.756 -14.473 -26.474 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -21.227 -13.758 -25.845 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -21.659 -12.694 -28.086 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -20.198 -13.431 -28.712 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -21.110 -15.705 -28.209 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -22.559 -14.986 -27.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -22.897 -15.642 -29.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -23.018 -13.955 -29.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -21.614 -14.651 -30.345 1.00 0.00 H new