USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 271 hydrogens (14 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 ASNHD21 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 2.3 K(o=3.3,f=-5.7!) USER MOD Set 1.2: A 23 THR OG1 : rot -45:sc= 1.04 USER MOD Set 2.1: A 1 LYS NZ :NH3+ -171:sc= 3.15 (180deg=2.38) USER MOD Set 2.2: A 32 SER OG : rot 53:sc= 1.53 USER MOD Single : A 1 LYS N :NH3+ -150:sc= 0.97 (180deg=-0.95!) USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 2.27 (180deg=2.2) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 65:sc= 2.04 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS :FLIP no HD1:sc= -0.0492 F(o=-0.56,f=-0.049) USER MOD Single : A 24 ASN : amide:sc= 0.289 K(o=0.29,f=-0.61) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.734 K(o=0.73,f=-6.1!) USER MOD Single : A 101 NAG O3 : rot 17:sc= 1.06 USER MOD Single : A 101 NAG O4 : rot -78:sc= 0.209 USER MOD Single : A 101 NAG O6 : rot 37:sc= 0.171 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.050 -0.118 -2.299 1.00 0.00 N ATOM 2 CA LYS A 1 -11.121 0.800 -2.996 1.00 0.00 C ATOM 3 C LYS A 1 -10.205 0.019 -3.928 1.00 0.00 C ATOM 4 O LYS A 1 -10.553 -0.096 -5.097 1.00 0.00 O ATOM 5 CB LYS A 1 -10.383 1.706 -1.998 1.00 0.00 C ATOM 6 CG LYS A 1 -9.424 2.718 -2.642 1.00 0.00 C ATOM 7 CD LYS A 1 -8.795 3.539 -1.515 1.00 0.00 C ATOM 8 CE LYS A 1 -7.798 4.582 -2.011 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.096 5.178 -0.857 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.940 0.379 -2.093 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.245 -0.940 -2.905 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.618 -0.439 -1.409 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.689 1.480 -3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.120 2.249 -1.407 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.819 1.080 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.654 2.204 -3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.960 3.366 -3.335 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.585 4.039 -0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.291 2.865 -0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.080 4.121 -2.689 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.317 5.357 -2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.531 5.990 -1.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.793 5.496 -0.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.469 4.468 -0.427 1.00 0.00 H new ATOM 25 N LEU A 2 -9.083 -0.538 -3.445 1.00 0.00 N ATOM 26 CA LEU A 2 -8.281 -1.445 -4.270 1.00 0.00 C ATOM 27 C LEU A 2 -9.056 -2.751 -4.574 1.00 0.00 C ATOM 28 O LEU A 2 -9.867 -3.177 -3.747 1.00 0.00 O ATOM 29 CB LEU A 2 -6.872 -1.651 -3.673 1.00 0.00 C ATOM 30 CG LEU A 2 -6.708 -2.049 -2.188 1.00 0.00 C ATOM 31 CD1 LEU A 2 -7.231 -3.445 -1.845 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.222 -2.001 -1.839 1.00 0.00 C ATOM 0 H LEU A 2 -8.719 -0.379 -2.506 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.106 -0.984 -5.242 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.377 -2.417 -4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.319 -0.724 -3.822 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.304 -1.341 -1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.076 -3.641 -0.784 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.296 -3.501 -2.072 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.695 -4.189 -2.434 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.085 -2.279 -0.794 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.676 -2.698 -2.475 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.843 -0.992 -1.999 1.00 0.00 H new ATOM 44 N PRO A 3 -8.872 -3.361 -5.761 1.00 0.00 N ATOM 45 CA PRO A 3 -9.574 -4.586 -6.144 1.00 0.00 C ATOM 46 C PRO A 3 -8.921 -5.851 -5.537 1.00 0.00 C ATOM 47 O PRO A 3 -7.836 -5.774 -4.950 1.00 0.00 O ATOM 48 CB PRO A 3 -9.556 -4.569 -7.678 1.00 0.00 C ATOM 49 CG PRO A 3 -8.260 -3.845 -8.022 1.00 0.00 C ATOM 50 CD PRO A 3 -8.079 -2.854 -6.876 1.00 0.00 C ATOM 0 HA PRO A 3 -10.593 -4.621 -5.758 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.571 -5.579 -8.089 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.424 -4.048 -8.082 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.421 -4.537 -8.088 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.330 -3.336 -8.983 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.028 -2.770 -6.598 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.412 -1.858 -7.168 1.00 0.00 H new ATOM 58 N PRO A 4 -9.557 -7.035 -5.680 1.00 0.00 N ATOM 59 CA PRO A 4 -9.036 -8.313 -5.195 1.00 0.00 C ATOM 60 C PRO A 4 -7.563 -8.593 -5.533 1.00 0.00 C ATOM 61 O PRO A 4 -7.078 -8.311 -6.632 1.00 0.00 O ATOM 62 CB PRO A 4 -9.959 -9.383 -5.783 1.00 0.00 C ATOM 63 CG PRO A 4 -11.298 -8.659 -5.866 1.00 0.00 C ATOM 64 CD PRO A 4 -10.888 -7.237 -6.243 1.00 0.00 C ATOM 0 HA PRO A 4 -9.035 -8.304 -4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.618 -9.718 -6.763 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.014 -10.265 -5.145 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.953 -9.104 -6.615 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.833 -8.688 -4.917 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.876 -7.109 -7.325 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.594 -6.509 -5.844 1.00 0.00 H new ATOM 72 N GLY A 5 -6.855 -9.174 -4.561 1.00 0.00 N ATOM 73 CA GLY A 5 -5.475 -9.641 -4.701 1.00 0.00 C ATOM 74 C GLY A 5 -4.401 -8.601 -4.381 1.00 0.00 C ATOM 75 O GLY A 5 -3.257 -8.994 -4.182 1.00 0.00 O ATOM 0 H GLY A 5 -7.237 -9.337 -3.629 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.331 -10.501 -4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.328 -9.989 -5.723 1.00 0.00 H new ATOM 79 N TRP A 6 -4.730 -7.302 -4.322 1.00 0.00 N ATOM 80 CA TRP A 6 -3.797 -6.243 -3.932 1.00 0.00 C ATOM 81 C TRP A 6 -3.684 -6.158 -2.402 1.00 0.00 C ATOM 82 O TRP A 6 -4.592 -5.653 -1.744 1.00 0.00 O ATOM 83 CB TRP A 6 -4.273 -4.912 -4.527 1.00 0.00 C ATOM 84 CG TRP A 6 -4.245 -4.810 -6.023 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.177 -5.322 -6.856 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.273 -4.135 -6.880 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.853 -5.015 -8.163 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.698 -4.273 -8.236 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.069 -3.432 -6.657 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.986 -3.732 -9.316 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.347 -2.885 -7.735 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.802 -3.023 -9.057 1.00 0.00 C ATOM 0 H TRP A 6 -5.663 -6.957 -4.547 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.804 -6.470 -4.320 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.294 -4.731 -4.190 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.656 -4.113 -4.117 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.044 -5.886 -6.547 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.402 -5.303 -8.973 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.698 -3.313 -5.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.342 -3.858 -10.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.428 -2.351 -7.542 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.243 -2.585 -9.871 1.00 0.00 H new ATOM 103 N GLU A 7 -2.578 -6.646 -1.827 1.00 0.00 N ATOM 104 CA GLU A 7 -2.436 -6.816 -0.375 1.00 0.00 C ATOM 105 C GLU A 7 -1.096 -6.300 0.191 1.00 0.00 C ATOM 106 O GLU A 7 -0.075 -6.264 -0.496 1.00 0.00 O ATOM 107 CB GLU A 7 -2.784 -8.270 0.003 1.00 0.00 C ATOM 108 CG GLU A 7 -1.992 -9.401 -0.688 1.00 0.00 C ATOM 109 CD GLU A 7 -0.593 -9.614 -0.113 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.426 -9.518 1.127 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.369 -9.879 -0.868 1.00 0.00 O ATOM 0 H GLU A 7 -1.755 -6.935 -2.356 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.156 -6.166 0.122 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.652 -8.377 1.080 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.842 -8.426 -0.205 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.555 -10.330 -0.603 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.907 -9.176 -1.751 1.00 0.00 H new ATOM 118 N LYS A 8 -1.130 -5.847 1.456 1.00 0.00 N ATOM 119 CA LYS A 8 -0.060 -5.117 2.154 1.00 0.00 C ATOM 120 C LYS A 8 1.329 -5.787 2.150 1.00 0.00 C ATOM 121 O LYS A 8 1.483 -6.950 2.542 1.00 0.00 O ATOM 122 CB LYS A 8 -0.520 -4.687 3.567 1.00 0.00 C ATOM 123 CG LYS A 8 -0.401 -5.680 4.744 1.00 0.00 C ATOM 124 CD LYS A 8 -1.535 -6.706 4.958 1.00 0.00 C ATOM 125 CE LYS A 8 -1.741 -7.786 3.885 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.503 -8.530 3.575 1.00 0.00 N ATOM 0 H LYS A 8 -1.948 -5.988 2.049 1.00 0.00 H new ATOM 0 HA LYS A 8 0.110 -4.222 1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.044 -3.794 3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.567 -4.393 3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.529 -6.235 4.617 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.303 -5.098 5.660 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.356 -7.209 5.908 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.470 -6.155 5.061 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.505 -8.486 4.223 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.117 -7.320 2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.689 -9.210 2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.236 -7.863 3.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.184 -9.041 4.423 1.00 0.00 H new ATOM 140 N ARG A 9 2.347 -5.026 1.740 1.00 0.00 N ATOM 141 CA ARG A 9 3.725 -5.434 1.478 1.00 0.00 C ATOM 142 C ARG A 9 4.713 -4.311 1.842 1.00 0.00 C ATOM 143 O ARG A 9 4.306 -3.193 2.150 1.00 0.00 O ATOM 144 CB ARG A 9 3.742 -5.756 -0.022 1.00 0.00 C ATOM 145 CG ARG A 9 4.975 -6.457 -0.595 1.00 0.00 C ATOM 146 CD ARG A 9 5.365 -7.859 -0.081 1.00 0.00 C ATOM 147 NE ARG A 9 4.331 -8.496 0.750 1.00 0.00 N ATOM 148 CZ ARG A 9 3.202 -9.059 0.353 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.966 -9.427 -0.878 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.243 -9.201 1.220 1.00 0.00 N ATOM 0 H ARG A 9 2.216 -4.029 1.570 1.00 0.00 H new ATOM 0 HA ARG A 9 4.036 -6.289 2.079 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.874 -6.378 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.608 -4.821 -0.565 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.835 -6.533 -1.673 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.829 -5.800 -0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.579 -8.502 -0.935 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.285 -7.781 0.498 1.00 0.00 H new ATOM 0 HE ARG A 9 4.506 -8.504 1.755 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.675 -9.285 -1.598 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.073 -9.857 -1.120 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.372 -8.881 2.180 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.362 -9.632 0.940 1.00 0.00 H new ATOM 164 N MET A 10 6.015 -4.601 1.782 1.00 0.00 N ATOM 165 CA MET A 10 7.077 -3.721 2.265 1.00 0.00 C ATOM 166 C MET A 10 8.406 -3.983 1.544 1.00 0.00 C ATOM 167 O MET A 10 8.756 -5.124 1.246 1.00 0.00 O ATOM 168 CB MET A 10 7.244 -3.878 3.791 1.00 0.00 C ATOM 169 CG MET A 10 7.725 -5.255 4.283 1.00 0.00 C ATOM 170 SD MET A 10 6.577 -6.650 4.061 1.00 0.00 S ATOM 171 CE MET A 10 7.616 -7.989 4.700 1.00 0.00 C ATOM 0 H MET A 10 6.366 -5.474 1.387 1.00 0.00 H new ATOM 0 HA MET A 10 6.786 -2.694 2.044 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.951 -3.124 4.138 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.287 -3.660 4.265 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.655 -5.495 3.767 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.960 -5.174 5.344 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.071 -8.931 4.642 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.526 -8.059 4.105 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.876 -7.784 5.738 1.00 0.00 H new ATOM 181 N PHE A 11 9.126 -2.901 1.234 1.00 0.00 N ATOM 182 CA PHE A 11 10.474 -2.915 0.669 1.00 0.00 C ATOM 183 C PHE A 11 11.531 -3.015 1.780 1.00 0.00 C ATOM 184 O PHE A 11 11.304 -2.572 2.906 1.00 0.00 O ATOM 185 CB PHE A 11 10.680 -1.640 -0.155 1.00 0.00 C ATOM 186 CG PHE A 11 9.955 -1.635 -1.489 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.383 -2.522 -2.499 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.893 -0.742 -1.747 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.768 -2.514 -3.762 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.282 -0.737 -3.016 1.00 0.00 C ATOM 191 CZ PHE A 11 8.719 -1.617 -4.020 1.00 0.00 C ATOM 0 H PHE A 11 8.770 -1.956 1.376 1.00 0.00 H new ATOM 0 HA PHE A 11 10.586 -3.788 0.026 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.344 -0.784 0.431 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.747 -1.505 -0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.189 -3.212 -2.300 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.551 -0.067 -0.976 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.101 -3.195 -4.531 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.472 -0.052 -3.219 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.248 -1.604 -4.992 1.00 0.00 H new ATOM 201 N ALA A 12 12.727 -3.517 1.446 1.00 0.00 N ATOM 202 CA ALA A 12 13.832 -3.707 2.395 1.00 0.00 C ATOM 203 C ALA A 12 14.370 -2.407 3.034 1.00 0.00 C ATOM 204 O ALA A 12 15.069 -2.465 4.041 1.00 0.00 O ATOM 205 CB ALA A 12 14.954 -4.467 1.677 1.00 0.00 C ATOM 0 H ALA A 12 12.958 -3.807 0.496 1.00 0.00 H new ATOM 0 HA ALA A 12 13.439 -4.277 3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.787 -4.620 2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.580 -5.433 1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.293 -3.888 0.818 1.00 0.00 H new ATOM 211 N ASN A 13 14.022 -1.238 2.481 1.00 0.00 N ATOM 212 CA ASN A 13 14.288 0.081 3.066 1.00 0.00 C ATOM 213 C ASN A 13 13.193 0.545 4.061 1.00 0.00 C ATOM 214 O ASN A 13 13.301 1.645 4.596 1.00 0.00 O ATOM 215 CB ASN A 13 14.493 1.092 1.915 1.00 0.00 C ATOM 216 CG ASN A 13 13.272 1.252 1.012 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.170 0.855 1.385 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.457 1.781 -0.197 1.00 0.00 N ATOM 0 H ASN A 13 13.533 -1.183 1.588 1.00 0.00 H new ATOM 0 HA ASN A 13 15.194 0.016 3.668 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.750 2.063 2.338 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.342 0.773 1.310 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.384 2.101 -0.477 1.00 0.00 H new ATOM 224 N GLY A 14 12.138 -0.254 4.285 1.00 0.00 N ATOM 225 CA GLY A 14 11.011 0.078 5.163 1.00 0.00 C ATOM 226 C GLY A 14 9.803 0.711 4.456 1.00 0.00 C ATOM 227 O GLY A 14 8.936 1.258 5.133 1.00 0.00 O ATOM 0 H GLY A 14 12.045 -1.171 3.848 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.683 -0.831 5.667 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.361 0.763 5.935 1.00 0.00 H new ATOM 231 N THR A 15 9.719 0.658 3.119 1.00 0.00 N ATOM 232 CA THR A 15 8.694 1.397 2.358 1.00 0.00 C ATOM 233 C THR A 15 7.508 0.482 2.096 1.00 0.00 C ATOM 234 O THR A 15 7.664 -0.542 1.436 1.00 0.00 O ATOM 235 CB THR A 15 9.266 1.953 1.047 1.00 0.00 C ATOM 236 OG1 THR A 15 10.420 2.692 1.347 1.00 0.00 O ATOM 237 CG2 THR A 15 8.320 2.872 0.276 1.00 0.00 C ATOM 0 H THR A 15 10.351 0.109 2.537 1.00 0.00 H new ATOM 0 HA THR A 15 8.362 2.252 2.947 1.00 0.00 H new ATOM 0 HB THR A 15 9.457 1.089 0.411 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.108 2.093 1.705 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.809 3.216 -0.635 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.413 2.326 0.017 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.062 3.731 0.896 1.00 0.00 H new ATOM 245 N VAL A 16 6.329 0.844 2.613 1.00 0.00 N ATOM 246 CA VAL A 16 5.133 -0.009 2.581 1.00 0.00 C ATOM 247 C VAL A 16 4.270 0.338 1.371 1.00 0.00 C ATOM 248 O VAL A 16 4.140 1.499 0.981 1.00 0.00 O ATOM 249 CB VAL A 16 4.344 0.121 3.905 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.890 -0.380 3.846 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.056 -0.697 4.989 1.00 0.00 C ATOM 0 H VAL A 16 6.175 1.743 3.069 1.00 0.00 H new ATOM 0 HA VAL A 16 5.439 -1.051 2.482 1.00 0.00 H new ATOM 0 HB VAL A 16 4.310 1.190 4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.420 -0.248 4.820 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.339 0.189 3.097 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.880 -1.437 3.579 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.508 -0.612 5.927 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.098 -1.743 4.686 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.069 -0.318 5.125 1.00 0.00 H new ATOM 261 N TYR A 17 3.698 -0.706 0.772 1.00 0.00 N ATOM 262 CA TYR A 17 2.858 -0.640 -0.420 1.00 0.00 C ATOM 263 C TYR A 17 1.858 -1.805 -0.434 1.00 0.00 C ATOM 264 O TYR A 17 1.871 -2.655 0.450 1.00 0.00 O ATOM 265 CB TYR A 17 3.788 -0.668 -1.650 1.00 0.00 C ATOM 266 CG TYR A 17 4.644 -1.911 -1.819 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.880 -1.978 -1.155 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.263 -2.950 -2.691 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.762 -3.043 -1.398 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.154 -4.007 -2.957 1.00 0.00 C ATOM 271 CZ TYR A 17 6.419 -4.038 -2.335 1.00 0.00 C ATOM 272 OH TYR A 17 7.285 -5.050 -2.612 1.00 0.00 O ATOM 0 H TYR A 17 3.813 -1.658 1.119 1.00 0.00 H new ATOM 0 HA TYR A 17 2.270 0.278 -0.431 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.176 -0.550 -2.544 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.448 0.198 -1.599 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.154 -1.205 -0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.288 -2.936 -3.155 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.701 -3.100 -0.868 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.868 -4.795 -3.638 1.00 0.00 H new ATOM 0 HH TYR A 17 6.887 -5.647 -3.280 1.00 0.00 H new ATOM 282 N TYR A 18 1.013 -1.884 -1.459 1.00 0.00 N ATOM 283 CA TYR A 18 0.117 -3.002 -1.746 1.00 0.00 C ATOM 284 C TYR A 18 0.542 -3.709 -3.029 1.00 0.00 C ATOM 285 O TYR A 18 0.891 -3.081 -4.031 1.00 0.00 O ATOM 286 CB TYR A 18 -1.339 -2.519 -1.796 1.00 0.00 C ATOM 287 CG TYR A 18 -1.855 -2.226 -0.404 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.274 -1.187 0.340 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.830 -3.048 0.192 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.554 -1.041 1.699 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.213 -2.826 1.527 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.543 -1.851 2.301 1.00 0.00 C ATOM 293 OH TYR A 18 -2.871 -1.678 3.610 1.00 0.00 O ATOM 0 H TYR A 18 0.930 -1.134 -2.145 1.00 0.00 H new ATOM 0 HA TYR A 18 0.184 -3.734 -0.941 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.409 -1.622 -2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.963 -3.278 -2.268 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.603 -0.493 -0.145 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.283 -3.848 -0.375 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.017 -0.312 2.288 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.019 -3.400 1.961 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.570 -2.318 3.860 1.00 0.00 H new ATOM 303 N PHE A 19 0.526 -5.039 -2.973 1.00 0.00 N ATOM 304 CA PHE A 19 1.077 -5.935 -3.977 1.00 0.00 C ATOM 305 C PHE A 19 -0.005 -6.887 -4.471 1.00 0.00 C ATOM 306 O PHE A 19 -0.642 -7.568 -3.670 1.00 0.00 O ATOM 307 CB PHE A 19 2.228 -6.695 -3.317 1.00 0.00 C ATOM 308 CG PHE A 19 2.875 -7.744 -4.190 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.887 -7.371 -5.090 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.478 -9.092 -4.094 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.535 -8.345 -5.863 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.136 -10.071 -4.859 1.00 0.00 C ATOM 313 CZ PHE A 19 4.175 -9.699 -5.733 1.00 0.00 C ATOM 0 H PHE A 19 0.109 -5.540 -2.189 1.00 0.00 H new ATOM 0 HA PHE A 19 1.443 -5.385 -4.844 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.989 -5.978 -3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.857 -7.174 -2.411 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.166 -6.332 -5.187 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.670 -9.373 -3.434 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.310 -8.056 -6.558 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.845 -11.108 -4.776 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.696 -10.453 -6.304 1.00 0.00 H new ATOM 323 N ASN A 20 -0.233 -6.917 -5.785 1.00 0.00 N ATOM 324 CA ASN A 20 -1.169 -7.838 -6.402 1.00 0.00 C ATOM 325 C ASN A 20 -0.580 -9.253 -6.480 1.00 0.00 C ATOM 326 O ASN A 20 0.151 -9.571 -7.422 1.00 0.00 O ATOM 327 CB ASN A 20 -1.596 -7.324 -7.775 1.00 0.00 C ATOM 328 CG ASN A 20 -2.706 -8.214 -8.303 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.442 -9.198 -8.978 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.947 -7.945 -7.960 1.00 0.00 N ATOM 0 H ASN A 20 0.232 -6.297 -6.448 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.061 -7.897 -5.778 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.941 -6.293 -7.702 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.749 -7.329 -8.461 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.703 -8.561 -8.258 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.153 -7.120 -7.396 1.00 0.00 H new ATOM 337 N HIS A 21 -0.929 -10.128 -5.531 1.00 0.00 N ATOM 338 CA HIS A 21 -0.394 -11.496 -5.502 1.00 0.00 C ATOM 339 C HIS A 21 -0.847 -12.387 -6.676 1.00 0.00 C ATOM 340 O HIS A 21 -0.374 -13.517 -6.786 1.00 0.00 O ATOM 341 CB HIS A 21 -0.680 -12.149 -4.140 1.00 0.00 C ATOM 342 CG HIS A 21 -2.091 -12.662 -3.955 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.575 -13.841 -4.448 1.00 0.00 N flip ATOM 344 CD2 HIS A 21 -3.089 -12.044 -3.206 1.00 0.00 C flip ATOM 345 CE1 HIS A 21 -3.876 -13.943 -4.011 1.00 0.00 C flip ATOM 346 NE2 HIS A 21 -4.150 -12.859 -3.263 1.00 0.00 N flip ATOM 0 H HIS A 21 -1.578 -9.915 -4.774 1.00 0.00 H new ATOM 0 HA HIS A 21 0.684 -11.405 -5.636 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.012 -12.979 -4.001 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.469 -11.423 -3.355 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.021 -11.100 -2.685 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.558 -14.752 -4.230 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.043 -12.682 -2.803 1.00 0.00 H new ATOM 354 N ILE A 22 -1.742 -11.905 -7.551 1.00 0.00 N ATOM 355 CA ILE A 22 -2.251 -12.646 -8.714 1.00 0.00 C ATOM 356 C ILE A 22 -1.392 -12.351 -9.965 1.00 0.00 C ATOM 357 O ILE A 22 -1.380 -13.142 -10.905 1.00 0.00 O ATOM 358 CB ILE A 22 -3.761 -12.326 -8.919 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.569 -12.532 -7.609 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.365 -13.182 -10.050 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.041 -12.101 -7.682 1.00 0.00 C ATOM 0 H ILE A 22 -2.140 -10.970 -7.468 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.170 -13.718 -8.536 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.829 -11.276 -9.203 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.528 -13.586 -7.336 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.082 -11.976 -6.808 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.420 -12.936 -10.169 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.838 -12.978 -10.982 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.265 -14.238 -9.800 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.522 -12.283 -6.721 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.098 -11.039 -7.921 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.550 -12.674 -8.457 1.00 0.00 H new ATOM 373 N THR A 23 -0.644 -11.235 -9.974 1.00 0.00 N ATOM 374 CA THR A 23 0.088 -10.730 -11.153 1.00 0.00 C ATOM 375 C THR A 23 1.512 -10.249 -10.869 1.00 0.00 C ATOM 376 O THR A 23 2.322 -10.222 -11.794 1.00 0.00 O ATOM 377 CB THR A 23 -0.654 -9.546 -11.793 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.779 -8.510 -10.843 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.048 -9.903 -12.312 1.00 0.00 C ATOM 0 H THR A 23 -0.528 -10.647 -9.149 1.00 0.00 H new ATOM 0 HA THR A 23 0.143 -11.595 -11.814 1.00 0.00 H new ATOM 0 HB THR A 23 -0.061 -9.237 -12.654 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.060 -8.887 -9.983 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.511 -9.019 -12.750 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.966 -10.682 -13.070 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.662 -10.263 -11.487 1.00 0.00 H new ATOM 387 N ASN A 24 1.826 -9.899 -9.614 1.00 0.00 N ATOM 388 CA ASN A 24 3.040 -9.225 -9.128 1.00 0.00 C ATOM 389 C ASN A 24 3.030 -7.696 -9.356 1.00 0.00 C ATOM 390 O ASN A 24 4.049 -7.049 -9.111 1.00 0.00 O ATOM 391 CB ASN A 24 4.350 -9.879 -9.621 1.00 0.00 C ATOM 392 CG ASN A 24 4.403 -11.388 -9.450 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.850 -11.908 -8.441 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.964 -12.124 -10.450 1.00 0.00 N ATOM 0 H ASN A 24 1.183 -10.097 -8.847 1.00 0.00 H new ATOM 0 HA ASN A 24 3.018 -9.371 -8.048 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.486 -9.640 -10.676 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.188 -9.435 -9.083 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.995 -13.142 -10.386 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.593 -11.676 -11.288 1.00 0.00 H new ATOM 401 N ALA A 25 1.913 -7.098 -9.805 1.00 0.00 N ATOM 402 CA ALA A 25 1.796 -5.636 -9.852 1.00 0.00 C ATOM 403 C ALA A 25 1.876 -5.019 -8.437 1.00 0.00 C ATOM 404 O ALA A 25 1.632 -5.702 -7.442 1.00 0.00 O ATOM 405 CB ALA A 25 0.493 -5.264 -10.568 1.00 0.00 C ATOM 0 H ALA A 25 1.089 -7.600 -10.136 1.00 0.00 H new ATOM 0 HA ALA A 25 2.635 -5.222 -10.412 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.397 -4.179 -10.608 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.508 -5.665 -11.582 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.353 -5.683 -10.024 1.00 0.00 H new ATOM 411 N SER A 26 2.202 -3.725 -8.321 1.00 0.00 N ATOM 412 CA SER A 26 2.358 -3.070 -7.012 1.00 0.00 C ATOM 413 C SER A 26 2.001 -1.576 -7.051 1.00 0.00 C ATOM 414 O SER A 26 2.098 -0.934 -8.095 1.00 0.00 O ATOM 415 CB SER A 26 3.780 -3.307 -6.484 1.00 0.00 C ATOM 416 OG SER A 26 4.757 -2.763 -7.346 1.00 0.00 O ATOM 0 H SER A 26 2.363 -3.109 -9.118 1.00 0.00 H new ATOM 0 HA SER A 26 1.646 -3.522 -6.321 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.879 -2.861 -5.495 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.952 -4.377 -6.370 1.00 0.00 H new ATOM 0 HG SER A 26 5.649 -2.931 -6.977 1.00 0.00 H new ATOM 422 N GLN A 27 1.513 -1.054 -5.916 1.00 0.00 N ATOM 423 CA GLN A 27 0.964 0.298 -5.758 1.00 0.00 C ATOM 424 C GLN A 27 1.183 0.783 -4.317 1.00 0.00 C ATOM 425 O GLN A 27 0.824 0.085 -3.373 1.00 0.00 O ATOM 426 CB GLN A 27 -0.537 0.251 -6.117 1.00 0.00 C ATOM 427 CG GLN A 27 -1.346 1.515 -5.786 1.00 0.00 C ATOM 428 CD GLN A 27 -0.736 2.790 -6.359 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.091 3.556 -5.659 1.00 0.00 O ATOM 430 NE2 GLN A 27 -0.885 3.048 -7.641 1.00 0.00 N ATOM 0 H GLN A 27 1.490 -1.587 -5.047 1.00 0.00 H new ATOM 0 HA GLN A 27 1.468 1.002 -6.420 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.629 0.053 -7.185 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.989 -0.593 -5.596 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.359 1.401 -6.171 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.426 1.614 -4.703 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.422 2.412 -8.230 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.463 3.884 -8.045 1.00 0.00 H new ATOM 439 N PHE A 28 1.755 1.976 -4.134 1.00 0.00 N ATOM 440 CA PHE A 28 1.978 2.567 -2.811 1.00 0.00 C ATOM 441 C PHE A 28 0.687 2.950 -2.077 1.00 0.00 C ATOM 442 O PHE A 28 0.650 2.855 -0.850 1.00 0.00 O ATOM 443 CB PHE A 28 2.894 3.790 -2.944 1.00 0.00 C ATOM 444 CG PHE A 28 4.303 3.437 -3.367 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.152 2.782 -2.457 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.761 3.740 -4.663 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.454 2.424 -2.842 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.069 3.387 -5.045 1.00 0.00 C ATOM 449 CZ PHE A 28 6.914 2.729 -4.134 1.00 0.00 C ATOM 0 H PHE A 28 2.078 2.562 -4.903 1.00 0.00 H new ATOM 0 HA PHE A 28 2.452 1.798 -2.201 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.465 4.479 -3.671 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.929 4.315 -1.989 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.802 2.554 -1.461 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.110 4.242 -5.363 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.102 1.914 -2.145 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.423 3.622 -6.038 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.917 2.458 -4.428 1.00 0.00 H new ATOM 459 N GLU A 29 -0.362 3.378 -2.793 1.00 0.00 N ATOM 460 CA GLU A 29 -1.636 3.723 -2.153 1.00 0.00 C ATOM 461 C GLU A 29 -2.307 2.521 -1.460 1.00 0.00 C ATOM 462 O GLU A 29 -2.151 1.364 -1.852 1.00 0.00 O ATOM 463 CB GLU A 29 -2.603 4.411 -3.144 1.00 0.00 C ATOM 464 CG GLU A 29 -2.910 5.872 -2.769 1.00 0.00 C ATOM 465 CD GLU A 29 -3.741 6.005 -1.486 1.00 0.00 C ATOM 466 OE1 GLU A 29 -3.277 5.598 -0.397 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.892 6.493 -1.523 1.00 0.00 O ATOM 0 H GLU A 29 -0.353 3.492 -3.807 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.395 4.438 -1.366 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.171 4.382 -4.144 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.536 3.848 -3.183 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.972 6.413 -2.644 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.445 6.347 -3.592 1.00 0.00 H new ATOM 474 N ARG A 30 -3.092 2.833 -0.425 1.00 0.00 N ATOM 475 CA ARG A 30 -3.685 1.898 0.539 1.00 0.00 C ATOM 476 C ARG A 30 -5.199 2.101 0.746 1.00 0.00 C ATOM 477 O ARG A 30 -5.728 3.139 0.336 1.00 0.00 O ATOM 478 CB ARG A 30 -2.832 1.877 1.821 1.00 0.00 C ATOM 479 CG ARG A 30 -2.542 3.158 2.603 1.00 0.00 C ATOM 480 CD ARG A 30 -3.767 3.967 3.047 1.00 0.00 C ATOM 481 NE ARG A 30 -4.160 4.973 2.050 1.00 0.00 N ATOM 482 CZ ARG A 30 -5.173 5.815 2.113 1.00 0.00 C ATOM 483 NH1 ARG A 30 -6.108 5.715 3.022 1.00 0.00 N ATOM 484 NH2 ARG A 30 -5.279 6.762 1.216 1.00 0.00 N ATOM 0 H ARG A 30 -3.346 3.800 -0.225 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.653 0.890 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.314 1.185 2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.869 1.442 1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.964 2.896 3.489 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.911 3.800 1.989 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.602 3.290 3.226 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.550 4.462 3.994 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.582 5.026 1.211 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.069 4.967 3.714 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.876 6.385 3.039 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.582 6.844 0.476 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.059 7.418 1.257 1.00 0.00 H new ATOM 498 N PRO A 31 -5.939 1.103 1.276 1.00 0.00 N ATOM 499 CA PRO A 31 -7.382 1.185 1.502 1.00 0.00 C ATOM 500 C PRO A 31 -7.889 2.431 2.247 1.00 0.00 C ATOM 501 O PRO A 31 -7.164 3.116 2.973 1.00 0.00 O ATOM 502 CB PRO A 31 -7.762 -0.086 2.268 1.00 0.00 C ATOM 503 CG PRO A 31 -6.714 -1.089 1.812 1.00 0.00 C ATOM 504 CD PRO A 31 -5.467 -0.220 1.665 1.00 0.00 C ATOM 0 HA PRO A 31 -7.862 1.274 0.527 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.730 0.068 3.347 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.771 -0.418 2.023 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.570 -1.885 2.542 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.990 -1.565 0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.911 -0.175 2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.793 -0.630 0.913 1.00 0.00 H new ATOM 512 N SER A 32 -9.194 2.650 2.061 1.00 0.00 N ATOM 513 CA SER A 32 -10.066 3.711 2.586 1.00 0.00 C ATOM 514 C SER A 32 -11.368 3.629 1.785 1.00 0.00 C ATOM 515 O SER A 32 -11.549 4.379 0.821 1.00 0.00 O ATOM 516 CB SER A 32 -9.449 5.121 2.511 1.00 0.00 C ATOM 517 OG SER A 32 -9.164 5.494 1.174 1.00 0.00 O ATOM 0 H SER A 32 -9.729 2.014 1.470 1.00 0.00 H new ATOM 0 HA SER A 32 -10.230 3.551 3.652 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.135 5.843 2.953 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.533 5.150 3.101 1.00 0.00 H new ATOM 0 HG SER A 32 -9.970 5.389 0.626 1.00 0.00 H new ATOM 523 N GLY A 33 -12.212 2.658 2.153 1.00 0.00 N ATOM 524 CA GLY A 33 -13.399 2.256 1.394 1.00 0.00 C ATOM 525 C GLY A 33 -13.029 1.304 0.260 1.00 0.00 C ATOM 526 O GLY A 33 -13.727 1.333 -0.775 1.00 0.00 O ATOM 527 OXT GLY A 33 -12.017 0.574 0.379 1.00 0.00 O ATOM 0 H GLY A 33 -12.084 2.117 3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.114 1.773 2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -13.890 3.139 0.986 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.488 1.569 -1.264 1.00 0.00 C HETATM 533 C2 NAG A 101 11.989 2.856 -1.959 1.00 0.00 C HETATM 534 C3 NAG A 101 10.940 2.386 -2.983 1.00 0.00 C HETATM 535 C4 NAG A 101 11.653 1.535 -4.027 1.00 0.00 C HETATM 536 C5 NAG A 101 12.296 0.301 -3.385 1.00 0.00 C HETATM 537 C6 NAG A 101 13.121 -0.551 -4.348 1.00 0.00 C HETATM 538 C7 NAG A 101 11.208 5.100 -1.312 1.00 0.00 C HETATM 539 C8 NAG A 101 10.732 6.004 -0.166 1.00 0.00 C HETATM 540 N2 NAG A 101 11.436 3.823 -1.009 1.00 0.00 N HETATM 541 O3 NAG A 101 10.320 3.492 -3.688 1.00 0.00 O HETATM 542 O4 NAG A 101 10.651 1.132 -4.965 1.00 0.00 O HETATM 543 O5 NAG A 101 13.167 0.729 -2.257 1.00 0.00 O HETATM 544 O6 NAG A 101 14.359 0.127 -4.597 1.00 0.00 O HETATM 545 O7 NAG A 101 11.343 5.510 -2.464 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.663 0.565 -3.775 1.00 0.00 H new HETATM 0 HO4 NAG A 101 10.124 0.398 -4.586 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.863 4.299 -3.572 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.214 3.502 -0.067 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.792 5.622 0.233 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.483 6.016 0.624 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.582 7.017 -0.540 1.00 0.00 H new HETATM 0 H62 NAG A 101 13.306 -1.536 -3.920 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.578 -0.705 -5.280 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.471 -0.325 -3.045 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.453 2.100 -4.506 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.167 1.841 -2.441 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.809 3.388 -2.442 1.00 0.00 H new