USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0105 X(o=-0.011,f=-0.27) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.171) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -20.502 3.610 -10.813 1.00 0.00 N ATOM 2 CA LYS A 1 -21.006 2.303 -10.320 1.00 0.00 C ATOM 3 C LYS A 1 -20.017 1.181 -10.621 1.00 0.00 C ATOM 4 O LYS A 1 -20.043 0.590 -11.701 1.00 0.00 O ATOM 5 CB LYS A 1 -22.353 2.016 -10.988 1.00 0.00 C ATOM 6 CG LYS A 1 -23.456 1.657 -10.005 1.00 0.00 C ATOM 7 CD LYS A 1 -24.546 2.717 -9.973 1.00 0.00 C ATOM 8 CE LYS A 1 -24.163 3.888 -9.079 1.00 0.00 C ATOM 9 NZ LYS A 1 -24.147 5.175 -9.827 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.195 4.354 -10.594 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.598 3.831 -10.348 1.00 0.00 H new ATOM 0 H3 LYS A 1 -20.359 3.561 -11.842 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.127 2.351 -9.238 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.659 2.892 -11.561 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -22.230 1.198 -11.698 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.891 0.696 -10.280 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -23.032 1.541 -9.008 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -24.734 3.077 -10.985 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -25.475 2.274 -9.615 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.868 3.958 -8.251 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -23.179 3.708 -8.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -23.882 5.947 -9.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -23.456 5.117 -10.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.092 5.360 -10.219 1.00 0.00 H new ATOM 25 N ARG A 2 -19.144 0.892 -9.661 1.00 0.00 N ATOM 26 CA ARG A 2 -18.146 -0.158 -9.824 1.00 0.00 C ATOM 27 C ARG A 2 -17.979 -0.958 -8.536 1.00 0.00 C ATOM 28 O ARG A 2 -18.442 -0.545 -7.472 1.00 0.00 O ATOM 29 CB ARG A 2 -16.805 0.445 -10.241 1.00 0.00 C ATOM 30 CG ARG A 2 -16.791 0.974 -11.666 1.00 0.00 C ATOM 31 CD ARG A 2 -15.411 1.479 -12.059 1.00 0.00 C ATOM 32 NE ARG A 2 -15.293 2.926 -11.900 1.00 0.00 N ATOM 33 CZ ARG A 2 -15.768 3.811 -12.774 1.00 0.00 C ATOM 34 NH1 ARG A 2 -16.395 3.400 -13.870 1.00 0.00 N ATOM 35 NH2 ARG A 2 -15.618 5.110 -12.551 1.00 0.00 N ATOM 0 H ARG A 2 -19.108 1.371 -8.761 1.00 0.00 H new ATOM 0 HA ARG A 2 -18.492 -0.834 -10.606 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -16.554 1.257 -9.559 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -16.028 -0.312 -10.136 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -17.100 0.185 -12.351 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -17.516 1.782 -11.763 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -14.656 0.984 -11.448 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -15.208 1.210 -13.096 1.00 0.00 H new ATOM 0 HE ARG A 2 -14.818 3.280 -11.070 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -16.515 2.402 -14.045 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -16.757 4.082 -14.536 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -15.139 5.431 -11.710 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -15.982 5.788 -13.221 1.00 0.00 H new ATOM 49 N PHE A 3 -17.315 -2.104 -8.639 1.00 0.00 N ATOM 50 CA PHE A 3 -17.085 -2.962 -7.484 1.00 0.00 C ATOM 51 C PHE A 3 -15.601 -3.286 -7.335 1.00 0.00 C ATOM 52 O PHE A 3 -15.018 -3.975 -8.170 1.00 0.00 O ATOM 53 CB PHE A 3 -17.893 -4.257 -7.615 1.00 0.00 C ATOM 54 CG PHE A 3 -18.906 -4.446 -6.524 1.00 0.00 C ATOM 55 CD1 PHE A 3 -20.162 -3.867 -6.618 1.00 0.00 C ATOM 56 CD2 PHE A 3 -18.603 -5.201 -5.402 1.00 0.00 C ATOM 57 CE1 PHE A 3 -21.096 -4.040 -5.615 1.00 0.00 C ATOM 58 CE2 PHE A 3 -19.533 -5.377 -4.395 1.00 0.00 C ATOM 59 CZ PHE A 3 -20.783 -4.795 -4.502 1.00 0.00 C ATOM 0 H PHE A 3 -16.926 -2.460 -9.512 1.00 0.00 H new ATOM 0 HA PHE A 3 -17.413 -2.427 -6.593 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -18.404 -4.261 -8.578 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -17.208 -5.105 -7.614 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.413 -3.274 -7.485 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -17.628 -5.657 -5.314 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -22.071 -3.585 -5.701 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -19.284 -5.968 -3.526 1.00 0.00 H new ATOM 0 HZ PHE A 3 -21.512 -4.931 -3.717 1.00 0.00 H new ATOM 69 N TRP A 4 -14.995 -2.778 -6.266 1.00 0.00 N ATOM 70 CA TRP A 4 -13.578 -3.011 -6.009 1.00 0.00 C ATOM 71 C TRP A 4 -13.296 -3.047 -4.508 1.00 0.00 C ATOM 72 O TRP A 4 -12.721 -2.112 -3.954 1.00 0.00 O ATOM 73 CB TRP A 4 -12.733 -1.921 -6.675 1.00 0.00 C ATOM 74 CG TRP A 4 -11.362 -2.367 -7.046 1.00 0.00 C ATOM 75 CD1 TRP A 4 -10.845 -3.592 -6.830 1.00 0.00 C ATOM 76 CD2 TRP A 4 -10.339 -1.600 -7.692 1.00 0.00 C ATOM 77 NE1 TRP A 4 -9.556 -3.658 -7.298 1.00 0.00 N ATOM 78 CE2 TRP A 4 -9.220 -2.442 -7.835 1.00 0.00 C ATOM 79 CE3 TRP A 4 -10.260 -0.287 -8.166 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -8.037 -2.015 -8.429 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -9.084 0.137 -8.756 1.00 0.00 C ATOM 82 CH2 TRP A 4 -7.987 -0.725 -8.884 1.00 0.00 C ATOM 0 H TRP A 4 -15.462 -2.203 -5.565 1.00 0.00 H new ATOM 0 HA TRP A 4 -13.310 -3.979 -6.433 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -13.247 -1.573 -7.571 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -12.658 -1.069 -5.999 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -11.371 -4.407 -6.355 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.949 -4.476 -7.254 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -11.102 0.383 -8.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.189 -2.677 -8.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -9.010 1.150 -9.124 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -7.083 -0.364 -9.352 1.00 0.00 H new ATOM 93 N PRO A 5 -13.705 -4.134 -3.828 1.00 0.00 N ATOM 94 CA PRO A 5 -13.501 -4.292 -2.383 1.00 0.00 C ATOM 95 C PRO A 5 -12.026 -4.437 -2.015 1.00 0.00 C ATOM 96 O PRO A 5 -11.606 -5.465 -1.479 1.00 0.00 O ATOM 97 CB PRO A 5 -14.268 -5.581 -2.041 1.00 0.00 C ATOM 98 CG PRO A 5 -15.136 -5.853 -3.225 1.00 0.00 C ATOM 99 CD PRO A 5 -14.405 -5.287 -4.408 1.00 0.00 C ATOM 0 HA PRO A 5 -13.849 -3.419 -1.831 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.583 -6.409 -1.858 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.864 -5.455 -1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -15.307 -6.923 -3.347 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -16.113 -5.385 -3.109 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -13.711 -6.008 -4.839 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.089 -4.989 -5.203 1.00 0.00 H new ATOM 107 N LEU A 6 -11.243 -3.402 -2.302 1.00 0.00 N ATOM 108 CA LEU A 6 -9.816 -3.416 -1.998 1.00 0.00 C ATOM 109 C LEU A 6 -9.230 -2.010 -2.087 1.00 0.00 C ATOM 110 O LEU A 6 -8.060 -1.835 -2.426 1.00 0.00 O ATOM 111 CB LEU A 6 -9.081 -4.349 -2.958 1.00 0.00 C ATOM 112 CG LEU A 6 -7.753 -4.903 -2.434 1.00 0.00 C ATOM 113 CD1 LEU A 6 -7.922 -6.341 -1.963 1.00 0.00 C ATOM 114 CD2 LEU A 6 -6.676 -4.816 -3.505 1.00 0.00 C ATOM 0 H LEU A 6 -11.572 -2.544 -2.744 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.688 -3.780 -0.979 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.736 -5.186 -3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.892 -3.813 -3.888 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.441 -4.297 -1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.968 -6.718 -1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.660 -6.377 -1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.259 -6.959 -2.795 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.740 -5.214 -3.113 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.981 -5.396 -4.376 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.534 -3.775 -3.794 1.00 0.00 H new ATOM 126 N VAL A 7 -10.052 -1.010 -1.780 1.00 0.00 N ATOM 127 CA VAL A 7 -9.617 0.380 -1.826 1.00 0.00 C ATOM 128 C VAL A 7 -8.838 0.775 -0.572 1.00 0.00 C ATOM 129 O VAL A 7 -7.771 1.381 -0.667 1.00 0.00 O ATOM 130 CB VAL A 7 -10.812 1.339 -1.997 1.00 0.00 C ATOM 131 CG1 VAL A 7 -10.325 2.754 -2.274 1.00 0.00 C ATOM 132 CG2 VAL A 7 -11.729 0.857 -3.110 1.00 0.00 C ATOM 0 H VAL A 7 -11.023 -1.138 -1.497 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.959 0.466 -2.691 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.381 1.350 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.182 3.417 -2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.712 3.098 -1.441 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.731 2.762 -3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.566 1.547 -3.216 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.173 0.815 -4.047 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.106 -0.136 -2.867 1.00 0.00 H new ATOM 142 N PRO A 8 -9.356 0.446 0.629 1.00 0.00 N ATOM 143 CA PRO A 8 -8.687 0.785 1.888 1.00 0.00 C ATOM 144 C PRO A 8 -7.508 -0.134 2.193 1.00 0.00 C ATOM 145 O PRO A 8 -6.632 0.210 2.984 1.00 0.00 O ATOM 146 CB PRO A 8 -9.791 0.606 2.927 1.00 0.00 C ATOM 147 CG PRO A 8 -10.682 -0.439 2.356 1.00 0.00 C ATOM 148 CD PRO A 8 -10.626 -0.274 0.859 1.00 0.00 C ATOM 0 HA PRO A 8 -8.258 1.787 1.865 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.383 0.296 3.889 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.331 1.538 3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.350 -1.435 2.650 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.702 -0.322 2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.637 -1.238 0.350 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.480 0.293 0.487 1.00 0.00 H new ATOM 156 N VAL A 9 -7.492 -1.304 1.562 1.00 0.00 N ATOM 157 CA VAL A 9 -6.417 -2.268 1.773 1.00 0.00 C ATOM 158 C VAL A 9 -5.225 -1.965 0.872 1.00 0.00 C ATOM 159 O VAL A 9 -4.085 -2.295 1.205 1.00 0.00 O ATOM 160 CB VAL A 9 -6.885 -3.711 1.505 1.00 0.00 C ATOM 161 CG1 VAL A 9 -5.884 -4.708 2.066 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.269 -3.948 2.091 1.00 0.00 C ATOM 0 H VAL A 9 -8.209 -1.607 0.902 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.120 -2.179 2.818 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.946 -3.856 0.426 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.231 -5.722 1.868 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.915 -4.556 1.591 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.788 -4.561 3.142 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.579 -4.973 1.889 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.241 -3.782 3.168 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.980 -3.258 1.636 1.00 0.00 H new ATOM 172 N ALA A 10 -5.490 -1.338 -0.271 1.00 0.00 N ATOM 173 CA ALA A 10 -4.434 -0.997 -1.217 1.00 0.00 C ATOM 174 C ALA A 10 -3.306 -0.232 -0.535 1.00 0.00 C ATOM 175 O ALA A 10 -2.163 -0.264 -0.984 1.00 0.00 O ATOM 176 CB ALA A 10 -4.996 -0.183 -2.371 1.00 0.00 C ATOM 0 H ALA A 10 -6.426 -1.057 -0.563 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.024 -1.928 -1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.194 0.063 -3.067 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.760 -0.764 -2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.437 0.737 -1.987 1.00 0.00 H new ATOM 182 N ILE A 11 -3.634 0.457 0.556 1.00 0.00 N ATOM 183 CA ILE A 11 -2.638 1.227 1.292 1.00 0.00 C ATOM 184 C ILE A 11 -1.892 0.363 2.302 1.00 0.00 C ATOM 185 O ILE A 11 -1.089 0.864 3.090 1.00 0.00 O ATOM 186 CB ILE A 11 -3.274 2.427 2.020 1.00 0.00 C ATOM 187 CG1 ILE A 11 -4.169 3.220 1.064 1.00 0.00 C ATOM 188 CG2 ILE A 11 -2.194 3.323 2.610 1.00 0.00 C ATOM 189 CD1 ILE A 11 -5.518 3.571 1.650 1.00 0.00 C ATOM 0 H ILE A 11 -4.575 0.497 0.947 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.927 1.598 0.553 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.892 2.050 2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.657 4.138 0.777 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.317 2.640 0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.660 4.166 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.597 2.753 3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.552 3.693 1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.098 4.132 0.917 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.050 2.656 1.911 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.379 4.178 2.545 1.00 0.00 H new ATOM 201 N ASN A 12 -2.150 -0.937 2.265 1.00 0.00 N ATOM 202 CA ASN A 12 -1.491 -1.874 3.164 1.00 0.00 C ATOM 203 C ASN A 12 -0.491 -2.731 2.396 1.00 0.00 C ATOM 204 O ASN A 12 0.500 -3.200 2.953 1.00 0.00 O ATOM 205 CB ASN A 12 -2.522 -2.766 3.858 1.00 0.00 C ATOM 206 CG ASN A 12 -2.928 -2.231 5.219 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.079 -1.944 6.063 1.00 0.00 O ATOM 208 ND2 ASN A 12 -4.231 -2.097 5.437 1.00 0.00 N ATOM 0 H ASN A 12 -2.813 -1.368 1.620 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.956 -1.303 3.923 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.406 -2.854 3.227 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.112 -3.769 3.973 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.564 -1.743 6.334 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.899 -2.348 4.708 1.00 0.00 H new ATOM 215 N THR A 13 -0.758 -2.923 1.106 1.00 0.00 N ATOM 216 CA THR A 13 0.115 -3.714 0.252 1.00 0.00 C ATOM 217 C THR A 13 1.017 -2.810 -0.585 1.00 0.00 C ATOM 218 O THR A 13 2.129 -3.195 -0.949 1.00 0.00 O ATOM 219 CB THR A 13 -0.712 -4.618 -0.663 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.654 -5.363 0.087 1.00 0.00 O ATOM 221 CG2 THR A 13 0.127 -5.601 -1.451 1.00 0.00 C ATOM 0 H THR A 13 -1.575 -2.539 0.631 1.00 0.00 H new ATOM 0 HA THR A 13 0.743 -4.335 0.891 1.00 0.00 H new ATOM 0 HB THR A 13 -1.207 -3.945 -1.363 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.174 -5.934 -0.516 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.522 -6.211 -2.079 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.832 -5.056 -2.079 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.676 -6.244 -0.763 1.00 0.00 H new ATOM 229 N VAL A 14 0.536 -1.606 -0.884 1.00 0.00 N ATOM 230 CA VAL A 14 1.307 -0.653 -1.671 1.00 0.00 C ATOM 231 C VAL A 14 2.460 -0.090 -0.853 1.00 0.00 C ATOM 232 O VAL A 14 3.594 -0.001 -1.323 1.00 0.00 O ATOM 233 CB VAL A 14 0.414 0.499 -2.191 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.224 1.586 -1.141 1.00 0.00 C ATOM 235 CG2 VAL A 14 0.992 1.081 -3.471 1.00 0.00 C ATOM 0 H VAL A 14 -0.382 -1.270 -0.593 1.00 0.00 H new ATOM 0 HA VAL A 14 1.711 -1.187 -2.531 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.570 0.083 -2.408 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.409 2.376 -1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.249 1.159 -0.257 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.194 2.002 -0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.353 1.890 -3.824 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.992 1.468 -3.276 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.046 0.303 -4.232 1.00 0.00 H new ATOM 245 N ALA A 15 2.150 0.287 0.379 1.00 0.00 N ATOM 246 CA ALA A 15 3.144 0.843 1.287 1.00 0.00 C ATOM 247 C ALA A 15 4.242 -0.172 1.589 1.00 0.00 C ATOM 248 O ALA A 15 5.399 0.192 1.794 1.00 0.00 O ATOM 249 CB ALA A 15 2.478 1.301 2.577 1.00 0.00 C ATOM 0 H ALA A 15 1.213 0.218 0.775 1.00 0.00 H new ATOM 0 HA ALA A 15 3.605 1.703 0.801 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.231 1.715 3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.734 2.065 2.351 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.992 0.452 3.057 1.00 0.00 H new ATOM 255 N ALA A 16 3.869 -1.447 1.618 1.00 0.00 N ATOM 256 CA ALA A 16 4.818 -2.518 1.896 1.00 0.00 C ATOM 257 C ALA A 16 5.853 -2.652 0.782 1.00 0.00 C ATOM 258 O ALA A 16 6.922 -3.227 0.985 1.00 0.00 O ATOM 259 CB ALA A 16 4.083 -3.834 2.093 1.00 0.00 C ATOM 0 H ALA A 16 2.914 -1.764 1.452 1.00 0.00 H new ATOM 0 HA ALA A 16 5.348 -2.264 2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.803 -4.626 2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.393 -3.743 2.932 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.525 -4.078 1.189 1.00 0.00 H new ATOM 265 N GLY A 17 5.533 -2.119 -0.392 1.00 0.00 N ATOM 266 CA GLY A 17 6.450 -2.197 -1.514 1.00 0.00 C ATOM 267 C GLY A 17 7.253 -0.925 -1.699 1.00 0.00 C ATOM 268 O GLY A 17 8.481 -0.965 -1.782 1.00 0.00 O ATOM 0 H GLY A 17 4.656 -1.635 -0.587 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.132 -3.034 -1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.888 -2.403 -2.425 1.00 0.00 H new ATOM 272 N ILE A 18 6.558 0.206 -1.766 1.00 0.00 N ATOM 273 CA ILE A 18 7.212 1.495 -1.944 1.00 0.00 C ATOM 274 C ILE A 18 7.997 1.895 -0.699 1.00 0.00 C ATOM 275 O ILE A 18 9.040 2.542 -0.793 1.00 0.00 O ATOM 276 CB ILE A 18 6.191 2.603 -2.275 1.00 0.00 C ATOM 277 CG1 ILE A 18 5.300 2.176 -3.441 1.00 0.00 C ATOM 278 CG2 ILE A 18 6.906 3.908 -2.599 1.00 0.00 C ATOM 279 CD1 ILE A 18 4.058 3.027 -3.596 1.00 0.00 C ATOM 0 H ILE A 18 5.541 0.255 -1.700 1.00 0.00 H new ATOM 0 HA ILE A 18 7.901 1.385 -2.781 1.00 0.00 H new ATOM 0 HB ILE A 18 5.561 2.765 -1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.878 2.219 -4.364 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.003 1.137 -3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.170 4.678 -2.830 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.501 4.220 -1.740 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.560 3.761 -3.459 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.473 2.667 -4.443 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.458 2.964 -2.688 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.347 4.064 -3.769 1.00 0.00 H new ATOM 291 N ASN A 19 7.488 1.508 0.465 1.00 0.00 N ATOM 292 CA ASN A 19 8.142 1.830 1.729 1.00 0.00 C ATOM 293 C ASN A 19 8.708 0.576 2.391 1.00 0.00 C ATOM 294 O ASN A 19 8.338 0.232 3.513 1.00 0.00 O ATOM 295 CB ASN A 19 7.156 2.522 2.672 1.00 0.00 C ATOM 296 CG ASN A 19 7.848 3.425 3.676 1.00 0.00 C ATOM 297 OD1 ASN A 19 8.675 4.261 3.307 1.00 0.00 O ATOM 298 ND2 ASN A 19 7.515 3.260 4.950 1.00 0.00 N ATOM 0 H ASN A 19 6.626 0.972 0.560 1.00 0.00 H new ATOM 0 HA ASN A 19 8.970 2.506 1.518 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.450 3.110 2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.578 1.767 3.205 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.949 3.838 5.670 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.825 2.555 5.210 1.00 0.00 H new ATOM 305 N LEU A 20 9.610 -0.102 1.687 1.00 0.00 N ATOM 306 CA LEU A 20 10.230 -1.317 2.206 1.00 0.00 C ATOM 307 C LEU A 20 11.201 -1.909 1.188 1.00 0.00 C ATOM 308 O LEU A 20 12.414 -1.739 1.302 1.00 0.00 O ATOM 309 CB LEU A 20 9.160 -2.348 2.579 1.00 0.00 C ATOM 310 CG LEU A 20 9.099 -2.705 4.067 1.00 0.00 C ATOM 311 CD1 LEU A 20 7.663 -2.962 4.499 1.00 0.00 C ATOM 312 CD2 LEU A 20 9.971 -3.916 4.358 1.00 0.00 C ATOM 0 H LEU A 20 9.928 0.169 0.756 1.00 0.00 H new ATOM 0 HA LEU A 20 10.791 -1.054 3.103 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.186 -1.967 2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.340 -3.259 2.009 1.00 0.00 H new ATOM 0 HG LEU A 20 9.480 -1.860 4.640 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.642 -3.214 5.559 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.065 -2.067 4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.252 -3.790 3.921 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.917 -4.157 5.420 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.619 -4.767 3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.004 -3.694 4.089 1.00 0.00 H new ATOM 324 N TYR A 21 10.659 -2.601 0.188 1.00 0.00 N ATOM 325 CA TYR A 21 11.479 -3.211 -0.852 1.00 0.00 C ATOM 326 C TYR A 21 12.392 -2.176 -1.500 1.00 0.00 C ATOM 327 O TYR A 21 13.571 -2.433 -1.733 1.00 0.00 O ATOM 328 CB TYR A 21 10.595 -3.858 -1.913 1.00 0.00 C ATOM 329 CG TYR A 21 11.197 -5.100 -2.530 1.00 0.00 C ATOM 330 CD1 TYR A 21 12.189 -5.005 -3.498 1.00 0.00 C ATOM 331 CD2 TYR A 21 10.773 -6.366 -2.147 1.00 0.00 C ATOM 332 CE1 TYR A 21 12.742 -6.138 -4.067 1.00 0.00 C ATOM 333 CE2 TYR A 21 11.321 -7.504 -2.711 1.00 0.00 C ATOM 334 CZ TYR A 21 12.305 -7.383 -3.669 1.00 0.00 C ATOM 335 OH TYR A 21 12.851 -8.512 -4.233 1.00 0.00 O ATOM 0 H TYR A 21 9.656 -2.752 0.077 1.00 0.00 H new ATOM 0 HA TYR A 21 12.098 -3.978 -0.387 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.634 -4.114 -1.466 1.00 0.00 H new ATOM 0 HB3 TYR A 21 10.397 -3.131 -2.701 1.00 0.00 H new ATOM 0 HD1 TYR A 21 12.534 -4.031 -3.811 1.00 0.00 H new ATOM 0 HD2 TYR A 21 10.003 -6.464 -1.396 1.00 0.00 H new ATOM 0 HE1 TYR A 21 13.512 -6.048 -4.819 1.00 0.00 H new ATOM 0 HE2 TYR A 21 10.980 -8.481 -2.403 1.00 0.00 H new ATOM 0 HH TYR A 21 12.434 -9.308 -3.842 1.00 0.00 H new ATOM 345 N LYS A 22 11.836 -1.006 -1.788 1.00 0.00 N ATOM 346 CA LYS A 22 12.594 0.068 -2.408 1.00 0.00 C ATOM 347 C LYS A 22 13.353 0.889 -1.364 1.00 0.00 C ATOM 348 O LYS A 22 14.228 1.683 -1.707 1.00 0.00 O ATOM 349 CB LYS A 22 11.663 0.976 -3.211 1.00 0.00 C ATOM 350 CG LYS A 22 12.341 1.652 -4.392 1.00 0.00 C ATOM 351 CD LYS A 22 11.801 3.055 -4.615 1.00 0.00 C ATOM 352 CE LYS A 22 12.393 4.043 -3.625 1.00 0.00 C ATOM 353 NZ LYS A 22 13.809 4.375 -3.948 1.00 0.00 N ATOM 0 H LYS A 22 10.860 -0.778 -1.601 1.00 0.00 H new ATOM 0 HA LYS A 22 13.324 -0.383 -3.080 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.820 0.388 -3.575 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.256 1.741 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.416 1.698 -4.218 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.189 1.055 -5.291 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.028 3.376 -5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.715 3.048 -4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.798 4.956 -3.624 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.339 3.626 -2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.379 4.350 -3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.182 3.681 -4.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.856 5.326 -4.365 1.00 0.00 H new ATOM 367 N ALA A 23 13.010 0.699 -0.091 1.00 0.00 N ATOM 368 CA ALA A 23 13.661 1.430 0.989 1.00 0.00 C ATOM 369 C ALA A 23 14.933 0.731 1.450 1.00 0.00 C ATOM 370 O ALA A 23 15.970 1.366 1.644 1.00 0.00 O ATOM 371 CB ALA A 23 12.701 1.608 2.157 1.00 0.00 C ATOM 0 H ALA A 23 12.288 0.047 0.215 1.00 0.00 H new ATOM 0 HA ALA A 23 13.942 2.411 0.606 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.199 2.155 2.957 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.825 2.166 1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.390 0.630 2.525 1.00 0.00 H new ATOM 377 N ILE A 24 14.845 -0.581 1.631 1.00 0.00 N ATOM 378 CA ILE A 24 15.986 -1.370 2.076 1.00 0.00 C ATOM 379 C ILE A 24 16.863 -1.816 0.914 1.00 0.00 C ATOM 380 O ILE A 24 17.834 -2.547 1.094 1.00 0.00 O ATOM 381 CB ILE A 24 15.532 -2.614 2.855 1.00 0.00 C ATOM 382 CG1 ILE A 24 14.497 -2.233 3.915 1.00 0.00 C ATOM 383 CG2 ILE A 24 16.727 -3.308 3.492 1.00 0.00 C ATOM 384 CD1 ILE A 24 13.868 -3.426 4.603 1.00 0.00 C ATOM 0 H ILE A 24 13.994 -1.121 1.476 1.00 0.00 H new ATOM 0 HA ILE A 24 16.569 -0.719 2.727 1.00 0.00 H new ATOM 0 HB ILE A 24 15.066 -3.310 2.157 1.00 0.00 H new ATOM 0 HG12 ILE A 24 14.973 -1.601 4.665 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.712 -1.638 3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.388 -4.187 4.040 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.428 -3.613 2.715 1.00 0.00 H new ATOM 0 HG23 ILE A 24 17.223 -2.622 4.178 1.00 0.00 H new ATOM 0 HD11 ILE A 24 13.145 -3.080 5.341 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.363 -4.048 3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 24 14.643 -4.010 5.100 1.00 0.00 H new ATOM 396 N ARG A 25 16.505 -1.366 -0.271 1.00 0.00 N ATOM 397 CA ARG A 25 17.239 -1.702 -1.480 1.00 0.00 C ATOM 398 C ARG A 25 17.988 -0.497 -2.032 1.00 0.00 C ATOM 399 O ARG A 25 18.596 -0.557 -3.101 1.00 0.00 O ATOM 400 CB ARG A 25 16.284 -2.242 -2.536 1.00 0.00 C ATOM 401 CG ARG A 25 16.976 -2.930 -3.702 1.00 0.00 C ATOM 402 CD ARG A 25 16.287 -2.624 -5.022 1.00 0.00 C ATOM 403 NE ARG A 25 17.213 -2.077 -6.011 1.00 0.00 N ATOM 404 CZ ARG A 25 17.585 -0.799 -6.053 1.00 0.00 C ATOM 405 NH1 ARG A 25 17.115 0.065 -5.162 1.00 0.00 N ATOM 406 NH2 ARG A 25 18.428 -0.385 -6.989 1.00 0.00 N ATOM 0 H ARG A 25 15.700 -0.759 -0.426 1.00 0.00 H new ATOM 0 HA ARG A 25 17.972 -2.467 -1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.600 -2.948 -2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.680 -1.420 -2.919 1.00 0.00 H new ATOM 0 HG2 ARG A 25 18.016 -2.607 -3.750 1.00 0.00 H new ATOM 0 HG3 ARG A 25 16.984 -4.007 -3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 25 15.835 -3.535 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 25 15.478 -1.914 -4.852 1.00 0.00 H new ATOM 0 HE ARG A 25 17.597 -2.712 -6.711 1.00 0.00 H new ATOM 0 HH11 ARG A 25 16.466 -0.249 -4.441 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.403 1.043 -5.199 1.00 0.00 H new ATOM 0 HH21 ARG A 25 18.791 -1.045 -7.676 1.00 0.00 H new ATOM 0 HH22 ARG A 25 18.713 0.594 -7.022 1.00 0.00 H new ATOM 420 N ARG A 26 17.935 0.590 -1.289 1.00 0.00 N ATOM 421 CA ARG A 26 18.599 1.823 -1.676 1.00 0.00 C ATOM 422 C ARG A 26 19.129 2.562 -0.451 1.00 0.00 C ATOM 423 O ARG A 26 19.047 3.788 -0.367 1.00 0.00 O ATOM 424 CB ARG A 26 17.639 2.723 -2.458 1.00 0.00 C ATOM 425 CG ARG A 26 18.332 3.858 -3.195 1.00 0.00 C ATOM 426 CD ARG A 26 17.346 4.942 -3.600 1.00 0.00 C ATOM 427 NE ARG A 26 16.738 5.591 -2.440 1.00 0.00 N ATOM 428 CZ ARG A 26 16.030 6.715 -2.507 1.00 0.00 C ATOM 429 NH1 ARG A 26 15.835 7.318 -3.673 1.00 0.00 N ATOM 430 NH2 ARG A 26 15.511 7.239 -1.403 1.00 0.00 N ATOM 0 H ARG A 26 17.433 0.646 -0.403 1.00 0.00 H new ATOM 0 HA ARG A 26 19.443 1.567 -2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 26 17.090 2.116 -3.178 1.00 0.00 H new ATOM 0 HB3 ARG A 26 16.906 3.143 -1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 26 19.106 4.288 -2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.830 3.467 -4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 26 17.858 5.689 -4.206 1.00 0.00 H new ATOM 0 HD3 ARG A 26 16.564 4.507 -4.223 1.00 0.00 H new ATOM 0 HE ARG A 26 16.864 5.157 -1.526 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.229 6.920 -4.525 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.291 8.180 -3.717 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.655 6.780 -0.504 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.968 8.101 -1.454 1.00 0.00 H new ATOM 444 N LYS A 27 19.674 1.808 0.497 1.00 0.00 N ATOM 445 CA LYS A 27 20.220 2.385 1.716 1.00 0.00 C ATOM 446 C LYS A 27 21.368 3.337 1.400 1.00 0.00 C ATOM 447 O LYS A 27 21.554 3.666 0.209 1.00 0.00 O ATOM 448 CB LYS A 27 20.703 1.276 2.651 1.00 0.00 C ATOM 449 CG LYS A 27 21.503 0.191 1.949 1.00 0.00 C ATOM 450 CD LYS A 27 22.321 -0.625 2.936 1.00 0.00 C ATOM 451 CE LYS A 27 22.917 -1.859 2.279 1.00 0.00 C ATOM 452 NZ LYS A 27 21.917 -2.953 2.141 1.00 0.00 N ATOM 453 OXT LYS A 27 22.073 3.748 2.346 1.00 0.00 O ATOM 0 H LYS A 27 19.749 0.792 0.443 1.00 0.00 H new ATOM 0 HA LYS A 27 19.430 2.951 2.210 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.317 1.717 3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.840 0.822 3.138 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.826 -0.467 1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.166 0.645 1.213 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.120 -0.008 3.346 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.690 -0.926 3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.304 -1.595 1.295 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.762 -2.212 2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.363 -3.776 1.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.566 -3.223 3.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.122 -2.625 1.556 1.00 0.00 H new TER 467 LYS A 27