USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Set 1.1: A 4 SER OG : rot -179:sc= 0.98 USER MOD Set 1.2: A 9 SER OG : rot 102:sc= 1.23 USER MOD Single : A 5 GLN : amide:sc= -0.871 K(o=-0.87,f=-5.6!) USER MOD Single : A 7 THR OG1 : rot 50:sc= 1.07 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -135:sc= -2.43 (180deg=-4.23!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -174:sc= -1.22 (180deg=-1.42) USER MOD Single : A 23 ASN : amide:sc= -14.5! C(o=-14!,f=-22!) USER MOD Single : A 24 GLN : amide:sc= -0.03 X(o=-0.03,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.46 K(o=-1.5,f=0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -17.275 -4.872 -0.462 1.00 0.00 N ATOM 2 CA PRO A 1 -18.293 -4.075 -1.113 1.00 0.00 C ATOM 3 C PRO A 1 -17.636 -2.947 -1.896 1.00 0.00 C ATOM 4 O PRO A 1 -16.604 -2.422 -1.484 1.00 0.00 O ATOM 5 CB PRO A 1 -19.148 -3.526 0.027 1.00 0.00 C ATOM 6 CG PRO A 1 -18.149 -3.418 1.178 1.00 0.00 C ATOM 7 CD PRO A 1 -17.262 -4.643 0.966 1.00 0.00 C ATOM 0 H2 PRO A 1 -16.361 -4.646 -0.853 1.00 0.00 H new ATOM 0 H3 PRO A 1 -17.443 -5.861 -0.649 1.00 0.00 H new ATOM 0 HA PRO A 1 -18.891 -4.647 -1.822 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -19.583 -2.558 -0.223 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -19.975 -4.194 0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -17.577 -2.491 1.133 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -18.645 -3.440 2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -16.249 -4.464 1.328 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -17.646 -5.507 1.508 1.00 0.00 H new ATOM 15 N PRO A 2 -18.237 -2.577 -3.029 1.00 0.00 N ATOM 16 CA PRO A 2 -17.757 -1.525 -3.900 1.00 0.00 C ATOM 17 C PRO A 2 -17.997 -0.172 -3.247 1.00 0.00 C ATOM 18 O PRO A 2 -19.138 0.269 -3.129 1.00 0.00 O ATOM 19 CB PRO A 2 -18.580 -1.670 -5.178 1.00 0.00 C ATOM 20 CG PRO A 2 -19.902 -2.242 -4.666 1.00 0.00 C ATOM 21 CD PRO A 2 -19.451 -3.173 -3.543 1.00 0.00 C ATOM 0 HA PRO A 2 -16.688 -1.595 -4.102 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -18.721 -0.712 -5.679 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -18.101 -2.337 -5.894 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -20.568 -1.460 -4.301 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -20.440 -2.780 -5.447 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -20.212 -3.252 -2.766 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -19.269 -4.181 -3.915 1.00 0.00 H new ATOM 29 N LEU A 3 -16.917 0.487 -2.821 1.00 0.00 N ATOM 30 CA LEU A 3 -17.014 1.784 -2.181 1.00 0.00 C ATOM 31 C LEU A 3 -15.632 2.253 -1.750 1.00 0.00 C ATOM 32 O LEU A 3 -14.837 1.464 -1.244 1.00 0.00 O ATOM 33 CB LEU A 3 -17.952 1.689 -0.981 1.00 0.00 C ATOM 34 CG LEU A 3 -18.952 2.841 -1.026 1.00 0.00 C ATOM 35 CD1 LEU A 3 -18.199 4.167 -1.081 1.00 0.00 C ATOM 36 CD2 LEU A 3 -19.832 2.703 -2.265 1.00 0.00 C ATOM 0 H LEU A 3 -15.964 0.134 -2.912 1.00 0.00 H new ATOM 0 HA LEU A 3 -17.418 2.511 -2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -18.479 0.735 -0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.379 1.726 -0.054 1.00 0.00 H new ATOM 0 HG LEU A 3 -19.576 2.815 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.913 4.990 -1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.571 4.266 -0.196 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.574 4.194 -1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.546 3.526 -2.297 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.209 2.728 -3.159 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -20.371 1.756 -2.225 1.00 0.00 H new ATOM 48 N SER A 4 -15.348 3.541 -1.950 1.00 0.00 N ATOM 49 CA SER A 4 -14.066 4.107 -1.580 1.00 0.00 C ATOM 50 C SER A 4 -14.194 5.614 -1.416 1.00 0.00 C ATOM 51 O SER A 4 -14.498 6.322 -2.374 1.00 0.00 O ATOM 52 CB SER A 4 -13.032 3.765 -2.649 1.00 0.00 C ATOM 53 OG SER A 4 -12.247 4.903 -2.924 1.00 0.00 O ATOM 0 H SER A 4 -15.997 4.208 -2.368 1.00 0.00 H new ATOM 0 HA SER A 4 -13.740 3.685 -0.629 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.398 2.946 -2.308 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.530 3.426 -3.557 1.00 0.00 H new ATOM 0 HG SER A 4 -11.592 4.688 -3.621 1.00 0.00 H new ATOM 59 N GLN A 5 -13.960 6.106 -0.197 1.00 0.00 N ATOM 60 CA GLN A 5 -14.051 7.524 0.086 1.00 0.00 C ATOM 61 C GLN A 5 -13.084 7.891 1.203 1.00 0.00 C ATOM 62 O GLN A 5 -11.948 8.278 0.941 1.00 0.00 O ATOM 63 CB GLN A 5 -15.484 7.873 0.474 1.00 0.00 C ATOM 64 CG GLN A 5 -16.091 8.789 -0.585 1.00 0.00 C ATOM 65 CD GLN A 5 -16.892 7.989 -1.601 1.00 0.00 C ATOM 66 OE1 GLN A 5 -17.069 6.783 -1.444 1.00 0.00 O ATOM 67 NE2 GLN A 5 -17.376 8.663 -2.646 1.00 0.00 N ATOM 0 H GLN A 5 -13.706 5.533 0.607 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.780 8.094 -0.803 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.078 6.964 0.567 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.499 8.365 1.447 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -16.736 9.527 -0.107 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.299 9.339 -1.093 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -17.202 9.664 -2.732 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -17.920 8.177 -3.359 1.00 0.00 H new ATOM 76 N GLU A 6 -13.539 7.769 2.453 1.00 0.00 N ATOM 77 CA GLU A 6 -12.711 8.087 3.599 1.00 0.00 C ATOM 78 C GLU A 6 -12.623 6.883 4.526 1.00 0.00 C ATOM 79 O GLU A 6 -12.739 7.022 5.741 1.00 0.00 O ATOM 80 CB GLU A 6 -13.299 9.290 4.330 1.00 0.00 C ATOM 81 CG GLU A 6 -14.643 8.907 4.943 1.00 0.00 C ATOM 82 CD GLU A 6 -15.682 9.990 4.694 1.00 0.00 C ATOM 83 OE1 GLU A 6 -15.917 10.290 3.504 1.00 0.00 O ATOM 84 OE2 GLU A 6 -16.223 10.499 5.700 1.00 0.00 O ATOM 0 H GLU A 6 -14.479 7.451 2.688 1.00 0.00 H new ATOM 0 HA GLU A 6 -11.703 8.336 3.266 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.615 9.626 5.109 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.427 10.122 3.638 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.986 7.964 4.517 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.526 8.749 6.015 1.00 0.00 H new ATOM 91 N THR A 7 -12.416 5.697 3.949 1.00 0.00 N ATOM 92 CA THR A 7 -12.312 4.479 4.727 1.00 0.00 C ATOM 93 C THR A 7 -11.875 3.328 3.833 1.00 0.00 C ATOM 94 O THR A 7 -10.681 3.085 3.667 1.00 0.00 O ATOM 95 CB THR A 7 -13.659 4.176 5.378 1.00 0.00 C ATOM 96 OG1 THR A 7 -13.663 4.670 6.699 1.00 0.00 O ATOM 97 CG2 THR A 7 -13.886 2.668 5.398 1.00 0.00 C ATOM 0 H THR A 7 -12.318 5.563 2.943 1.00 0.00 H new ATOM 0 HA THR A 7 -11.564 4.607 5.510 1.00 0.00 H new ATOM 0 HB THR A 7 -14.455 4.655 4.808 1.00 0.00 H new ATOM 0 HG1 THR A 7 -13.362 5.603 6.700 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.848 2.451 5.863 1.00 0.00 H new ATOM 0 HG22 THR A 7 -13.882 2.286 4.377 1.00 0.00 H new ATOM 0 HG23 THR A 7 -13.091 2.188 5.968 1.00 0.00 H new ATOM 105 N PHE A 8 -12.846 2.617 3.255 1.00 0.00 N ATOM 106 CA PHE A 8 -12.556 1.497 2.382 1.00 0.00 C ATOM 107 C PHE A 8 -11.539 1.913 1.329 1.00 0.00 C ATOM 108 O PHE A 8 -10.895 1.065 0.716 1.00 0.00 O ATOM 109 CB PHE A 8 -13.848 1.017 1.727 1.00 0.00 C ATOM 110 CG PHE A 8 -14.965 2.032 1.781 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.686 3.390 1.590 1.00 0.00 C ATOM 112 CD2 PHE A 8 -16.279 1.615 2.025 1.00 0.00 C ATOM 113 CE1 PHE A 8 -15.721 4.332 1.643 1.00 0.00 C ATOM 114 CE2 PHE A 8 -17.314 2.556 2.078 1.00 0.00 C ATOM 115 CZ PHE A 8 -17.035 3.914 1.886 1.00 0.00 C ATOM 0 H PHE A 8 -13.841 2.805 3.382 1.00 0.00 H new ATOM 0 HA PHE A 8 -12.132 0.678 2.963 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.646 0.766 0.686 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -14.176 0.101 2.218 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.672 3.712 1.402 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -16.494 0.567 2.172 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -15.506 5.380 1.497 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.327 2.234 2.267 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.834 4.640 1.925 1.00 0.00 H new ATOM 125 N SER A 9 -11.395 3.224 1.121 1.00 0.00 N ATOM 126 CA SER A 9 -10.457 3.743 0.146 1.00 0.00 C ATOM 127 C SER A 9 -9.045 3.699 0.712 1.00 0.00 C ATOM 128 O SER A 9 -8.073 3.663 -0.039 1.00 0.00 O ATOM 129 CB SER A 9 -10.847 5.172 -0.223 1.00 0.00 C ATOM 130 OG SER A 9 -10.165 5.557 -1.395 1.00 0.00 O ATOM 0 H SER A 9 -11.922 3.940 1.621 1.00 0.00 H new ATOM 0 HA SER A 9 -10.485 3.128 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.924 5.238 -0.378 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.600 5.850 0.594 1.00 0.00 H new ATOM 0 HG SER A 9 -10.774 5.501 -2.161 1.00 0.00 H new ATOM 136 N ASP A 10 -8.933 3.701 2.042 1.00 0.00 N ATOM 137 CA ASP A 10 -7.644 3.661 2.701 1.00 0.00 C ATOM 138 C ASP A 10 -6.963 2.328 2.421 1.00 0.00 C ATOM 139 O ASP A 10 -5.740 2.230 2.479 1.00 0.00 O ATOM 140 CB ASP A 10 -7.833 3.866 4.202 1.00 0.00 C ATOM 141 CG ASP A 10 -6.749 4.771 4.768 1.00 0.00 C ATOM 142 OD1 ASP A 10 -5.567 4.377 4.661 1.00 0.00 O ATOM 143 OD2 ASP A 10 -7.121 5.841 5.297 1.00 0.00 O ATOM 0 H ASP A 10 -9.729 3.730 2.679 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.010 4.459 2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.813 4.303 4.393 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.809 2.902 4.710 1.00 0.00 H new ATOM 148 N LEU A 11 -7.760 1.301 2.116 1.00 0.00 N ATOM 149 CA LEU A 11 -7.232 -0.018 1.829 1.00 0.00 C ATOM 150 C LEU A 11 -6.869 -0.119 0.354 1.00 0.00 C ATOM 151 O LEU A 11 -5.810 0.348 -0.060 1.00 0.00 O ATOM 152 CB LEU A 11 -8.268 -1.073 2.204 1.00 0.00 C ATOM 153 CG LEU A 11 -9.623 -0.403 2.415 1.00 0.00 C ATOM 154 CD1 LEU A 11 -9.416 0.985 3.015 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.342 -0.276 1.075 1.00 0.00 C ATOM 0 H LEU A 11 -8.777 1.367 2.064 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.330 -0.188 2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.340 -1.823 1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.962 -1.592 3.112 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.225 -1.007 3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.383 1.464 3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.902 0.895 3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.814 1.589 2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.310 0.202 1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.741 0.327 0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.490 -1.267 0.646 1.00 0.00 H new ATOM 167 N TRP A 12 -7.751 -0.730 -0.440 1.00 0.00 N ATOM 168 CA TRP A 12 -7.517 -0.884 -1.861 1.00 0.00 C ATOM 169 C TRP A 12 -6.107 -0.426 -2.207 1.00 0.00 C ATOM 170 O TRP A 12 -5.456 -1.010 -3.071 1.00 0.00 O ATOM 171 CB TRP A 12 -8.553 -0.077 -2.637 1.00 0.00 C ATOM 172 CG TRP A 12 -9.890 0.032 -1.977 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.601 1.171 -1.839 1.00 0.00 C ATOM 174 CD2 TRP A 12 -10.695 -1.018 -1.359 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.783 0.901 -1.181 1.00 0.00 N ATOM 176 CE2 TRP A 12 -11.892 -0.437 -0.861 1.00 0.00 C ATOM 177 CE3 TRP A 12 -10.535 -2.402 -1.167 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -12.877 -1.185 -0.210 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -11.517 -3.162 -0.514 1.00 0.00 C ATOM 180 CH2 TRP A 12 -12.686 -2.559 -0.036 1.00 0.00 C ATOM 0 H TRP A 12 -8.633 -1.124 -0.113 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.613 -1.934 -2.136 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.162 0.927 -2.800 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.685 -0.531 -3.619 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.292 2.144 -2.190 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.489 1.603 -0.959 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.641 -2.888 -1.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -13.775 -0.707 0.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -11.369 -4.223 -0.379 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -13.437 -3.152 0.465 1.00 0.00 H new ATOM 191 N LYS A 13 -5.636 0.623 -1.528 1.00 0.00 N ATOM 192 CA LYS A 13 -4.308 1.152 -1.767 1.00 0.00 C ATOM 193 C LYS A 13 -3.282 0.030 -1.694 1.00 0.00 C ATOM 194 O LYS A 13 -2.123 0.220 -2.056 1.00 0.00 O ATOM 195 CB LYS A 13 -4.000 2.234 -0.736 1.00 0.00 C ATOM 196 CG LYS A 13 -2.488 2.387 -0.596 1.00 0.00 C ATOM 197 CD LYS A 13 -2.170 3.730 0.055 1.00 0.00 C ATOM 198 CE LYS A 13 -1.081 4.438 -0.746 1.00 0.00 C ATOM 199 NZ LYS A 13 -0.174 5.184 0.141 1.00 0.00 N ATOM 0 HA LYS A 13 -4.263 1.593 -2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.445 3.181 -1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.440 1.971 0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.084 1.574 0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.013 2.324 -1.575 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.067 4.348 0.095 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.840 3.579 1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.513 3.706 -1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.537 5.121 -1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.557 5.656 -0.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.715 5.897 0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.278 4.526 0.808 1.00 0.00 H new ATOM 213 N LEU A 14 -3.712 -1.143 -1.223 1.00 0.00 N ATOM 214 CA LEU A 14 -2.832 -2.289 -1.104 1.00 0.00 C ATOM 215 C LEU A 14 -2.725 -2.999 -2.446 1.00 0.00 C ATOM 216 O LEU A 14 -1.689 -3.580 -2.763 1.00 0.00 O ATOM 217 CB LEU A 14 -3.369 -3.234 -0.033 1.00 0.00 C ATOM 218 CG LEU A 14 -4.879 -3.378 -0.194 1.00 0.00 C ATOM 219 CD1 LEU A 14 -5.582 -2.264 0.576 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.245 -3.284 -1.673 1.00 0.00 C ATOM 0 H LEU A 14 -4.670 -1.316 -0.919 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.836 -1.958 -0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.889 -4.209 -0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.133 -2.849 0.959 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.195 -4.345 0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.661 -2.367 0.461 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.322 -2.332 1.632 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.266 -1.297 0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.324 -3.387 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.929 -2.317 -2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.744 -4.080 -2.223 1.00 0.00 H new ATOM 232 N LEU A 15 -3.801 -2.952 -3.235 1.00 0.00 N ATOM 233 CA LEU A 15 -3.823 -3.590 -4.537 1.00 0.00 C ATOM 234 C LEU A 15 -3.278 -2.635 -5.589 1.00 0.00 C ATOM 235 O LEU A 15 -3.180 -2.990 -6.762 1.00 0.00 O ATOM 236 CB LEU A 15 -5.252 -4.007 -4.873 1.00 0.00 C ATOM 237 CG LEU A 15 -5.588 -5.304 -4.145 1.00 0.00 C ATOM 238 CD1 LEU A 15 -5.777 -6.425 -5.162 1.00 0.00 C ATOM 239 CD2 LEU A 15 -4.448 -5.665 -3.196 1.00 0.00 C ATOM 0 H LEU A 15 -4.668 -2.475 -2.986 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.193 -4.479 -4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.949 -3.222 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.359 -4.143 -5.949 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.508 -5.172 -3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.017 -7.352 -4.641 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.591 -6.168 -5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.858 -6.557 -5.733 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.688 -6.592 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.528 -5.796 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.313 -4.865 -2.468 1.00 0.00 H new ATOM 251 N LYS A 16 -2.923 -1.419 -5.168 1.00 0.00 N ATOM 252 CA LYS A 16 -2.391 -0.422 -6.075 1.00 0.00 C ATOM 253 C LYS A 16 -0.895 -0.258 -5.845 1.00 0.00 C ATOM 254 O LYS A 16 -0.096 -0.485 -6.751 1.00 0.00 O ATOM 255 CB LYS A 16 -3.119 0.902 -5.859 1.00 0.00 C ATOM 256 CG LYS A 16 -4.551 0.627 -5.410 1.00 0.00 C ATOM 257 CD LYS A 16 -5.079 -0.615 -6.124 1.00 0.00 C ATOM 258 CE LYS A 16 -6.459 -0.320 -6.704 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.353 0.466 -7.943 1.00 0.00 N ATOM 0 H LYS A 16 -2.998 -1.109 -4.199 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.546 -0.744 -7.105 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.599 1.497 -5.108 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.121 1.483 -6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.583 0.480 -4.330 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.185 1.485 -5.634 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.394 -0.909 -6.919 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.137 -1.451 -5.427 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.980 -1.256 -6.906 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.056 0.226 -5.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.305 0.653 -8.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.876 1.368 -7.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.803 -0.067 -8.646 1.00 0.00 H new ATOM 273 N LYS A 17 -0.517 0.138 -4.627 1.00 0.00 N ATOM 274 CA LYS A 17 0.878 0.330 -4.286 1.00 0.00 C ATOM 275 C LYS A 17 1.539 -1.017 -4.032 1.00 0.00 C ATOM 276 O LYS A 17 2.753 -1.092 -3.853 1.00 0.00 O ATOM 277 CB LYS A 17 0.981 1.223 -3.053 1.00 0.00 C ATOM 278 CG LYS A 17 0.908 0.363 -1.795 1.00 0.00 C ATOM 279 CD LYS A 17 0.761 1.262 -0.571 1.00 0.00 C ATOM 280 CE LYS A 17 1.932 2.238 -0.512 1.00 0.00 C ATOM 281 NZ LYS A 17 2.620 2.161 0.786 1.00 0.00 N ATOM 0 H LYS A 17 -1.167 0.330 -3.864 1.00 0.00 H new ATOM 0 HA LYS A 17 1.394 0.814 -5.115 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.918 1.780 -3.072 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.174 1.956 -3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.063 -0.323 -1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.807 -0.246 -1.706 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.180 1.810 -0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.732 0.658 0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.636 2.015 -1.314 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.572 3.254 -0.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.807 3.122 1.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.020 1.654 1.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.520 1.653 0.672 1.00 0.00 H new ATOM 295 N TRP A 18 0.737 -2.085 -4.017 1.00 0.00 N ATOM 296 CA TRP A 18 1.252 -3.420 -3.787 1.00 0.00 C ATOM 297 C TRP A 18 2.702 -3.345 -3.331 1.00 0.00 C ATOM 298 O TRP A 18 3.083 -3.992 -2.358 1.00 0.00 O ATOM 299 CB TRP A 18 1.129 -4.239 -5.068 1.00 0.00 C ATOM 300 CG TRP A 18 -0.231 -4.804 -5.327 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.937 -5.565 -4.463 1.00 0.00 C ATOM 302 CD2 TRP A 18 -1.068 -4.670 -6.516 1.00 0.00 C ATOM 303 NE1 TRP A 18 -2.145 -5.909 -5.032 1.00 0.00 N ATOM 304 CE2 TRP A 18 -2.278 -5.383 -6.300 1.00 0.00 C ATOM 305 CE3 TRP A 18 -0.928 -4.019 -7.755 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -3.293 -5.447 -7.258 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -1.941 -4.077 -8.723 1.00 0.00 C ATOM 308 CH2 TRP A 18 -3.122 -4.789 -8.479 1.00 0.00 C ATOM 0 H TRP A 18 -0.272 -2.042 -4.163 1.00 0.00 H new ATOM 0 HA TRP A 18 0.672 -3.907 -3.003 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.412 -3.610 -5.912 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.845 -5.059 -5.027 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.606 -5.859 -3.478 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.853 -6.482 -4.572 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.025 -3.465 -7.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.199 -5.999 -7.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.809 -3.567 -9.666 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.897 -4.829 -9.231 1.00 0.00 H new ATOM 319 N LYS A 19 3.511 -2.552 -4.037 1.00 0.00 N ATOM 320 CA LYS A 19 4.912 -2.398 -3.701 1.00 0.00 C ATOM 321 C LYS A 19 5.051 -1.598 -2.414 1.00 0.00 C ATOM 322 O LYS A 19 6.161 -1.267 -2.003 1.00 0.00 O ATOM 323 CB LYS A 19 5.636 -1.702 -4.851 1.00 0.00 C ATOM 324 CG LYS A 19 6.083 -2.742 -5.874 1.00 0.00 C ATOM 325 CD LYS A 19 5.990 -2.149 -7.277 1.00 0.00 C ATOM 326 CE LYS A 19 5.462 -3.206 -8.243 1.00 0.00 C ATOM 327 NZ LYS A 19 4.836 -2.581 -9.418 1.00 0.00 N ATOM 0 H LYS A 19 3.210 -2.008 -4.846 1.00 0.00 H new ATOM 0 HA LYS A 19 5.362 -3.379 -3.545 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.977 -0.973 -5.322 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.499 -1.154 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.106 -3.055 -5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.457 -3.631 -5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.330 -1.282 -7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.971 -1.801 -7.602 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.279 -3.852 -8.563 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.736 -3.839 -7.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.485 -3.321 -10.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.042 -1.983 -9.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.538 -1.996 -9.915 1.00 0.00 H new ATOM 341 N MET A 20 3.920 -1.289 -1.776 1.00 0.00 N ATOM 342 CA MET A 20 3.924 -0.530 -0.542 1.00 0.00 C ATOM 343 C MET A 20 5.263 -0.693 0.163 1.00 0.00 C ATOM 344 O MET A 20 5.817 -1.789 0.204 1.00 0.00 O ATOM 345 CB MET A 20 2.783 -1.007 0.352 1.00 0.00 C ATOM 346 CG MET A 20 3.293 -2.098 1.289 1.00 0.00 C ATOM 347 SD MET A 20 2.020 -2.787 2.377 1.00 0.00 S ATOM 348 CE MET A 20 0.741 -1.524 2.162 1.00 0.00 C ATOM 0 H MET A 20 2.991 -1.558 -2.102 1.00 0.00 H new ATOM 0 HA MET A 20 3.779 0.527 -0.763 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.386 -0.172 0.930 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.965 -1.390 -0.258 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.722 -2.903 0.693 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.098 -1.691 1.901 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.086 -1.724 2.843 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.160 -0.541 2.379 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.378 -1.545 1.134 1.00 0.00 H new ATOM 358 N ARG A 21 5.783 0.404 0.718 1.00 0.00 N ATOM 359 CA ARG A 21 7.053 0.379 1.417 1.00 0.00 C ATOM 360 C ARG A 21 8.195 0.413 0.411 1.00 0.00 C ATOM 361 O ARG A 21 9.361 0.324 0.790 1.00 0.00 O ATOM 362 CB ARG A 21 7.131 -0.875 2.282 1.00 0.00 C ATOM 363 CG ARG A 21 8.003 -0.597 3.504 1.00 0.00 C ATOM 364 CD ARG A 21 7.453 -1.359 4.706 1.00 0.00 C ATOM 365 NE ARG A 21 7.971 -2.727 4.742 1.00 0.00 N ATOM 366 CZ ARG A 21 7.994 -3.465 5.860 1.00 0.00 C ATOM 367 NH1 ARG A 21 7.527 -2.956 7.009 1.00 0.00 N ATOM 368 NH2 ARG A 21 8.482 -4.712 5.830 1.00 0.00 N ATOM 0 H ARG A 21 5.336 1.320 0.692 1.00 0.00 H new ATOM 0 HA ARG A 21 7.136 1.254 2.061 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.132 -1.176 2.596 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.546 -1.702 1.706 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.031 -0.901 3.307 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.021 0.472 3.715 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.724 -0.840 5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.364 -1.380 4.661 1.00 0.00 H new ATOM 0 HE ARG A 21 8.330 -3.136 3.879 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.154 -2.007 7.032 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.545 -3.518 7.860 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.836 -5.100 4.956 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.499 -5.273 6.681 1.00 0.00 H new ATOM 382 N ARG A 22 7.858 0.541 -0.874 1.00 0.00 N ATOM 383 CA ARG A 22 8.854 0.585 -1.925 1.00 0.00 C ATOM 384 C ARG A 22 9.235 2.030 -2.214 1.00 0.00 C ATOM 385 O ARG A 22 8.992 2.532 -3.309 1.00 0.00 O ATOM 386 CB ARG A 22 8.299 -0.087 -3.178 1.00 0.00 C ATOM 387 CG ARG A 22 8.779 -1.535 -3.232 1.00 0.00 C ATOM 388 CD ARG A 22 8.692 -2.153 -1.840 1.00 0.00 C ATOM 389 NE ARG A 22 7.639 -3.167 -1.780 1.00 0.00 N ATOM 390 CZ ARG A 22 7.696 -4.224 -0.959 1.00 0.00 C ATOM 391 NH1 ARG A 22 8.749 -4.386 -0.146 1.00 0.00 N ATOM 392 NH2 ARG A 22 6.700 -5.121 -0.951 1.00 0.00 N ATOM 0 H ARG A 22 6.896 0.616 -1.204 1.00 0.00 H new ATOM 0 HA ARG A 22 9.749 0.050 -1.606 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.210 -0.054 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.628 0.450 -4.068 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.170 -2.105 -3.933 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.806 -1.575 -3.596 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.650 -2.603 -1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.493 -1.374 -1.104 1.00 0.00 H new ATOM 0 HE ARG A 22 6.827 -3.065 -2.389 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.508 -3.704 -0.152 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.792 -5.191 0.479 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.899 -4.999 -1.570 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.743 -5.926 -0.326 1.00 0.00 H new ATOM 406 N ASN A 23 9.836 2.699 -1.227 1.00 0.00 N ATOM 407 CA ASN A 23 10.248 4.080 -1.382 1.00 0.00 C ATOM 408 C ASN A 23 11.767 4.166 -1.436 1.00 0.00 C ATOM 409 O ASN A 23 12.376 3.817 -2.445 1.00 0.00 O ATOM 410 CB ASN A 23 9.701 4.906 -0.221 1.00 0.00 C ATOM 411 CG ASN A 23 10.172 6.350 -0.312 1.00 0.00 C ATOM 412 OD1 ASN A 23 11.134 6.734 0.349 1.00 0.00 O ATOM 413 ND2 ASN A 23 9.491 7.151 -1.136 1.00 0.00 N ATOM 0 H ASN A 23 10.045 2.298 -0.313 1.00 0.00 H new ATOM 0 HA ASN A 23 9.850 4.478 -2.315 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.612 4.874 -0.228 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.027 4.472 0.724 1.00 0.00 H new ATOM 0 HD21 ASN A 23 9.763 8.129 -1.237 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.699 6.785 -1.664 1.00 0.00 H new ATOM 420 N GLN A 24 12.378 4.631 -0.344 1.00 0.00 N ATOM 421 CA GLN A 24 13.820 4.761 -0.273 1.00 0.00 C ATOM 422 C GLN A 24 14.322 4.214 1.056 1.00 0.00 C ATOM 423 O GLN A 24 14.301 3.005 1.280 1.00 0.00 O ATOM 424 CB GLN A 24 14.206 6.228 -0.434 1.00 0.00 C ATOM 425 CG GLN A 24 14.106 6.623 -1.904 1.00 0.00 C ATOM 426 CD GLN A 24 15.477 6.609 -2.565 1.00 0.00 C ATOM 427 OE1 GLN A 24 15.737 5.789 -3.443 1.00 0.00 O ATOM 428 NE2 GLN A 24 16.356 7.519 -2.139 1.00 0.00 N ATOM 0 H GLN A 24 11.887 4.922 0.501 1.00 0.00 H new ATOM 0 HA GLN A 24 14.281 4.187 -1.077 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.549 6.856 0.168 1.00 0.00 H new ATOM 0 HB3 GLN A 24 15.221 6.390 -0.071 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.440 5.935 -2.425 1.00 0.00 H new ATOM 0 HG3 GLN A 24 13.667 7.617 -1.988 1.00 0.00 H new ATOM 0 HE21 GLN A 24 16.093 8.179 -1.407 1.00 0.00 H new ATOM 0 HE22 GLN A 24 17.291 7.554 -2.545 1.00 0.00 H new ATOM 437 N PHE A 25 14.775 5.107 1.939 1.00 0.00 N ATOM 438 CA PHE A 25 15.279 4.708 3.238 1.00 0.00 C ATOM 439 C PHE A 25 14.423 3.581 3.800 1.00 0.00 C ATOM 440 O PHE A 25 14.917 2.734 4.541 1.00 0.00 O ATOM 441 CB PHE A 25 15.273 5.912 4.175 1.00 0.00 C ATOM 442 CG PHE A 25 14.902 7.207 3.492 1.00 0.00 C ATOM 443 CD1 PHE A 25 13.717 7.293 2.752 1.00 0.00 C ATOM 444 CD2 PHE A 25 15.745 8.319 3.596 1.00 0.00 C ATOM 445 CE1 PHE A 25 13.374 8.492 2.117 1.00 0.00 C ATOM 446 CE2 PHE A 25 15.403 9.519 2.961 1.00 0.00 C ATOM 447 CZ PHE A 25 14.217 9.605 2.221 1.00 0.00 C ATOM 0 H PHE A 25 14.800 6.112 1.769 1.00 0.00 H new ATOM 0 HA PHE A 25 16.302 4.345 3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 25 14.571 5.726 4.988 1.00 0.00 H new ATOM 0 HB3 PHE A 25 16.261 6.018 4.624 1.00 0.00 H new ATOM 0 HD1 PHE A 25 13.067 6.434 2.671 1.00 0.00 H new ATOM 0 HD2 PHE A 25 16.660 8.252 4.166 1.00 0.00 H new ATOM 0 HE1 PHE A 25 12.459 8.559 1.547 1.00 0.00 H new ATOM 0 HE2 PHE A 25 16.053 10.378 3.042 1.00 0.00 H new ATOM 0 HZ PHE A 25 13.953 10.530 1.730 1.00 0.00 H new ATOM 457 N TRP A 26 13.136 3.572 3.445 1.00 0.00 N ATOM 458 CA TRP A 26 12.224 2.549 3.916 1.00 0.00 C ATOM 459 C TRP A 26 11.828 1.638 2.763 1.00 0.00 C ATOM 460 O TRP A 26 10.645 1.491 2.463 1.00 0.00 O ATOM 461 CB TRP A 26 10.994 3.209 4.531 1.00 0.00 C ATOM 462 CG TRP A 26 10.215 4.081 3.599 1.00 0.00 C ATOM 463 CD1 TRP A 26 9.182 3.673 2.829 1.00 0.00 C ATOM 464 CD2 TRP A 26 10.383 5.504 3.320 1.00 0.00 C ATOM 465 NE1 TRP A 26 8.704 4.740 2.098 1.00 0.00 N ATOM 466 CE2 TRP A 26 9.410 5.895 2.362 1.00 0.00 C ATOM 467 CE3 TRP A 26 11.260 6.504 3.778 1.00 0.00 C ATOM 468 CZ2 TRP A 26 9.310 7.205 1.884 1.00 0.00 C ATOM 469 CZ3 TRP A 26 11.168 7.821 3.305 1.00 0.00 C ATOM 470 CH2 TRP A 26 10.197 8.174 2.360 1.00 0.00 C ATOM 0 H TRP A 26 12.710 4.267 2.832 1.00 0.00 H new ATOM 0 HA TRP A 26 12.714 1.943 4.678 1.00 0.00 H new ATOM 0 HB2 TRP A 26 10.334 2.430 4.913 1.00 0.00 H new ATOM 0 HB3 TRP A 26 11.310 3.807 5.386 1.00 0.00 H new ATOM 0 HD1 TRP A 26 8.791 2.667 2.792 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.924 4.682 1.443 1.00 0.00 H new ATOM 0 HE3 TRP A 26 12.017 6.253 4.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.556 7.465 1.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 11.853 8.570 3.673 1.00 0.00 H new ATOM 0 HH2 TRP A 26 10.134 9.191 2.001 1.00 0.00 H new ATOM 481 N VAL A 27 12.823 1.025 2.116 1.00 0.00 N ATOM 482 CA VAL A 27 12.575 0.133 1.002 1.00 0.00 C ATOM 483 C VAL A 27 12.570 -1.309 1.488 1.00 0.00 C ATOM 484 O VAL A 27 11.772 -1.673 2.349 1.00 0.00 O ATOM 485 CB VAL A 27 13.648 0.341 -0.063 1.00 0.00 C ATOM 486 CG1 VAL A 27 13.410 1.671 -0.772 1.00 0.00 C ATOM 487 CG2 VAL A 27 15.023 0.356 0.597 1.00 0.00 C ATOM 0 H VAL A 27 13.809 1.137 2.353 1.00 0.00 H new ATOM 0 HA VAL A 27 11.601 0.352 0.565 1.00 0.00 H new ATOM 0 HB VAL A 27 13.602 -0.471 -0.789 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.176 1.820 -1.533 1.00 0.00 H new ATOM 0 HG12 VAL A 27 12.427 1.661 -1.244 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.456 2.483 -0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.790 0.505 -0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.069 1.168 1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.194 -0.594 1.104 1.00 0.00 H new ATOM 497 N LYS A 28 13.465 -2.131 0.934 1.00 0.00 N ATOM 498 CA LYS A 28 13.558 -3.526 1.315 1.00 0.00 C ATOM 499 C LYS A 28 14.417 -3.667 2.563 1.00 0.00 C ATOM 500 O LYS A 28 15.232 -4.581 2.659 1.00 0.00 O ATOM 501 CB LYS A 28 14.148 -4.330 0.160 1.00 0.00 C ATOM 502 CG LYS A 28 13.173 -4.323 -1.014 1.00 0.00 C ATOM 503 CD LYS A 28 13.523 -5.458 -1.973 1.00 0.00 C ATOM 504 CE LYS A 28 12.387 -6.477 -1.991 1.00 0.00 C ATOM 505 NZ LYS A 28 12.204 -7.040 -3.338 1.00 0.00 N ATOM 0 H LYS A 28 14.134 -1.845 0.219 1.00 0.00 H new ATOM 0 HA LYS A 28 12.563 -3.911 1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.103 -3.903 -0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.344 -5.354 0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.151 -4.440 -0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.220 -3.366 -1.534 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.688 -5.063 -2.976 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.451 -5.938 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.602 -7.279 -1.284 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.462 -6.002 -1.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.426 -7.730 -3.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.976 -6.276 -4.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.080 -7.513 -3.639 1.00 0.00 H new ATOM 519 N VAL A 29 14.232 -2.755 3.522 1.00 0.00 N ATOM 520 CA VAL A 29 14.989 -2.781 4.757 1.00 0.00 C ATOM 521 C VAL A 29 14.512 -3.933 5.629 1.00 0.00 C ATOM 522 O VAL A 29 13.908 -3.713 6.677 1.00 0.00 O ATOM 523 CB VAL A 29 14.822 -1.449 5.482 1.00 0.00 C ATOM 524 CG1 VAL A 29 15.681 -0.387 4.801 1.00 0.00 C ATOM 525 CG2 VAL A 29 13.357 -1.024 5.435 1.00 0.00 C ATOM 0 H VAL A 29 13.560 -1.991 3.457 1.00 0.00 H new ATOM 0 HA VAL A 29 16.046 -2.931 4.538 1.00 0.00 H new ATOM 0 HB VAL A 29 15.136 -1.559 6.520 1.00 0.00 H new ATOM 0 HG11 VAL A 29 15.562 0.565 5.319 1.00 0.00 H new ATOM 0 HG12 VAL A 29 16.728 -0.689 4.834 1.00 0.00 H new ATOM 0 HG13 VAL A 29 15.368 -0.277 3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.237 -0.072 5.953 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.043 -0.914 4.397 1.00 0.00 H new ATOM 0 HG23 VAL A 29 12.743 -1.782 5.922 1.00 0.00 H new ATOM 535 N GLN A 30 14.785 -5.166 5.195 1.00 0.00 N ATOM 536 CA GLN A 30 14.382 -6.344 5.936 1.00 0.00 C ATOM 537 C GLN A 30 12.863 -6.442 5.965 1.00 0.00 C ATOM 538 O GLN A 30 12.217 -5.844 6.823 1.00 0.00 O ATOM 539 CB GLN A 30 14.946 -6.269 7.352 1.00 0.00 C ATOM 540 CG GLN A 30 15.702 -7.556 7.668 1.00 0.00 C ATOM 541 CD GLN A 30 14.738 -8.714 7.880 1.00 0.00 C ATOM 542 OE1 GLN A 30 14.350 -9.003 9.010 1.00 0.00 O ATOM 543 NE2 GLN A 30 14.351 -9.378 6.788 1.00 0.00 N ATOM 0 H GLN A 30 15.286 -5.366 4.329 1.00 0.00 H new ATOM 0 HA GLN A 30 14.774 -7.237 5.449 1.00 0.00 H new ATOM 0 HB2 GLN A 30 15.612 -5.411 7.444 1.00 0.00 H new ATOM 0 HB3 GLN A 30 14.138 -6.124 8.069 1.00 0.00 H new ATOM 0 HG2 GLN A 30 16.385 -7.791 6.852 1.00 0.00 H new ATOM 0 HG3 GLN A 30 16.310 -7.415 8.562 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.701 -9.100 5.871 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.705 -10.163 6.871 1.00 0.00 H new ATOM 552 N ARG A 31 12.295 -7.200 5.025 1.00 0.00 N ATOM 553 CA ARG A 31 10.858 -7.372 4.946 1.00 0.00 C ATOM 554 C ARG A 31 10.353 -8.066 6.203 1.00 0.00 C ATOM 555 O ARG A 31 9.206 -7.874 6.602 1.00 0.00 O ATOM 556 CB ARG A 31 10.511 -8.186 3.703 1.00 0.00 C ATOM 557 CG ARG A 31 11.388 -9.434 3.652 1.00 0.00 C ATOM 558 CD ARG A 31 12.202 -9.431 2.360 1.00 0.00 C ATOM 559 NE ARG A 31 13.479 -10.122 2.543 1.00 0.00 N ATOM 560 CZ ARG A 31 14.299 -10.412 1.524 1.00 0.00 C ATOM 561 NH1 ARG A 31 13.962 -10.067 0.274 1.00 0.00 N ATOM 562 NH2 ARG A 31 15.456 -11.048 1.755 1.00 0.00 N ATOM 0 H ARG A 31 12.818 -7.703 4.308 1.00 0.00 H new ATOM 0 HA ARG A 31 10.374 -6.398 4.873 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.458 -8.469 3.722 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.663 -7.584 2.807 1.00 0.00 H new ATOM 0 HG2 ARG A 31 12.054 -9.459 4.514 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.768 -10.329 3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.633 -9.915 1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.382 -8.404 2.042 1.00 0.00 H new ATOM 0 HE ARG A 31 13.756 -10.394 3.486 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.081 -9.584 0.098 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.586 -10.288 -0.502 1.00 0.00 H new ATOM 0 HH21 ARG A 31 15.712 -11.311 2.707 1.00 0.00 H new ATOM 0 HH22 ARG A 31 16.080 -11.269 0.979 1.00 0.00 H new ATOM 576 N GLY A 32 11.212 -8.875 6.829 1.00 0.00 N ATOM 577 CA GLY A 32 10.844 -9.589 8.035 1.00 0.00 C ATOM 578 C GLY A 32 10.471 -8.607 9.136 1.00 0.00 C ATOM 579 O GLY A 32 9.541 -8.852 9.902 1.00 0.00 O ATOM 0 H GLY A 32 12.167 -9.046 6.513 1.00 0.00 H new ATOM 0 HA2 GLY A 32 10.004 -10.253 7.831 1.00 0.00 H new ATOM 0 HA3 GLY A 32 11.674 -10.215 8.363 1.00 0.00 H new TER 583 GLY A 32