USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 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 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 141:sc= -0.276 (180deg=-1.79!) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 12 GLN : amide:sc= -3.18! C(o=-3.2!,f=-7.8!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0677 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 28 MET CE :methyl -147:sc= 0 (180deg=-0.0359) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 166:sc= -1.56 (180deg=-1.89!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0.25) USER MOD Single : A 38 LYS NZ :NH3+ -141:sc= -0.543 (180deg=-2.32!) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 13.904 -1.129 0.277 1.00 0.00 C HETATM 2 O1 SIN A 0 13.079 -0.288 -0.041 1.00 0.00 O HETATM 3 O2 SIN A 0 13.665 -2.322 0.362 1.00 0.00 O HETATM 4 C2 SIN A 0 15.310 -0.651 0.644 1.00 0.00 C HETATM 5 C3 SIN A 0 15.249 0.803 1.115 1.00 0.00 C HETATM 6 C4 SIN A 0 14.267 0.920 2.282 1.00 0.00 C HETATM 7 O3 SIN A 0 13.071 0.785 2.114 1.00 0.00 O HETATM 0 H32 SIN A 0 16.239 1.138 1.424 1.00 0.00 H new HETATM 0 H31 SIN A 0 14.935 1.449 0.295 1.00 0.00 H new HETATM 0 H22 SIN A 0 15.726 -1.282 1.430 1.00 0.00 H new HETATM 0 H21 SIN A 0 15.971 -0.738 -0.218 1.00 0.00 H new ATOM 12 N ASP A 1 14.769 1.049 3.480 1.00 0.00 N ATOM 13 CA ASP A 1 13.867 1.069 4.664 1.00 0.00 C ATOM 14 C ASP A 1 12.951 2.293 4.588 1.00 0.00 C ATOM 15 O ASP A 1 11.793 2.236 4.950 1.00 0.00 O ATOM 16 CB ASP A 1 14.707 1.137 5.942 1.00 0.00 C ATOM 17 CG ASP A 1 13.801 0.944 7.160 1.00 0.00 C ATOM 18 OD1 ASP A 1 13.103 -0.055 7.203 1.00 0.00 O ATOM 19 OD2 ASP A 1 13.822 1.800 8.030 1.00 0.00 O ATOM 0 H3 ASP A 1 15.391 0.217 3.532 1.00 0.00 H new ATOM 0 HA ASP A 1 13.261 0.163 4.675 1.00 0.00 H new ATOM 0 HB2 ASP A 1 15.479 0.367 5.924 1.00 0.00 H new ATOM 0 HB3 ASP A 1 15.217 2.098 6.004 1.00 0.00 H new ATOM 24 N TRP A 2 13.463 3.402 4.127 1.00 0.00 N ATOM 25 CA TRP A 2 12.628 4.629 4.034 1.00 0.00 C ATOM 26 C TRP A 2 11.396 4.363 3.167 1.00 0.00 C ATOM 27 O TRP A 2 10.304 4.798 3.471 1.00 0.00 O ATOM 28 CB TRP A 2 13.442 5.759 3.403 1.00 0.00 C ATOM 29 CG TRP A 2 13.639 5.455 1.958 1.00 0.00 C ATOM 30 CD1 TRP A 2 14.505 4.542 1.484 1.00 0.00 C ATOM 31 CD2 TRP A 2 12.961 6.024 0.801 1.00 0.00 C ATOM 32 NE1 TRP A 2 14.419 4.516 0.103 1.00 0.00 N ATOM 33 CE2 TRP A 2 13.478 5.414 -0.365 1.00 0.00 C ATOM 34 CE3 TRP A 2 11.962 7.004 0.653 1.00 0.00 C ATOM 35 CZ2 TRP A 2 13.017 5.764 -1.637 1.00 0.00 C ATOM 36 CZ3 TRP A 2 11.496 7.358 -0.624 1.00 0.00 C ATOM 37 CH2 TRP A 2 12.022 6.739 -1.766 1.00 0.00 C ATOM 0 H TRP A 2 14.427 3.509 3.810 1.00 0.00 H new ATOM 0 HA TRP A 2 12.312 4.914 5.038 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.924 6.710 3.522 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.405 5.856 3.904 1.00 0.00 H new ATOM 0 HD1 TRP A 2 15.161 3.929 2.084 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.980 3.910 -0.495 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.551 7.487 1.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.426 5.285 -2.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.729 8.111 -0.726 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.659 7.015 -2.745 1.00 0.00 H new ATOM 48 N LEU A 3 11.571 3.671 2.077 1.00 0.00 N ATOM 49 CA LEU A 3 10.420 3.392 1.173 1.00 0.00 C ATOM 50 C LEU A 3 9.253 2.820 1.978 1.00 0.00 C ATOM 51 O LEU A 3 8.105 2.971 1.615 1.00 0.00 O ATOM 52 CB LEU A 3 10.845 2.391 0.098 1.00 0.00 C ATOM 53 CG LEU A 3 11.232 3.149 -1.172 1.00 0.00 C ATOM 54 CD1 LEU A 3 12.586 2.647 -1.677 1.00 0.00 C ATOM 55 CD2 LEU A 3 10.169 2.915 -2.247 1.00 0.00 C ATOM 0 H LEU A 3 12.464 3.285 1.772 1.00 0.00 H new ATOM 0 HA LEU A 3 10.103 4.321 0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.687 1.796 0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.031 1.698 -0.112 1.00 0.00 H new ATOM 0 HG LEU A 3 11.301 4.214 -0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.860 3.188 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 3 13.344 2.813 -0.911 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.520 1.582 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.443 3.455 -3.153 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.101 1.849 -2.466 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.204 3.274 -1.889 1.00 0.00 H new ATOM 67 N LYS A 4 9.533 2.168 3.070 1.00 0.00 N ATOM 68 CA LYS A 4 8.431 1.597 3.892 1.00 0.00 C ATOM 69 C LYS A 4 7.547 2.736 4.398 1.00 0.00 C ATOM 70 O LYS A 4 6.335 2.661 4.366 1.00 0.00 O ATOM 71 CB LYS A 4 9.020 0.841 5.084 1.00 0.00 C ATOM 72 CG LYS A 4 8.224 -0.444 5.320 1.00 0.00 C ATOM 73 CD LYS A 4 9.006 -1.637 4.767 1.00 0.00 C ATOM 74 CE LYS A 4 9.425 -2.551 5.919 1.00 0.00 C ATOM 75 NZ LYS A 4 8.228 -2.906 6.732 1.00 0.00 N ATOM 0 H LYS A 4 10.474 2.006 3.429 1.00 0.00 H new ATOM 0 HA LYS A 4 7.839 0.910 3.288 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.067 0.603 4.895 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.991 1.468 5.975 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.039 -0.579 6.386 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.251 -0.376 4.834 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.392 -2.189 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.886 -1.289 4.226 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.894 -3.454 5.529 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.166 -2.051 6.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.291 -3.902 7.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.188 -2.298 7.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.368 -2.767 6.163 1.00 0.00 H new ATOM 89 N ALA A 5 8.151 3.791 4.866 1.00 0.00 N ATOM 90 CA ALA A 5 7.361 4.944 5.379 1.00 0.00 C ATOM 91 C ALA A 5 6.781 5.741 4.206 1.00 0.00 C ATOM 92 O ALA A 5 5.717 6.320 4.307 1.00 0.00 O ATOM 93 CB ALA A 5 8.276 5.847 6.207 1.00 0.00 C ATOM 0 H ALA A 5 9.163 3.905 4.916 1.00 0.00 H new ATOM 0 HA ALA A 5 6.543 4.577 5.999 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.705 6.694 6.586 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.685 5.281 7.044 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.091 6.210 5.582 1.00 0.00 H new ATOM 99 N ARG A 6 7.471 5.787 3.097 1.00 0.00 N ATOM 100 CA ARG A 6 6.956 6.556 1.934 1.00 0.00 C ATOM 101 C ARG A 6 6.026 5.675 1.091 1.00 0.00 C ATOM 102 O ARG A 6 5.412 6.131 0.147 1.00 0.00 O ATOM 103 CB ARG A 6 8.137 7.058 1.085 1.00 0.00 C ATOM 104 CG ARG A 6 8.569 5.990 0.072 1.00 0.00 C ATOM 105 CD ARG A 6 7.962 6.311 -1.296 1.00 0.00 C ATOM 106 NE ARG A 6 7.011 5.232 -1.686 1.00 0.00 N ATOM 107 CZ ARG A 6 6.448 5.254 -2.864 1.00 0.00 C ATOM 108 NH1 ARG A 6 6.993 5.932 -3.836 1.00 0.00 N ATOM 109 NH2 ARG A 6 5.338 4.598 -3.068 1.00 0.00 N ATOM 0 H ARG A 6 8.368 5.325 2.949 1.00 0.00 H new ATOM 0 HA ARG A 6 6.387 7.414 2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.852 7.970 0.560 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.976 7.312 1.733 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.656 5.959 0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.243 5.005 0.405 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.445 7.270 -1.260 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.751 6.402 -2.043 1.00 0.00 H new ATOM 0 HE ARG A 6 6.800 4.477 -1.033 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.860 6.446 -3.676 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.553 5.949 -4.756 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.911 4.069 -2.308 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.897 4.615 -3.988 1.00 0.00 H new ATOM 123 N VAL A 7 5.916 4.417 1.423 1.00 0.00 N ATOM 124 CA VAL A 7 5.029 3.518 0.642 1.00 0.00 C ATOM 125 C VAL A 7 3.622 3.545 1.246 1.00 0.00 C ATOM 126 O VAL A 7 2.633 3.468 0.545 1.00 0.00 O ATOM 127 CB VAL A 7 5.589 2.089 0.678 1.00 0.00 C ATOM 128 CG1 VAL A 7 4.490 1.084 0.318 1.00 0.00 C ATOM 129 CG2 VAL A 7 6.731 1.967 -0.334 1.00 0.00 C ATOM 0 H VAL A 7 6.404 3.976 2.203 1.00 0.00 H new ATOM 0 HA VAL A 7 4.981 3.856 -0.393 1.00 0.00 H new ATOM 0 HB VAL A 7 5.956 1.876 1.682 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.898 0.073 0.346 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.673 1.166 1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.117 1.297 -0.684 1.00 0.00 H new ATOM 0 HG21 VAL A 7 7.131 0.953 -0.311 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.356 2.187 -1.334 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.520 2.674 -0.079 1.00 0.00 H new ATOM 139 N GLU A 8 3.526 3.651 2.543 1.00 0.00 N ATOM 140 CA GLU A 8 2.185 3.680 3.191 1.00 0.00 C ATOM 141 C GLU A 8 1.446 4.958 2.786 1.00 0.00 C ATOM 142 O GLU A 8 0.339 4.915 2.288 1.00 0.00 O ATOM 143 CB GLU A 8 2.356 3.646 4.712 1.00 0.00 C ATOM 144 CG GLU A 8 2.795 2.245 5.144 1.00 0.00 C ATOM 145 CD GLU A 8 3.172 2.260 6.627 1.00 0.00 C ATOM 146 OE1 GLU A 8 3.127 3.326 7.219 1.00 0.00 O ATOM 147 OE2 GLU A 8 3.500 1.205 7.145 1.00 0.00 O ATOM 0 H GLU A 8 4.318 3.719 3.182 1.00 0.00 H new ATOM 0 HA GLU A 8 1.607 2.814 2.870 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.097 4.383 5.022 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.418 3.912 5.200 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.990 1.531 4.970 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.645 1.919 4.545 1.00 0.00 H new ATOM 154 N GLN A 9 2.049 6.096 2.997 1.00 0.00 N ATOM 155 CA GLN A 9 1.383 7.374 2.627 1.00 0.00 C ATOM 156 C GLN A 9 1.156 7.422 1.114 1.00 0.00 C ATOM 157 O GLN A 9 0.406 8.238 0.616 1.00 0.00 O ATOM 158 CB GLN A 9 2.271 8.548 3.044 1.00 0.00 C ATOM 159 CG GLN A 9 3.602 8.471 2.293 1.00 0.00 C ATOM 160 CD GLN A 9 4.415 9.738 2.565 1.00 0.00 C ATOM 161 OE1 GLN A 9 4.177 10.430 3.535 1.00 0.00 O ATOM 162 NE2 GLN A 9 5.371 10.074 1.743 1.00 0.00 N ATOM 0 H GLN A 9 2.976 6.195 3.411 1.00 0.00 H new ATOM 0 HA GLN A 9 0.422 7.440 3.137 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.771 9.492 2.825 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.446 8.522 4.120 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.161 7.592 2.612 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.423 8.364 1.223 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.571 9.493 0.929 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.918 10.917 1.915 1.00 0.00 H new ATOM 171 N GLU A 10 1.803 6.562 0.378 1.00 0.00 N ATOM 172 CA GLU A 10 1.628 6.566 -1.098 1.00 0.00 C ATOM 173 C GLU A 10 0.362 5.791 -1.471 1.00 0.00 C ATOM 174 O GLU A 10 -0.475 6.269 -2.211 1.00 0.00 O ATOM 175 CB GLU A 10 2.841 5.908 -1.758 1.00 0.00 C ATOM 176 CG GLU A 10 2.917 6.333 -3.225 1.00 0.00 C ATOM 177 CD GLU A 10 2.328 5.232 -4.108 1.00 0.00 C ATOM 178 OE1 GLU A 10 2.792 4.108 -4.009 1.00 0.00 O ATOM 179 OE2 GLU A 10 1.421 5.531 -4.868 1.00 0.00 O ATOM 0 H GLU A 10 2.446 5.856 0.737 1.00 0.00 H new ATOM 0 HA GLU A 10 1.536 7.595 -1.446 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.753 6.198 -1.237 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.763 4.823 -1.686 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.370 7.264 -3.373 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.953 6.524 -3.506 1.00 0.00 H new ATOM 186 N LEU A 11 0.220 4.594 -0.972 1.00 0.00 N ATOM 187 CA LEU A 11 -0.984 3.784 -1.303 1.00 0.00 C ATOM 188 C LEU A 11 -2.233 4.441 -0.710 1.00 0.00 C ATOM 189 O LEU A 11 -3.330 4.262 -1.200 1.00 0.00 O ATOM 190 CB LEU A 11 -0.822 2.376 -0.726 1.00 0.00 C ATOM 191 CG LEU A 11 0.364 1.684 -1.398 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.655 0.361 -0.688 1.00 0.00 C ATOM 193 CD2 LEU A 11 0.029 1.411 -2.866 1.00 0.00 C ATOM 0 H LEU A 11 0.888 4.142 -0.348 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.093 3.726 -2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.664 2.429 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.732 1.799 -0.886 1.00 0.00 H new ATOM 0 HG LEU A 11 1.241 2.328 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.501 -0.131 -1.168 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.894 0.554 0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.222 -0.284 -0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.874 0.918 -3.346 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.849 0.767 -2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.177 2.353 -3.373 1.00 0.00 H new ATOM 205 N GLN A 12 -2.079 5.198 0.341 1.00 0.00 N ATOM 206 CA GLN A 12 -3.262 5.861 0.958 1.00 0.00 C ATOM 207 C GLN A 12 -4.029 6.638 -0.114 1.00 0.00 C ATOM 208 O GLN A 12 -5.193 6.951 0.046 1.00 0.00 O ATOM 209 CB GLN A 12 -2.795 6.826 2.050 1.00 0.00 C ATOM 210 CG GLN A 12 -2.022 7.983 1.414 1.00 0.00 C ATOM 211 CD GLN A 12 -2.948 9.189 1.250 1.00 0.00 C ATOM 212 OE1 GLN A 12 -4.080 9.048 0.833 1.00 0.00 O ATOM 213 NE2 GLN A 12 -2.511 10.378 1.565 1.00 0.00 N ATOM 0 H GLN A 12 -1.187 5.386 0.799 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.914 5.105 1.395 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.653 7.209 2.603 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.162 6.302 2.766 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.168 8.249 2.037 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.627 7.680 0.444 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.560 10.496 1.915 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.120 11.189 1.461 1.00 0.00 H new ATOM 222 N ALA A 13 -3.388 6.952 -1.206 1.00 0.00 N ATOM 223 CA ALA A 13 -4.077 7.707 -2.287 1.00 0.00 C ATOM 224 C ALA A 13 -5.256 6.886 -2.816 1.00 0.00 C ATOM 225 O ALA A 13 -6.369 7.366 -2.902 1.00 0.00 O ATOM 226 CB ALA A 13 -3.088 7.971 -3.422 1.00 0.00 C ATOM 0 H ALA A 13 -2.414 6.717 -1.396 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.447 8.654 -1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.587 8.524 -4.218 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.249 8.555 -3.045 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.722 7.022 -3.814 1.00 0.00 H new ATOM 232 N LEU A 14 -5.020 5.653 -3.173 1.00 0.00 N ATOM 233 CA LEU A 14 -6.127 4.805 -3.698 1.00 0.00 C ATOM 234 C LEU A 14 -7.044 4.391 -2.545 1.00 0.00 C ATOM 235 O LEU A 14 -8.190 4.041 -2.746 1.00 0.00 O ATOM 236 CB LEU A 14 -5.543 3.556 -4.362 1.00 0.00 C ATOM 237 CG LEU A 14 -4.879 2.675 -3.303 1.00 0.00 C ATOM 238 CD1 LEU A 14 -5.397 1.242 -3.432 1.00 0.00 C ATOM 239 CD2 LEU A 14 -3.362 2.687 -3.508 1.00 0.00 C ATOM 0 H LEU A 14 -4.109 5.197 -3.124 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.701 5.370 -4.432 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.331 3.000 -4.870 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.814 3.842 -5.121 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.116 3.060 -2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.923 0.615 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.477 1.231 -3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.160 0.857 -4.424 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.888 2.059 -2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.126 2.303 -4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.991 3.708 -3.416 1.00 0.00 H new ATOM 251 N GLU A 15 -6.550 4.430 -1.337 1.00 0.00 N ATOM 252 CA GLU A 15 -7.395 4.040 -0.173 1.00 0.00 C ATOM 253 C GLU A 15 -8.079 5.283 0.402 1.00 0.00 C ATOM 254 O GLU A 15 -8.874 5.198 1.317 1.00 0.00 O ATOM 255 CB GLU A 15 -6.517 3.398 0.904 1.00 0.00 C ATOM 256 CG GLU A 15 -7.404 2.782 1.987 1.00 0.00 C ATOM 257 CD GLU A 15 -7.233 3.562 3.292 1.00 0.00 C ATOM 258 OE1 GLU A 15 -6.637 4.626 3.250 1.00 0.00 O ATOM 259 OE2 GLU A 15 -7.702 3.083 4.312 1.00 0.00 O ATOM 0 H GLU A 15 -5.598 4.715 -1.106 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.152 3.326 -0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.881 2.632 0.460 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.856 4.146 1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.447 2.803 1.673 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.138 1.736 2.139 1.00 0.00 H new ATOM 266 N ALA A 16 -7.775 6.438 -0.125 1.00 0.00 N ATOM 267 CA ALA A 16 -8.406 7.683 0.392 1.00 0.00 C ATOM 268 C ALA A 16 -9.785 7.864 -0.246 1.00 0.00 C ATOM 269 O ALA A 16 -10.616 8.597 0.252 1.00 0.00 O ATOM 270 CB ALA A 16 -7.523 8.883 0.043 1.00 0.00 C ATOM 0 H ALA A 16 -7.116 6.572 -0.892 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.515 7.611 1.474 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.984 9.796 0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.541 8.757 0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.415 8.952 -1.039 1.00 0.00 H new ATOM 276 N ARG A 17 -10.035 7.205 -1.344 1.00 0.00 N ATOM 277 CA ARG A 17 -11.362 7.345 -2.009 1.00 0.00 C ATOM 278 C ARG A 17 -11.457 6.360 -3.176 1.00 0.00 C ATOM 279 O ARG A 17 -11.248 6.715 -4.319 1.00 0.00 O ATOM 280 CB ARG A 17 -11.521 8.774 -2.534 1.00 0.00 C ATOM 281 CG ARG A 17 -10.342 9.119 -3.446 1.00 0.00 C ATOM 282 CD ARG A 17 -10.856 9.829 -4.700 1.00 0.00 C ATOM 283 NE ARG A 17 -10.491 11.272 -4.638 1.00 0.00 N ATOM 284 CZ ARG A 17 -10.780 11.973 -3.576 1.00 0.00 C ATOM 285 NH1 ARG A 17 -12.026 12.207 -3.268 1.00 0.00 N ATOM 286 NH2 ARG A 17 -9.822 12.439 -2.821 1.00 0.00 N ATOM 0 H ARG A 17 -9.380 6.577 -1.809 1.00 0.00 H new ATOM 0 HA ARG A 17 -12.152 7.131 -1.289 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -12.458 8.869 -3.083 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -11.567 9.475 -1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.635 9.758 -2.917 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.806 8.212 -3.723 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.426 9.372 -5.592 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.938 9.719 -4.775 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.015 11.712 -5.426 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.774 11.842 -3.857 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.252 12.755 -2.438 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.848 12.255 -3.061 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.048 12.987 -1.991 1.00 0.00 H new ATOM 300 N GLY A 18 -11.771 5.124 -2.897 1.00 0.00 N ATOM 301 CA GLY A 18 -11.879 4.118 -3.992 1.00 0.00 C ATOM 302 C GLY A 18 -13.275 3.495 -3.980 1.00 0.00 C ATOM 303 O GLY A 18 -14.153 3.927 -3.260 1.00 0.00 O ATOM 0 H GLY A 18 -11.957 4.768 -1.960 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.690 4.592 -4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.123 3.343 -3.864 1.00 0.00 H new ATOM 307 N THR A 19 -13.488 2.480 -4.773 1.00 0.00 N ATOM 308 CA THR A 19 -14.825 1.829 -4.807 1.00 0.00 C ATOM 309 C THR A 19 -14.865 0.696 -3.780 1.00 0.00 C ATOM 310 O THR A 19 -14.964 0.927 -2.591 1.00 0.00 O ATOM 311 CB THR A 19 -15.088 1.283 -6.215 1.00 0.00 C ATOM 312 OG1 THR A 19 -13.873 0.791 -6.764 1.00 0.00 O ATOM 313 CG2 THR A 19 -15.636 2.401 -7.105 1.00 0.00 C ATOM 0 H THR A 19 -12.792 2.074 -5.399 1.00 0.00 H new ATOM 0 HA THR A 19 -15.598 2.556 -4.560 1.00 0.00 H new ATOM 0 HB THR A 19 -15.817 0.475 -6.161 1.00 0.00 H new ATOM 0 HG1 THR A 19 -14.039 0.440 -7.664 1.00 0.00 H new ATOM 0 HG21 THR A 19 -15.822 2.011 -8.106 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.568 2.778 -6.683 1.00 0.00 H new ATOM 0 HG23 THR A 19 -14.909 3.211 -7.161 1.00 0.00 H new ATOM 321 N ASP A 20 -14.786 -0.522 -4.224 1.00 0.00 N ATOM 322 CA ASP A 20 -14.818 -1.669 -3.272 1.00 0.00 C ATOM 323 C ASP A 20 -13.390 -2.014 -2.842 1.00 0.00 C ATOM 324 O ASP A 20 -12.956 -3.143 -2.947 1.00 0.00 O ATOM 325 CB ASP A 20 -15.452 -2.883 -3.955 1.00 0.00 C ATOM 326 CG ASP A 20 -16.942 -2.622 -4.183 1.00 0.00 C ATOM 327 OD1 ASP A 20 -17.302 -1.469 -4.354 1.00 0.00 O ATOM 328 OD2 ASP A 20 -17.698 -3.580 -4.181 1.00 0.00 O ATOM 0 H ASP A 20 -14.700 -0.778 -5.208 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.407 -1.397 -2.396 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -14.957 -3.078 -4.906 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -15.318 -3.771 -3.338 1.00 0.00 H new ATOM 333 N SER A 21 -12.655 -1.048 -2.361 1.00 0.00 N ATOM 334 CA SER A 21 -11.259 -1.318 -1.929 1.00 0.00 C ATOM 335 C SER A 21 -11.247 -1.812 -0.480 1.00 0.00 C ATOM 336 O SER A 21 -10.233 -1.771 0.189 1.00 0.00 O ATOM 337 CB SER A 21 -10.435 -0.034 -2.036 1.00 0.00 C ATOM 338 OG SER A 21 -9.927 0.089 -3.358 1.00 0.00 O ATOM 0 H SER A 21 -12.964 -0.082 -2.249 1.00 0.00 H new ATOM 0 HA SER A 21 -10.828 -2.085 -2.572 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.053 0.830 -1.790 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.614 -0.054 -1.319 1.00 0.00 H new ATOM 0 HG SER A 21 -9.400 0.912 -3.431 1.00 0.00 H new ATOM 344 N ASN A 22 -12.362 -2.281 0.013 1.00 0.00 N ATOM 345 CA ASN A 22 -12.402 -2.776 1.417 1.00 0.00 C ATOM 346 C ASN A 22 -12.083 -4.271 1.436 1.00 0.00 C ATOM 347 O ASN A 22 -12.441 -4.983 2.353 1.00 0.00 O ATOM 348 CB ASN A 22 -13.796 -2.544 2.004 1.00 0.00 C ATOM 349 CG ASN A 22 -14.272 -1.134 1.647 1.00 0.00 C ATOM 350 OD1 ASN A 22 -14.955 -0.942 0.661 1.00 0.00 O ATOM 351 ND2 ASN A 22 -13.939 -0.133 2.415 1.00 0.00 N ATOM 0 H ASN A 22 -13.244 -2.342 -0.495 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.665 -2.237 2.013 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -14.494 -3.285 1.614 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.772 -2.668 3.087 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -14.252 0.811 2.187 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.366 -0.294 3.243 1.00 0.00 H new ATOM 358 N ALA A 23 -11.412 -4.750 0.428 1.00 0.00 N ATOM 359 CA ALA A 23 -11.067 -6.193 0.377 1.00 0.00 C ATOM 360 C ALA A 23 -9.559 -6.351 0.178 1.00 0.00 C ATOM 361 O ALA A 23 -8.909 -7.118 0.862 1.00 0.00 O ATOM 362 CB ALA A 23 -11.806 -6.846 -0.790 1.00 0.00 C ATOM 0 H ALA A 23 -11.087 -4.199 -0.367 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.360 -6.672 1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.556 -7.906 -0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.881 -6.732 -0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.509 -6.366 -1.723 1.00 0.00 H new ATOM 368 N GLU A 24 -8.996 -5.633 -0.755 1.00 0.00 N ATOM 369 CA GLU A 24 -7.533 -5.743 -0.999 1.00 0.00 C ATOM 370 C GLU A 24 -6.770 -5.299 0.251 1.00 0.00 C ATOM 371 O GLU A 24 -5.579 -5.507 0.367 1.00 0.00 O ATOM 372 CB GLU A 24 -7.143 -4.849 -2.178 1.00 0.00 C ATOM 373 CG GLU A 24 -7.409 -5.587 -3.491 1.00 0.00 C ATOM 374 CD GLU A 24 -6.181 -6.418 -3.867 1.00 0.00 C ATOM 375 OE1 GLU A 24 -5.109 -5.843 -3.969 1.00 0.00 O ATOM 376 OE2 GLU A 24 -6.332 -7.614 -4.048 1.00 0.00 O ATOM 0 H GLU A 24 -9.488 -4.975 -1.359 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.282 -6.778 -1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.714 -3.921 -2.148 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.090 -4.577 -2.109 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.281 -6.233 -3.387 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.634 -4.873 -4.283 1.00 0.00 H new ATOM 383 N LEU A 25 -7.446 -4.687 1.185 1.00 0.00 N ATOM 384 CA LEU A 25 -6.758 -4.228 2.425 1.00 0.00 C ATOM 385 C LEU A 25 -5.809 -5.321 2.920 1.00 0.00 C ATOM 386 O LEU A 25 -4.725 -5.047 3.394 1.00 0.00 O ATOM 387 CB LEU A 25 -7.799 -3.926 3.505 1.00 0.00 C ATOM 388 CG LEU A 25 -8.239 -2.465 3.394 1.00 0.00 C ATOM 389 CD1 LEU A 25 -9.766 -2.386 3.424 1.00 0.00 C ATOM 390 CD2 LEU A 25 -7.665 -1.671 4.570 1.00 0.00 C ATOM 0 H LEU A 25 -8.445 -4.485 1.143 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.187 -3.325 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.659 -4.586 3.391 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.380 -4.117 4.493 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.873 -2.046 2.457 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.078 -1.345 3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.176 -2.952 2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.134 -2.805 4.361 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.977 -0.630 4.493 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.032 -2.091 5.506 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.577 -1.726 4.549 1.00 0.00 H new ATOM 402 N ARG A 26 -6.205 -6.560 2.811 1.00 0.00 N ATOM 403 CA ARG A 26 -5.320 -7.666 3.273 1.00 0.00 C ATOM 404 C ARG A 26 -4.127 -7.788 2.323 1.00 0.00 C ATOM 405 O ARG A 26 -2.993 -7.886 2.746 1.00 0.00 O ATOM 406 CB ARG A 26 -6.106 -8.979 3.284 1.00 0.00 C ATOM 407 CG ARG A 26 -7.440 -8.769 4.005 1.00 0.00 C ATOM 408 CD ARG A 26 -7.256 -9.019 5.504 1.00 0.00 C ATOM 409 NE ARG A 26 -7.163 -7.714 6.219 1.00 0.00 N ATOM 410 CZ ARG A 26 -8.248 -7.107 6.618 1.00 0.00 C ATOM 411 NH1 ARG A 26 -9.418 -7.521 6.212 1.00 0.00 N ATOM 412 NH2 ARG A 26 -8.162 -6.083 7.423 1.00 0.00 N ATOM 0 H ARG A 26 -7.101 -6.853 2.423 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.963 -7.453 4.280 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.282 -9.319 2.263 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.529 -9.757 3.784 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.801 -7.754 3.836 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.193 -9.446 3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.093 -9.599 5.892 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.354 -9.606 5.677 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.250 -7.295 6.397 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.486 -8.320 5.582 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.264 -7.045 6.525 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.248 -5.758 7.739 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.009 -5.608 7.736 1.00 0.00 H new ATOM 426 N ALA A 27 -4.374 -7.779 1.042 1.00 0.00 N ATOM 427 CA ALA A 27 -3.257 -7.888 0.068 1.00 0.00 C ATOM 428 C ALA A 27 -2.440 -6.594 0.084 1.00 0.00 C ATOM 429 O ALA A 27 -1.411 -6.489 -0.553 1.00 0.00 O ATOM 430 CB ALA A 27 -3.822 -8.117 -1.335 1.00 0.00 C ATOM 0 H ALA A 27 -5.303 -7.701 0.629 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.617 -8.727 0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.002 -8.197 -2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.404 -9.038 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.463 -7.279 -1.610 1.00 0.00 H new ATOM 436 N MET A 28 -2.891 -5.606 0.810 1.00 0.00 N ATOM 437 CA MET A 28 -2.143 -4.319 0.867 1.00 0.00 C ATOM 438 C MET A 28 -0.893 -4.496 1.730 1.00 0.00 C ATOM 439 O MET A 28 0.179 -4.036 1.388 1.00 0.00 O ATOM 440 CB MET A 28 -3.038 -3.239 1.479 1.00 0.00 C ATOM 441 CG MET A 28 -2.348 -1.878 1.369 1.00 0.00 C ATOM 442 SD MET A 28 -3.011 -0.762 2.630 1.00 0.00 S ATOM 443 CE MET A 28 -1.957 -1.312 3.994 1.00 0.00 C ATOM 0 H MET A 28 -3.746 -5.636 1.366 1.00 0.00 H new ATOM 0 HA MET A 28 -1.850 -4.021 -0.140 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.999 -3.214 0.964 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.242 -3.471 2.524 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.272 -1.992 1.499 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.506 -1.457 0.376 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.508 -1.239 4.932 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.658 -2.347 3.828 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.069 -0.682 4.045 1.00 0.00 H new ATOM 453 N GLU A 29 -1.019 -5.161 2.846 1.00 0.00 N ATOM 454 CA GLU A 29 0.164 -5.367 3.727 1.00 0.00 C ATOM 455 C GLU A 29 1.148 -6.315 3.039 1.00 0.00 C ATOM 456 O GLU A 29 2.349 -6.177 3.162 1.00 0.00 O ATOM 457 CB GLU A 29 -0.289 -5.976 5.055 1.00 0.00 C ATOM 458 CG GLU A 29 -0.731 -4.861 6.004 1.00 0.00 C ATOM 459 CD GLU A 29 0.149 -4.876 7.256 1.00 0.00 C ATOM 460 OE1 GLU A 29 0.025 -5.810 8.031 1.00 0.00 O ATOM 461 OE2 GLU A 29 0.931 -3.954 7.418 1.00 0.00 O ATOM 0 H GLU A 29 -1.890 -5.570 3.185 1.00 0.00 H new ATOM 0 HA GLU A 29 0.651 -4.410 3.915 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.111 -6.672 4.886 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.525 -6.547 5.502 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.656 -3.894 5.506 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.777 -4.997 6.280 1.00 0.00 H new ATOM 468 N ALA A 30 0.648 -7.280 2.317 1.00 0.00 N ATOM 469 CA ALA A 30 1.546 -8.239 1.624 1.00 0.00 C ATOM 470 C ALA A 30 2.360 -7.504 0.556 1.00 0.00 C ATOM 471 O ALA A 30 3.574 -7.544 0.553 1.00 0.00 O ATOM 472 CB ALA A 30 0.700 -9.327 0.963 1.00 0.00 C ATOM 0 H ALA A 30 -0.349 -7.444 2.178 1.00 0.00 H new ATOM 0 HA ALA A 30 2.227 -8.689 2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.352 -10.035 0.452 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.121 -9.851 1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.022 -8.872 0.241 1.00 0.00 H new ATOM 478 N LYS A 31 1.702 -6.837 -0.353 1.00 0.00 N ATOM 479 CA LYS A 31 2.440 -6.106 -1.419 1.00 0.00 C ATOM 480 C LYS A 31 3.320 -5.026 -0.787 1.00 0.00 C ATOM 481 O LYS A 31 4.217 -4.498 -1.414 1.00 0.00 O ATOM 482 CB LYS A 31 1.442 -5.456 -2.380 1.00 0.00 C ATOM 483 CG LYS A 31 0.760 -4.274 -1.689 1.00 0.00 C ATOM 484 CD LYS A 31 -0.603 -4.022 -2.339 1.00 0.00 C ATOM 485 CE LYS A 31 -1.062 -2.596 -2.028 1.00 0.00 C ATOM 486 NZ LYS A 31 -2.413 -2.371 -2.617 1.00 0.00 N ATOM 0 H LYS A 31 0.686 -6.767 -0.402 1.00 0.00 H new ATOM 0 HA LYS A 31 3.068 -6.807 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.956 -5.117 -3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.696 -6.186 -2.695 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.635 -4.482 -0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.383 -3.383 -1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.536 -4.166 -3.417 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.334 -4.740 -1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.093 -2.439 -0.950 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.351 -1.877 -2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.727 -1.402 -2.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.369 -2.505 -3.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.087 -3.049 -2.208 1.00 0.00 H new ATOM 500 N LEU A 32 3.071 -4.693 0.450 1.00 0.00 N ATOM 501 CA LEU A 32 3.893 -3.647 1.120 1.00 0.00 C ATOM 502 C LEU A 32 5.373 -4.028 1.033 1.00 0.00 C ATOM 503 O LEU A 32 6.134 -3.437 0.292 1.00 0.00 O ATOM 504 CB LEU A 32 3.482 -3.539 2.590 1.00 0.00 C ATOM 505 CG LEU A 32 4.130 -2.302 3.211 1.00 0.00 C ATOM 506 CD1 LEU A 32 3.135 -1.141 3.193 1.00 0.00 C ATOM 507 CD2 LEU A 32 4.529 -2.607 4.657 1.00 0.00 C ATOM 0 H LEU A 32 2.334 -5.100 1.025 1.00 0.00 H new ATOM 0 HA LEU A 32 3.734 -2.689 0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.397 -3.474 2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.789 -4.434 3.131 1.00 0.00 H new ATOM 0 HG LEU A 32 5.016 -2.030 2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.597 -0.259 3.636 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.849 -0.923 2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.249 -1.413 3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.991 -1.725 5.101 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.642 -2.879 5.230 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.238 -3.435 4.672 1.00 0.00 H new ATOM 519 N LYS A 33 5.785 -5.010 1.786 1.00 0.00 N ATOM 520 CA LYS A 33 7.212 -5.431 1.752 1.00 0.00 C ATOM 521 C LYS A 33 7.524 -6.096 0.410 1.00 0.00 C ATOM 522 O LYS A 33 8.655 -6.435 0.124 1.00 0.00 O ATOM 523 CB LYS A 33 7.475 -6.424 2.886 1.00 0.00 C ATOM 524 CG LYS A 33 6.496 -7.594 2.777 1.00 0.00 C ATOM 525 CD LYS A 33 5.560 -7.594 3.987 1.00 0.00 C ATOM 526 CE LYS A 33 6.133 -8.503 5.075 1.00 0.00 C ATOM 527 NZ LYS A 33 7.617 -8.373 5.098 1.00 0.00 N ATOM 0 H LYS A 33 5.192 -5.540 2.425 1.00 0.00 H new ATOM 0 HA LYS A 33 7.849 -4.556 1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.501 -6.788 2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.361 -5.929 3.851 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.917 -7.513 1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.043 -8.536 2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.443 -6.580 4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.569 -7.940 3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.718 -8.232 6.046 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.851 -9.539 4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.989 -8.795 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.021 -8.866 4.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.878 -7.367 5.061 1.00 0.00 H new ATOM 541 N ALA A 34 6.532 -6.288 -0.416 1.00 0.00 N ATOM 542 CA ALA A 34 6.776 -6.932 -1.736 1.00 0.00 C ATOM 543 C ALA A 34 7.282 -5.883 -2.729 1.00 0.00 C ATOM 544 O ALA A 34 8.003 -6.189 -3.657 1.00 0.00 O ATOM 545 CB ALA A 34 5.472 -7.541 -2.254 1.00 0.00 C ATOM 0 H ALA A 34 5.563 -6.026 -0.233 1.00 0.00 H new ATOM 0 HA ALA A 34 7.524 -7.717 -1.626 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.649 -8.013 -3.220 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.113 -8.288 -1.546 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.723 -6.757 -2.365 1.00 0.00 H new ATOM 551 N GLU A 35 6.909 -4.647 -2.540 1.00 0.00 N ATOM 552 CA GLU A 35 7.366 -3.577 -3.470 1.00 0.00 C ATOM 553 C GLU A 35 8.706 -3.019 -2.985 1.00 0.00 C ATOM 554 O GLU A 35 9.553 -2.641 -3.770 1.00 0.00 O ATOM 555 CB GLU A 35 6.329 -2.452 -3.502 1.00 0.00 C ATOM 556 CG GLU A 35 6.542 -1.595 -4.751 1.00 0.00 C ATOM 557 CD GLU A 35 5.350 -0.654 -4.937 1.00 0.00 C ATOM 558 OE1 GLU A 35 4.228 -1.120 -4.817 1.00 0.00 O ATOM 559 OE2 GLU A 35 5.578 0.516 -5.195 1.00 0.00 O ATOM 0 H GLU A 35 6.306 -4.332 -1.780 1.00 0.00 H new ATOM 0 HA GLU A 35 7.484 -3.992 -4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.323 -2.871 -3.503 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.417 -1.837 -2.607 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.462 -1.018 -4.656 1.00 0.00 H new ATOM 0 HG3 GLU A 35 6.655 -2.233 -5.627 1.00 0.00 H new ATOM 566 N ILE A 36 8.902 -2.962 -1.696 1.00 0.00 N ATOM 567 CA ILE A 36 10.184 -2.425 -1.157 1.00 0.00 C ATOM 568 C ILE A 36 11.360 -3.017 -1.937 1.00 0.00 C ATOM 569 O ILE A 36 12.373 -2.376 -2.133 1.00 0.00 O ATOM 570 CB ILE A 36 10.312 -2.801 0.320 1.00 0.00 C ATOM 571 CG1 ILE A 36 10.255 -4.324 0.463 1.00 0.00 C ATOM 572 CG2 ILE A 36 9.162 -2.173 1.110 1.00 0.00 C ATOM 573 CD1 ILE A 36 11.675 -4.877 0.591 1.00 0.00 C ATOM 0 H ILE A 36 8.229 -3.264 -0.992 1.00 0.00 H new ATOM 0 HA ILE A 36 10.193 -1.340 -1.260 1.00 0.00 H new ATOM 0 HB ILE A 36 11.262 -2.432 0.707 1.00 0.00 H new ATOM 0 HG12 ILE A 36 9.667 -4.596 1.339 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.759 -4.763 -0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 36 9.254 -2.442 2.162 1.00 0.00 H new ATOM 0 HG22 ILE A 36 9.200 -1.088 1.008 1.00 0.00 H new ATOM 0 HG23 ILE A 36 8.212 -2.541 0.724 1.00 0.00 H new ATOM 0 HD11 ILE A 36 11.635 -5.962 0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 36 12.248 -4.617 -0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 36 12.155 -4.447 1.470 1.00 0.00 H new ATOM 585 N GLN A 37 11.234 -4.236 -2.383 1.00 0.00 N ATOM 586 CA GLN A 37 12.346 -4.869 -3.149 1.00 0.00 C ATOM 587 C GLN A 37 12.785 -3.936 -4.280 1.00 0.00 C ATOM 588 O GLN A 37 13.889 -3.427 -4.284 1.00 0.00 O ATOM 589 CB GLN A 37 11.867 -6.197 -3.738 1.00 0.00 C ATOM 590 CG GLN A 37 11.564 -7.178 -2.603 1.00 0.00 C ATOM 591 CD GLN A 37 11.092 -8.509 -3.192 1.00 0.00 C ATOM 592 OE1 GLN A 37 9.940 -8.653 -3.551 1.00 0.00 O ATOM 593 NE2 GLN A 37 11.939 -9.495 -3.307 1.00 0.00 N ATOM 0 H GLN A 37 10.410 -4.822 -2.251 1.00 0.00 H new ATOM 0 HA GLN A 37 13.189 -5.050 -2.482 1.00 0.00 H new ATOM 0 HB2 GLN A 37 10.975 -6.038 -4.344 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.630 -6.611 -4.397 1.00 0.00 H new ATOM 0 HG2 GLN A 37 12.455 -7.333 -1.994 1.00 0.00 H new ATOM 0 HG3 GLN A 37 10.797 -6.766 -1.947 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.906 -9.374 -3.006 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.634 -10.386 -3.698 1.00 0.00 H new ATOM 602 N LYS A 38 11.932 -3.707 -5.241 1.00 0.00 N ATOM 603 CA LYS A 38 12.299 -2.811 -6.366 1.00 0.00 C ATOM 604 C LYS A 38 11.366 -1.598 -6.379 1.00 0.00 C ATOM 605 O LYS A 38 10.509 -1.486 -7.233 1.00 0.00 O ATOM 606 CB LYS A 38 12.172 -3.568 -7.690 1.00 0.00 C ATOM 607 CG LYS A 38 13.562 -3.979 -8.180 1.00 0.00 C ATOM 608 CD LYS A 38 13.454 -4.576 -9.586 1.00 0.00 C ATOM 609 CE LYS A 38 13.672 -6.088 -9.517 1.00 0.00 C ATOM 610 NZ LYS A 38 14.910 -6.376 -8.739 1.00 0.00 N ATOM 0 H LYS A 38 10.994 -4.105 -5.292 1.00 0.00 H new ATOM 0 HA LYS A 38 13.329 -2.476 -6.239 1.00 0.00 H new ATOM 0 HB2 LYS A 38 11.546 -4.450 -7.558 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.684 -2.940 -8.435 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.225 -3.114 -8.191 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.999 -4.707 -7.497 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.474 -4.358 -10.011 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.195 -4.121 -10.244 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.814 -6.569 -9.047 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.757 -6.500 -10.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.422 -7.166 -9.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 15.518 -5.532 -8.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 14.655 -6.631 -7.764 1.00 0.00 H new HETATM 624 N NH2 A 39 11.473 -0.698 -5.441 1.00 0.00 N TER 627 NH2 A 39