USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 THR OG1 : rot 180:sc= -1.03! USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=-1,f=-1) USER MOD Set 2.1: A 1 GLU N :NH3+ 177:sc= -2.22! (180deg=-2.45!) USER MOD Set 2.2: A 3 ASN : amide:sc= -0.023 K(o=-2.2,f=-5.2) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.285 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0406 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -108:sc= -1.25! USER MOD Single : A 29 MET CE :methyl -146:sc= -0.167 (180deg=-1.09) USER MOD Single : A 37 THR OG1 : rot 140:sc= -0.0344 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.306 -13.694 -18.449 1.00 0.00 N ATOM 2 CA GLU A 1 -4.114 -14.793 -19.047 1.00 0.00 C ATOM 3 C GLU A 1 -3.404 -16.129 -18.818 1.00 0.00 C ATOM 4 O GLU A 1 -2.202 -16.233 -18.963 1.00 0.00 O ATOM 5 CB GLU A 1 -4.272 -14.550 -20.550 1.00 0.00 C ATOM 6 CG GLU A 1 -2.943 -14.057 -21.127 1.00 0.00 C ATOM 7 CD GLU A 1 -2.805 -12.554 -20.878 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.717 -11.828 -21.239 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.791 -12.155 -20.331 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.761 -12.780 -18.648 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.240 -13.831 -17.420 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.351 -13.702 -18.861 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.098 -14.819 -18.578 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.579 -15.470 -21.048 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.055 -13.814 -20.730 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.113 -14.591 -20.664 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.899 -14.265 -22.196 1.00 0.00 H new ATOM 18 N ASP A 2 -4.141 -17.148 -18.462 1.00 0.00 N ATOM 19 CA ASP A 2 -3.519 -18.483 -18.221 1.00 0.00 C ATOM 20 C ASP A 2 -2.187 -18.312 -17.487 1.00 0.00 C ATOM 21 O ASP A 2 -1.151 -18.739 -17.955 1.00 0.00 O ATOM 22 CB ASP A 2 -3.274 -19.186 -19.560 1.00 0.00 C ATOM 23 CG ASP A 2 -2.591 -18.221 -20.530 1.00 0.00 C ATOM 24 OD1 ASP A 2 -1.379 -18.099 -20.460 1.00 0.00 O ATOM 25 OD2 ASP A 2 -3.292 -17.619 -21.328 1.00 0.00 O ATOM 0 H ASP A 2 -5.151 -17.113 -18.327 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.193 -19.084 -17.610 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.651 -20.068 -19.410 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.219 -19.530 -19.979 1.00 0.00 H new ATOM 30 N ASN A 3 -2.202 -17.689 -16.339 1.00 0.00 N ATOM 31 CA ASN A 3 -0.929 -17.498 -15.586 1.00 0.00 C ATOM 32 C ASN A 3 -1.184 -17.658 -14.086 1.00 0.00 C ATOM 33 O ASN A 3 -0.322 -17.391 -13.273 1.00 0.00 O ATOM 34 CB ASN A 3 -0.377 -16.099 -15.862 1.00 0.00 C ATOM 35 CG ASN A 3 -1.306 -15.051 -15.243 1.00 0.00 C ATOM 36 OD1 ASN A 3 -2.458 -14.949 -15.613 1.00 0.00 O ATOM 37 ND2 ASN A 3 -0.849 -14.263 -14.308 1.00 0.00 N ATOM 0 H ASN A 3 -3.035 -17.306 -15.892 1.00 0.00 H new ATOM 0 HA ASN A 3 -0.206 -18.246 -15.910 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.625 -16.003 -15.445 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.292 -15.936 -16.936 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.460 -13.562 -13.888 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.119 -14.348 -13.997 1.00 0.00 H new ATOM 44 N CYS A 4 -2.355 -18.091 -13.709 1.00 0.00 N ATOM 45 CA CYS A 4 -2.645 -18.262 -12.258 1.00 0.00 C ATOM 46 C CYS A 4 -2.749 -19.754 -11.930 1.00 0.00 C ATOM 47 O CYS A 4 -2.145 -20.585 -12.579 1.00 0.00 O ATOM 48 CB CYS A 4 -3.960 -17.551 -11.908 1.00 0.00 C ATOM 49 SG CYS A 4 -5.377 -18.546 -12.446 1.00 0.00 S ATOM 0 H CYS A 4 -3.120 -18.333 -14.339 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.839 -17.824 -11.670 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.014 -17.381 -10.833 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.991 -16.573 -12.388 1.00 0.00 H new ATOM 54 N ILE A 5 -3.510 -20.097 -10.929 1.00 0.00 N ATOM 55 CA ILE A 5 -3.653 -21.533 -10.560 1.00 0.00 C ATOM 56 C ILE A 5 -5.117 -21.825 -10.231 1.00 0.00 C ATOM 57 O ILE A 5 -5.468 -22.097 -9.101 1.00 0.00 O ATOM 58 CB ILE A 5 -2.781 -21.831 -9.339 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.365 -21.310 -9.586 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.733 -23.343 -9.103 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.523 -21.505 -8.323 1.00 0.00 C ATOM 0 H ILE A 5 -4.039 -19.445 -10.350 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.336 -22.161 -11.392 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.203 -21.339 -8.462 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.912 -21.840 -10.424 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.396 -20.254 -9.856 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.112 -23.556 -8.233 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.742 -23.716 -8.928 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.311 -23.835 -9.979 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.487 -21.134 -8.498 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.974 -20.955 -7.497 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.482 -22.565 -8.073 1.00 0.00 H new ATOM 73 N ALA A 6 -5.976 -21.771 -11.213 1.00 0.00 N ATOM 74 CA ALA A 6 -7.418 -22.045 -10.959 1.00 0.00 C ATOM 75 C ALA A 6 -7.650 -23.557 -10.892 1.00 0.00 C ATOM 76 O ALA A 6 -8.770 -24.017 -10.781 1.00 0.00 O ATOM 77 CB ALA A 6 -8.256 -21.453 -12.094 1.00 0.00 C ATOM 0 H ALA A 6 -5.741 -21.549 -12.180 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.711 -21.591 -10.012 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.312 -21.653 -11.909 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.094 -20.376 -12.143 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.961 -21.908 -13.040 1.00 0.00 H new ATOM 83 N GLU A 7 -6.604 -24.333 -10.957 1.00 0.00 N ATOM 84 CA GLU A 7 -6.770 -25.812 -10.896 1.00 0.00 C ATOM 85 C GLU A 7 -6.845 -26.256 -9.434 1.00 0.00 C ATOM 86 O GLU A 7 -6.267 -25.643 -8.560 1.00 0.00 O ATOM 87 CB GLU A 7 -5.573 -26.487 -11.571 1.00 0.00 C ATOM 88 CG GLU A 7 -5.888 -26.719 -13.050 1.00 0.00 C ATOM 89 CD GLU A 7 -4.641 -27.252 -13.761 1.00 0.00 C ATOM 90 OE1 GLU A 7 -3.603 -26.623 -13.645 1.00 0.00 O ATOM 91 OE2 GLU A 7 -4.747 -28.281 -14.408 1.00 0.00 O ATOM 0 H GLU A 7 -5.642 -24.007 -11.050 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.688 -26.097 -11.411 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.685 -25.863 -11.470 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.353 -27.436 -11.082 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.708 -27.429 -13.151 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.214 -25.788 -13.514 1.00 0.00 H new ATOM 98 N ASP A 8 -7.556 -27.316 -9.160 1.00 0.00 N ATOM 99 CA ASP A 8 -7.664 -27.792 -7.753 1.00 0.00 C ATOM 100 C ASP A 8 -6.288 -28.251 -7.269 1.00 0.00 C ATOM 101 O ASP A 8 -5.615 -29.022 -7.924 1.00 0.00 O ATOM 102 CB ASP A 8 -8.646 -28.964 -7.682 1.00 0.00 C ATOM 103 CG ASP A 8 -9.956 -28.577 -8.372 1.00 0.00 C ATOM 104 OD1 ASP A 8 -10.080 -27.427 -8.761 1.00 0.00 O ATOM 105 OD2 ASP A 8 -10.813 -29.435 -8.497 1.00 0.00 O ATOM 0 H ASP A 8 -8.065 -27.871 -9.848 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.024 -26.981 -7.120 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.215 -29.842 -8.163 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.836 -29.231 -6.642 1.00 0.00 H new ATOM 110 N TYR A 9 -5.865 -27.786 -6.126 1.00 0.00 N ATOM 111 CA TYR A 9 -4.531 -28.199 -5.604 1.00 0.00 C ATOM 112 C TYR A 9 -3.436 -27.789 -6.593 1.00 0.00 C ATOM 113 O TYR A 9 -2.315 -28.253 -6.517 1.00 0.00 O ATOM 114 CB TYR A 9 -4.506 -29.717 -5.418 1.00 0.00 C ATOM 115 CG TYR A 9 -5.497 -30.110 -4.323 1.00 0.00 C ATOM 116 CD1 TYR A 9 -6.855 -30.063 -4.561 1.00 0.00 C ATOM 117 CD2 TYR A 9 -5.049 -30.513 -3.081 1.00 0.00 C ATOM 118 CE1 TYR A 9 -7.751 -30.413 -3.574 1.00 0.00 C ATOM 119 CE2 TYR A 9 -5.946 -30.864 -2.094 1.00 0.00 C ATOM 120 CZ TYR A 9 -7.305 -30.818 -2.333 1.00 0.00 C ATOM 121 OH TYR A 9 -8.203 -31.170 -1.347 1.00 0.00 O ATOM 0 H TYR A 9 -6.384 -27.139 -5.532 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.352 -27.709 -4.647 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.765 -30.213 -6.353 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.502 -30.045 -5.150 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.219 -29.749 -5.528 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.988 -30.554 -2.881 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.811 -30.370 -3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.582 -31.177 -1.126 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.715 -31.430 -0.538 1.00 0.00 H new ATOM 131 N GLY A 10 -3.747 -26.924 -7.521 1.00 0.00 N ATOM 132 CA GLY A 10 -2.718 -26.491 -8.509 1.00 0.00 C ATOM 133 C GLY A 10 -1.444 -26.069 -7.772 1.00 0.00 C ATOM 134 O GLY A 10 -1.490 -25.350 -6.793 1.00 0.00 O ATOM 0 H GLY A 10 -4.667 -26.500 -7.637 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.498 -27.305 -9.200 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.098 -25.661 -9.105 1.00 0.00 H new ATOM 138 N LYS A 11 -0.304 -26.505 -8.237 1.00 0.00 N ATOM 139 CA LYS A 11 0.971 -26.128 -7.562 1.00 0.00 C ATOM 140 C LYS A 11 1.067 -24.604 -7.455 1.00 0.00 C ATOM 141 O LYS A 11 0.462 -23.880 -8.219 1.00 0.00 O ATOM 142 CB LYS A 11 2.154 -26.657 -8.376 1.00 0.00 C ATOM 143 CG LYS A 11 2.266 -28.171 -8.186 1.00 0.00 C ATOM 144 CD LYS A 11 2.946 -28.790 -9.408 1.00 0.00 C ATOM 145 CE LYS A 11 3.093 -30.299 -9.200 1.00 0.00 C ATOM 146 NZ LYS A 11 4.290 -30.571 -8.355 1.00 0.00 N ATOM 0 H LYS A 11 -0.201 -27.106 -9.055 1.00 0.00 H new ATOM 0 HA LYS A 11 0.992 -26.562 -6.562 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.018 -26.421 -9.431 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.076 -26.170 -8.057 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.839 -28.394 -7.286 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.276 -28.605 -8.049 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.358 -28.591 -10.304 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.925 -28.336 -9.562 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.199 -30.700 -8.722 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.192 -30.801 -10.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.390 -31.597 -8.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.140 -30.202 -8.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.177 -30.104 -7.433 1.00 0.00 H new ATOM 160 N CYS A 12 1.824 -24.113 -6.511 1.00 0.00 N ATOM 161 CA CYS A 12 1.959 -22.636 -6.352 1.00 0.00 C ATOM 162 C CYS A 12 3.221 -22.317 -5.552 1.00 0.00 C ATOM 163 O CYS A 12 4.073 -23.159 -5.345 1.00 0.00 O ATOM 164 CB CYS A 12 0.740 -22.085 -5.608 1.00 0.00 C ATOM 165 SG CYS A 12 0.794 -22.604 -3.873 1.00 0.00 S ATOM 0 H CYS A 12 2.355 -24.671 -5.843 1.00 0.00 H new ATOM 0 HA CYS A 12 2.025 -22.176 -7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.725 -20.997 -5.671 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.176 -22.444 -6.076 1.00 0.00 H new ATOM 170 N THR A 13 3.341 -21.102 -5.103 1.00 0.00 N ATOM 171 CA THR A 13 4.542 -20.708 -4.314 1.00 0.00 C ATOM 172 C THR A 13 4.157 -19.595 -3.338 1.00 0.00 C ATOM 173 O THR A 13 3.641 -18.567 -3.728 1.00 0.00 O ATOM 174 CB THR A 13 5.636 -20.206 -5.257 1.00 0.00 C ATOM 175 OG1 THR A 13 5.694 -21.048 -6.400 1.00 0.00 O ATOM 176 CG2 THR A 13 6.984 -20.228 -4.535 1.00 0.00 C ATOM 0 H THR A 13 2.657 -20.360 -5.248 1.00 0.00 H new ATOM 0 HA THR A 13 4.915 -21.570 -3.761 1.00 0.00 H new ATOM 0 HB THR A 13 5.410 -19.186 -5.567 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.393 -20.728 -7.007 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.763 -19.870 -5.208 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.938 -19.583 -3.658 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.213 -21.247 -4.224 1.00 0.00 H new ATOM 184 N TRP A 14 4.403 -19.792 -2.073 1.00 0.00 N ATOM 185 CA TRP A 14 4.051 -18.745 -1.075 1.00 0.00 C ATOM 186 C TRP A 14 4.467 -17.371 -1.604 1.00 0.00 C ATOM 187 O TRP A 14 5.638 -17.051 -1.679 1.00 0.00 O ATOM 188 CB TRP A 14 4.775 -19.029 0.242 1.00 0.00 C ATOM 189 CG TRP A 14 3.894 -19.918 1.121 1.00 0.00 C ATOM 190 CD1 TRP A 14 2.981 -20.791 0.662 1.00 0.00 C ATOM 191 CD2 TRP A 14 3.913 -19.936 2.451 1.00 0.00 C ATOM 192 NE1 TRP A 14 2.467 -21.320 1.773 1.00 0.00 N ATOM 193 CE2 TRP A 14 2.988 -20.845 2.933 1.00 0.00 C ATOM 194 CE3 TRP A 14 4.687 -19.209 3.332 1.00 0.00 C ATOM 195 CZ2 TRP A 14 2.841 -21.025 4.292 1.00 0.00 C ATOM 196 CZ3 TRP A 14 4.539 -19.390 4.692 1.00 0.00 C ATOM 197 CH2 TRP A 14 3.616 -20.297 5.172 1.00 0.00 C ATOM 0 H TRP A 14 4.833 -20.633 -1.687 1.00 0.00 H new ATOM 0 HA TRP A 14 2.974 -18.755 -0.905 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.728 -19.520 0.048 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.997 -18.094 0.757 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.724 -21.012 -0.364 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.735 -22.030 1.753 1.00 0.00 H new ATOM 0 HE3 TRP A 14 5.409 -18.498 2.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.120 -21.735 4.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.146 -18.822 5.381 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.500 -20.437 6.237 1.00 0.00 H new ATOM 208 N GLY A 15 3.516 -16.557 -1.972 1.00 0.00 N ATOM 209 CA GLY A 15 3.854 -15.203 -2.497 1.00 0.00 C ATOM 210 C GLY A 15 4.214 -15.305 -3.980 1.00 0.00 C ATOM 211 O GLY A 15 5.196 -14.749 -4.430 1.00 0.00 O ATOM 0 H GLY A 15 2.519 -16.771 -1.932 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.009 -14.528 -2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.690 -14.783 -1.937 1.00 0.00 H new ATOM 215 N GLY A 16 3.426 -16.010 -4.744 1.00 0.00 N ATOM 216 CA GLY A 16 3.723 -16.147 -6.198 1.00 0.00 C ATOM 217 C GLY A 16 2.411 -16.155 -6.986 1.00 0.00 C ATOM 218 O GLY A 16 1.720 -15.160 -7.070 1.00 0.00 O ATOM 0 H GLY A 16 2.589 -16.497 -4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.355 -15.323 -6.531 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.276 -17.068 -6.382 1.00 0.00 H new ATOM 222 N THR A 17 2.064 -17.272 -7.565 1.00 0.00 N ATOM 223 CA THR A 17 0.798 -17.341 -8.345 1.00 0.00 C ATOM 224 C THR A 17 -0.350 -17.738 -7.417 1.00 0.00 C ATOM 225 O THR A 17 -0.265 -18.705 -6.686 1.00 0.00 O ATOM 226 CB THR A 17 0.941 -18.380 -9.459 1.00 0.00 C ATOM 227 OG1 THR A 17 2.295 -18.803 -9.539 1.00 0.00 O ATOM 228 CG2 THR A 17 0.518 -17.761 -10.792 1.00 0.00 C ATOM 0 H THR A 17 2.602 -18.138 -7.531 1.00 0.00 H new ATOM 0 HA THR A 17 0.587 -16.366 -8.785 1.00 0.00 H new ATOM 0 HB THR A 17 0.305 -19.238 -9.241 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.388 -19.470 -10.251 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.620 -18.501 -11.586 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.521 -17.437 -10.729 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.153 -16.903 -11.013 1.00 0.00 H new ATOM 236 N LYS A 18 -1.424 -16.998 -7.441 1.00 0.00 N ATOM 237 CA LYS A 18 -2.580 -17.329 -6.561 1.00 0.00 C ATOM 238 C LYS A 18 -3.397 -18.450 -7.199 1.00 0.00 C ATOM 239 O LYS A 18 -2.964 -19.098 -8.132 1.00 0.00 O ATOM 240 CB LYS A 18 -3.465 -16.092 -6.401 1.00 0.00 C ATOM 241 CG LYS A 18 -3.528 -15.689 -4.927 1.00 0.00 C ATOM 242 CD LYS A 18 -4.009 -14.239 -4.820 1.00 0.00 C ATOM 243 CE LYS A 18 -3.466 -13.611 -3.535 1.00 0.00 C ATOM 244 NZ LYS A 18 -3.997 -12.224 -3.398 1.00 0.00 N ATOM 0 H LYS A 18 -1.551 -16.177 -8.033 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.215 -17.649 -5.585 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.068 -15.270 -6.996 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.468 -16.300 -6.774 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.205 -16.350 -4.386 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.545 -15.793 -4.467 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.672 -13.669 -5.686 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.098 -14.206 -4.821 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.758 -14.211 -2.673 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.376 -13.594 -3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.629 -11.796 -2.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.697 -11.655 -4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.036 -12.252 -3.358 1.00 0.00 H new ATOM 258 N CYS A 19 -4.578 -18.681 -6.703 1.00 0.00 N ATOM 259 CA CYS A 19 -5.430 -19.760 -7.277 1.00 0.00 C ATOM 260 C CYS A 19 -6.534 -19.126 -8.132 1.00 0.00 C ATOM 261 O CYS A 19 -7.543 -19.739 -8.421 1.00 0.00 O ATOM 262 CB CYS A 19 -6.053 -20.585 -6.146 1.00 0.00 C ATOM 263 SG CYS A 19 -5.635 -22.335 -6.378 1.00 0.00 S ATOM 0 H CYS A 19 -4.992 -18.169 -5.924 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.821 -20.418 -7.898 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.685 -20.236 -5.181 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.135 -20.456 -6.140 1.00 0.00 H new ATOM 268 N CYS A 20 -6.343 -17.897 -8.537 1.00 0.00 N ATOM 269 CA CYS A 20 -7.367 -17.204 -9.374 1.00 0.00 C ATOM 270 C CYS A 20 -8.628 -16.938 -8.550 1.00 0.00 C ATOM 271 O CYS A 20 -8.757 -15.913 -7.910 1.00 0.00 O ATOM 272 CB CYS A 20 -7.723 -18.075 -10.580 1.00 0.00 C ATOM 273 SG CYS A 20 -6.976 -17.369 -12.073 1.00 0.00 S ATOM 0 H CYS A 20 -5.516 -17.340 -8.322 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.957 -16.254 -9.717 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.364 -19.093 -10.426 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.805 -18.133 -10.694 1.00 0.00 H new ATOM 278 N ARG A 21 -9.560 -17.852 -8.564 1.00 0.00 N ATOM 279 CA ARG A 21 -10.811 -17.655 -7.786 1.00 0.00 C ATOM 280 C ARG A 21 -10.469 -17.084 -6.402 1.00 0.00 C ATOM 281 O ARG A 21 -11.169 -16.241 -5.877 1.00 0.00 O ATOM 282 CB ARG A 21 -11.555 -19.006 -7.692 1.00 0.00 C ATOM 283 CG ARG A 21 -11.723 -19.466 -6.237 1.00 0.00 C ATOM 284 CD ARG A 21 -12.875 -18.699 -5.582 1.00 0.00 C ATOM 285 NE ARG A 21 -14.152 -19.022 -6.282 1.00 0.00 N ATOM 286 CZ ARG A 21 -15.193 -19.402 -5.594 1.00 0.00 C ATOM 287 NH1 ARG A 21 -15.072 -20.325 -4.680 1.00 0.00 N ATOM 288 NH2 ARG A 21 -16.358 -18.860 -5.820 1.00 0.00 N ATOM 0 H ARG A 21 -9.506 -18.728 -9.083 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.468 -16.939 -8.280 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -12.535 -18.914 -8.159 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.005 -19.763 -8.251 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.922 -20.537 -6.205 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.800 -19.297 -5.683 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.949 -18.965 -4.527 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.684 -17.627 -5.628 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.211 -18.946 -7.297 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.162 -20.751 -4.502 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.887 -20.621 -4.143 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -16.455 -18.139 -6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -17.172 -19.157 -5.282 1.00 0.00 H new ATOM 302 N GLY A 22 -9.390 -17.523 -5.820 1.00 0.00 N ATOM 303 CA GLY A 22 -9.005 -17.005 -4.476 1.00 0.00 C ATOM 304 C GLY A 22 -8.853 -18.180 -3.507 1.00 0.00 C ATOM 305 O GLY A 22 -9.411 -18.187 -2.429 1.00 0.00 O ATOM 0 H GLY A 22 -8.757 -18.218 -6.215 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.070 -16.449 -4.542 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.762 -16.312 -4.110 1.00 0.00 H new ATOM 309 N ARG A 23 -8.096 -19.171 -3.887 1.00 0.00 N ATOM 310 CA ARG A 23 -7.902 -20.349 -2.997 1.00 0.00 C ATOM 311 C ARG A 23 -6.517 -20.269 -2.335 1.00 0.00 C ATOM 312 O ARG A 23 -5.539 -19.978 -2.994 1.00 0.00 O ATOM 313 CB ARG A 23 -7.986 -21.620 -3.844 1.00 0.00 C ATOM 314 CG ARG A 23 -8.946 -22.617 -3.195 1.00 0.00 C ATOM 315 CD ARG A 23 -10.373 -22.354 -3.682 1.00 0.00 C ATOM 316 NE ARG A 23 -10.371 -22.157 -5.159 1.00 0.00 N ATOM 317 CZ ARG A 23 -10.359 -23.188 -5.961 1.00 0.00 C ATOM 318 NH1 ARG A 23 -11.048 -24.258 -5.665 1.00 0.00 N ATOM 319 NH2 ARG A 23 -9.661 -23.147 -7.065 1.00 0.00 N ATOM 0 H ARG A 23 -7.602 -19.216 -4.778 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.670 -20.362 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.328 -21.375 -4.850 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.997 -22.067 -3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.649 -23.636 -3.443 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.900 -22.527 -2.110 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.018 -23.192 -3.418 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.779 -21.471 -3.188 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.379 -21.213 -5.545 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.597 -24.290 -4.806 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.037 -25.062 -6.293 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.126 -22.311 -7.300 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.651 -23.951 -7.692 1.00 0.00 H new ATOM 333 N PRO A 24 -6.470 -20.532 -1.049 1.00 0.00 N ATOM 334 CA PRO A 24 -5.207 -20.494 -0.287 1.00 0.00 C ATOM 335 C PRO A 24 -4.203 -21.485 -0.882 1.00 0.00 C ATOM 336 O PRO A 24 -4.412 -22.030 -1.947 1.00 0.00 O ATOM 337 CB PRO A 24 -5.594 -20.901 1.141 1.00 0.00 C ATOM 338 CG PRO A 24 -7.129 -21.121 1.168 1.00 0.00 C ATOM 339 CD PRO A 24 -7.661 -20.887 -0.254 1.00 0.00 C ATOM 0 HA PRO A 24 -4.734 -19.512 -0.314 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.072 -21.812 1.434 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.306 -20.126 1.851 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.364 -22.131 1.503 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.601 -20.434 1.871 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.147 -21.780 -0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.402 -20.087 -0.273 1.00 0.00 H new ATOM 347 N CYS A 25 -3.115 -21.723 -0.202 1.00 0.00 N ATOM 348 CA CYS A 25 -2.101 -22.679 -0.734 1.00 0.00 C ATOM 349 C CYS A 25 -1.365 -23.351 0.428 1.00 0.00 C ATOM 350 O CYS A 25 -0.809 -22.696 1.288 1.00 0.00 O ATOM 351 CB CYS A 25 -1.095 -21.921 -1.605 1.00 0.00 C ATOM 352 SG CYS A 25 -1.140 -22.581 -3.290 1.00 0.00 S ATOM 0 H CYS A 25 -2.884 -21.299 0.696 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.602 -23.441 -1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.333 -20.857 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.092 -22.020 -1.191 1.00 0.00 H new ATOM 357 N ARG A 26 -1.359 -24.658 0.462 1.00 0.00 N ATOM 358 CA ARG A 26 -0.661 -25.374 1.567 1.00 0.00 C ATOM 359 C ARG A 26 0.508 -26.178 0.992 1.00 0.00 C ATOM 360 O ARG A 26 0.386 -26.823 -0.029 1.00 0.00 O ATOM 361 CB ARG A 26 -1.640 -26.327 2.257 1.00 0.00 C ATOM 362 CG ARG A 26 -1.220 -26.523 3.715 1.00 0.00 C ATOM 363 CD ARG A 26 -2.466 -26.669 4.591 1.00 0.00 C ATOM 364 NE ARG A 26 -3.528 -27.386 3.831 1.00 0.00 N ATOM 365 CZ ARG A 26 -4.703 -26.839 3.678 1.00 0.00 C ATOM 366 NH1 ARG A 26 -4.798 -25.568 3.391 1.00 0.00 N ATOM 367 NH2 ARG A 26 -5.783 -27.561 3.811 1.00 0.00 N ATOM 0 H ARG A 26 -1.808 -25.260 -0.229 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.287 -24.649 2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.651 -25.923 2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.656 -27.286 1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.592 -27.409 3.807 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.625 -25.674 4.050 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.222 -27.218 5.500 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.824 -25.687 4.898 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.337 -28.304 3.430 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.954 -25.004 3.287 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.716 -25.139 3.271 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.709 -28.553 4.035 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.701 -27.133 3.691 1.00 0.00 H new ATOM 381 N CYS A 27 1.642 -26.146 1.641 1.00 0.00 N ATOM 382 CA CYS A 27 2.815 -26.908 1.128 1.00 0.00 C ATOM 383 C CYS A 27 2.734 -28.358 1.611 1.00 0.00 C ATOM 384 O CYS A 27 1.827 -28.734 2.326 1.00 0.00 O ATOM 385 CB CYS A 27 4.108 -26.274 1.645 1.00 0.00 C ATOM 386 SG CYS A 27 4.207 -24.558 1.077 1.00 0.00 S ATOM 0 H CYS A 27 1.805 -25.625 2.503 1.00 0.00 H new ATOM 0 HA CYS A 27 2.810 -26.884 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.133 -26.310 2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.970 -26.837 1.287 1.00 0.00 H new ATOM 391 N SER A 28 3.678 -29.174 1.225 1.00 0.00 N ATOM 392 CA SER A 28 3.655 -30.599 1.661 1.00 0.00 C ATOM 393 C SER A 28 4.837 -30.872 2.593 1.00 0.00 C ATOM 394 O SER A 28 5.425 -31.936 2.568 1.00 0.00 O ATOM 395 CB SER A 28 3.749 -31.509 0.436 1.00 0.00 C ATOM 396 OG SER A 28 3.441 -30.764 -0.733 1.00 0.00 O ATOM 0 H SER A 28 4.463 -28.915 0.627 1.00 0.00 H new ATOM 0 HA SER A 28 2.724 -30.799 2.192 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.752 -31.929 0.358 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.059 -32.347 0.538 1.00 0.00 H new ATOM 0 HG SER A 28 2.566 -31.041 -1.076 1.00 0.00 H new ATOM 402 N MET A 29 5.192 -29.917 3.410 1.00 0.00 N ATOM 403 CA MET A 29 6.336 -30.111 4.350 1.00 0.00 C ATOM 404 C MET A 29 7.669 -29.911 3.621 1.00 0.00 C ATOM 405 O MET A 29 8.724 -30.137 4.177 1.00 0.00 O ATOM 406 CB MET A 29 6.288 -31.523 4.936 1.00 0.00 C ATOM 407 CG MET A 29 6.405 -31.448 6.460 1.00 0.00 C ATOM 408 SD MET A 29 5.369 -32.729 7.210 1.00 0.00 S ATOM 409 CE MET A 29 3.765 -32.007 6.781 1.00 0.00 C ATOM 0 H MET A 29 4.737 -29.006 3.468 1.00 0.00 H new ATOM 0 HA MET A 29 6.256 -29.376 5.151 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.355 -32.013 4.656 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.099 -32.125 4.528 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.444 -31.582 6.762 1.00 0.00 H new ATOM 0 HG3 MET A 29 6.095 -30.464 6.811 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.046 -32.222 7.572 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.870 -30.928 6.669 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.412 -32.436 5.843 1.00 0.00 H new ATOM 419 N ILE A 30 7.641 -29.490 2.384 1.00 0.00 N ATOM 420 CA ILE A 30 8.926 -29.286 1.651 1.00 0.00 C ATOM 421 C ILE A 30 9.400 -27.848 1.863 1.00 0.00 C ATOM 422 O ILE A 30 10.582 -27.565 1.847 1.00 0.00 O ATOM 423 CB ILE A 30 8.744 -29.539 0.147 1.00 0.00 C ATOM 424 CG1 ILE A 30 7.331 -29.123 -0.299 1.00 0.00 C ATOM 425 CG2 ILE A 30 8.993 -31.024 -0.153 1.00 0.00 C ATOM 426 CD1 ILE A 30 6.359 -30.306 -0.211 1.00 0.00 C ATOM 0 H ILE A 30 6.795 -29.281 1.854 1.00 0.00 H new ATOM 0 HA ILE A 30 9.663 -29.990 2.036 1.00 0.00 H new ATOM 0 HB ILE A 30 9.463 -28.939 -0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.973 -28.306 0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.364 -28.749 -1.322 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.864 -31.206 -1.220 1.00 0.00 H new ATOM 0 HG22 ILE A 30 10.009 -31.289 0.141 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.283 -31.632 0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.367 -29.987 -0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.707 -31.112 -0.857 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.311 -30.662 0.818 1.00 0.00 H new ATOM 438 N GLY A 31 8.488 -26.938 2.065 1.00 0.00 N ATOM 439 CA GLY A 31 8.888 -25.519 2.278 1.00 0.00 C ATOM 440 C GLY A 31 9.102 -24.848 0.920 1.00 0.00 C ATOM 441 O GLY A 31 9.612 -23.749 0.833 1.00 0.00 O ATOM 0 H GLY A 31 7.484 -27.115 2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.117 -24.992 2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.803 -25.471 2.869 1.00 0.00 H new ATOM 445 N THR A 32 8.713 -25.503 -0.140 1.00 0.00 N ATOM 446 CA THR A 32 8.892 -24.908 -1.497 1.00 0.00 C ATOM 447 C THR A 32 7.741 -25.374 -2.392 1.00 0.00 C ATOM 448 O THR A 32 6.843 -24.620 -2.711 1.00 0.00 O ATOM 449 CB THR A 32 10.240 -25.352 -2.103 1.00 0.00 C ATOM 450 OG1 THR A 32 10.020 -26.025 -3.335 1.00 0.00 O ATOM 451 CG2 THR A 32 10.981 -26.287 -1.141 1.00 0.00 C ATOM 0 H THR A 32 8.278 -26.426 -0.126 1.00 0.00 H new ATOM 0 HA THR A 32 8.890 -23.821 -1.422 1.00 0.00 H new ATOM 0 HB THR A 32 10.848 -24.464 -2.274 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.880 -26.302 -3.714 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.929 -26.589 -1.586 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.170 -25.767 -0.202 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.371 -27.170 -0.950 1.00 0.00 H new ATOM 459 N ASN A 33 7.762 -26.613 -2.797 1.00 0.00 N ATOM 460 CA ASN A 33 6.673 -27.133 -3.668 1.00 0.00 C ATOM 461 C ASN A 33 5.386 -27.221 -2.849 1.00 0.00 C ATOM 462 O ASN A 33 5.282 -27.997 -1.921 1.00 0.00 O ATOM 463 CB ASN A 33 7.047 -28.524 -4.186 1.00 0.00 C ATOM 464 CG ASN A 33 7.948 -28.384 -5.416 1.00 0.00 C ATOM 465 OD1 ASN A 33 9.146 -28.225 -5.290 1.00 0.00 O ATOM 466 ND2 ASN A 33 7.418 -28.437 -6.607 1.00 0.00 N ATOM 0 H ASN A 33 8.488 -27.289 -2.561 1.00 0.00 H new ATOM 0 HA ASN A 33 6.528 -26.464 -4.516 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.561 -29.088 -3.408 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.147 -29.083 -4.443 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.009 -28.345 -7.433 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.412 -28.571 -6.712 1.00 0.00 H new ATOM 473 N CYS A 34 4.401 -26.432 -3.182 1.00 0.00 N ATOM 474 CA CYS A 34 3.127 -26.478 -2.414 1.00 0.00 C ATOM 475 C CYS A 34 1.947 -26.619 -3.374 1.00 0.00 C ATOM 476 O CYS A 34 2.020 -26.247 -4.526 1.00 0.00 O ATOM 477 CB CYS A 34 2.971 -25.184 -1.611 1.00 0.00 C ATOM 478 SG CYS A 34 4.568 -24.713 -0.904 1.00 0.00 S ATOM 0 H CYS A 34 4.424 -25.761 -3.950 1.00 0.00 H new ATOM 0 HA CYS A 34 3.147 -27.333 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.598 -24.387 -2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.237 -25.323 -0.817 1.00 0.00 H new ATOM 483 N GLU A 35 0.860 -27.161 -2.902 1.00 0.00 N ATOM 484 CA GLU A 35 -0.332 -27.331 -3.776 1.00 0.00 C ATOM 485 C GLU A 35 -1.436 -26.394 -3.283 1.00 0.00 C ATOM 486 O GLU A 35 -1.489 -26.046 -2.121 1.00 0.00 O ATOM 487 CB GLU A 35 -0.819 -28.779 -3.703 1.00 0.00 C ATOM 488 CG GLU A 35 0.209 -29.697 -4.366 1.00 0.00 C ATOM 489 CD GLU A 35 1.280 -30.089 -3.346 1.00 0.00 C ATOM 490 OE1 GLU A 35 0.971 -30.871 -2.462 1.00 0.00 O ATOM 491 OE2 GLU A 35 2.391 -29.599 -3.465 1.00 0.00 O ATOM 0 H GLU A 35 0.746 -27.495 -1.945 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.074 -27.094 -4.808 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.967 -29.072 -2.664 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.783 -28.875 -4.202 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.282 -30.589 -4.754 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.669 -29.192 -5.215 1.00 0.00 H new ATOM 498 N CYS A 36 -2.318 -25.983 -4.150 1.00 0.00 N ATOM 499 CA CYS A 36 -3.406 -25.074 -3.719 1.00 0.00 C ATOM 500 C CYS A 36 -4.383 -25.859 -2.840 1.00 0.00 C ATOM 501 O CYS A 36 -4.259 -27.059 -2.687 1.00 0.00 O ATOM 502 CB CYS A 36 -4.115 -24.545 -4.963 1.00 0.00 C ATOM 503 SG CYS A 36 -4.792 -22.899 -4.628 1.00 0.00 S ATOM 0 H CYS A 36 -2.329 -26.239 -5.137 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.010 -24.235 -3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.417 -24.498 -5.799 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.915 -25.225 -5.254 1.00 0.00 H new ATOM 508 N THR A 37 -5.343 -25.207 -2.249 1.00 0.00 N ATOM 509 CA THR A 37 -6.307 -25.950 -1.388 1.00 0.00 C ATOM 510 C THR A 37 -7.646 -25.210 -1.337 1.00 0.00 C ATOM 511 O THR A 37 -7.692 -24.048 -0.987 1.00 0.00 O ATOM 512 CB THR A 37 -5.750 -26.055 0.031 1.00 0.00 C ATOM 513 OG1 THR A 37 -4.487 -25.406 0.093 1.00 0.00 O ATOM 514 CG2 THR A 37 -5.590 -27.528 0.412 1.00 0.00 C ATOM 0 H THR A 37 -5.503 -24.202 -2.322 1.00 0.00 H new ATOM 0 HA THR A 37 -6.456 -26.945 -1.807 1.00 0.00 H new ATOM 0 HB THR A 37 -6.438 -25.576 0.727 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.414 -24.911 0.936 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.193 -27.601 1.424 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.560 -28.023 0.366 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.903 -28.011 -0.283 1.00 0.00 H new ATOM 522 N PRO A 38 -8.702 -25.902 -1.688 1.00 0.00 N ATOM 523 CA PRO A 38 -10.052 -25.318 -1.685 1.00 0.00 C ATOM 524 C PRO A 38 -10.494 -25.044 -0.242 1.00 0.00 C ATOM 525 O PRO A 38 -10.310 -25.862 0.637 1.00 0.00 O ATOM 526 CB PRO A 38 -10.941 -26.385 -2.333 1.00 0.00 C ATOM 527 CG PRO A 38 -10.068 -27.642 -2.576 1.00 0.00 C ATOM 528 CD PRO A 38 -8.636 -27.305 -2.139 1.00 0.00 C ATOM 0 HA PRO A 38 -10.103 -24.370 -2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.785 -26.625 -1.686 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.354 -26.019 -3.273 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.452 -28.490 -2.009 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.090 -27.926 -3.628 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.301 -27.963 -1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.932 -27.423 -2.963 1.00 0.00 H new ATOM 536 N ARG A 39 -11.074 -23.900 0.009 1.00 0.00 N ATOM 537 CA ARG A 39 -11.524 -23.580 1.394 1.00 0.00 C ATOM 538 C ARG A 39 -10.303 -23.320 2.277 1.00 0.00 C ATOM 539 O ARG A 39 -9.206 -23.752 1.979 1.00 0.00 O ATOM 540 CB ARG A 39 -12.319 -24.758 1.962 1.00 0.00 C ATOM 541 CG ARG A 39 -13.159 -24.281 3.149 1.00 0.00 C ATOM 542 CD ARG A 39 -13.812 -25.488 3.829 1.00 0.00 C ATOM 543 NE ARG A 39 -14.827 -25.019 4.815 1.00 0.00 N ATOM 544 CZ ARG A 39 -14.559 -24.010 5.598 1.00 0.00 C ATOM 545 NH1 ARG A 39 -14.660 -22.789 5.147 1.00 0.00 N ATOM 546 NH2 ARG A 39 -14.191 -24.221 6.832 1.00 0.00 N ATOM 0 H ARG A 39 -11.255 -23.175 -0.685 1.00 0.00 H new ATOM 0 HA ARG A 39 -12.157 -22.693 1.373 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.965 -25.180 1.192 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -11.640 -25.550 2.278 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.531 -23.745 3.861 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -13.924 -23.583 2.810 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -14.284 -26.127 3.083 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -13.054 -26.090 4.331 1.00 0.00 H new ATOM 0 HE ARG A 39 -15.731 -25.487 4.878 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -14.948 -22.624 4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -14.451 -22.000 5.759 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -14.113 -25.175 7.185 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.982 -23.432 7.444 1.00 0.00 H new ATOM 560 N LEU A 40 -10.481 -22.619 3.362 1.00 0.00 N ATOM 561 CA LEU A 40 -9.330 -22.335 4.259 1.00 0.00 C ATOM 562 C LEU A 40 -9.435 -23.207 5.512 1.00 0.00 C ATOM 563 O LEU A 40 -10.268 -24.087 5.600 1.00 0.00 O ATOM 564 CB LEU A 40 -9.344 -20.859 4.660 1.00 0.00 C ATOM 565 CG LEU A 40 -10.789 -20.363 4.775 1.00 0.00 C ATOM 566 CD1 LEU A 40 -10.859 -19.225 5.795 1.00 0.00 C ATOM 567 CD2 LEU A 40 -11.265 -19.849 3.414 1.00 0.00 C ATOM 0 H LEU A 40 -11.374 -22.231 3.665 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.399 -22.558 3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.828 -20.727 5.611 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.805 -20.267 3.920 1.00 0.00 H new ATOM 0 HG LEU A 40 -11.427 -21.185 5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -11.887 -18.872 5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -10.521 -19.586 6.766 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.219 -18.405 5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -12.293 -19.497 3.497 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.625 -19.028 3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.216 -20.656 2.683 1.00 0.00 H new ATOM 579 N ILE A 41 -8.596 -22.972 6.484 1.00 0.00 N ATOM 580 CA ILE A 41 -8.647 -23.787 7.732 1.00 0.00 C ATOM 581 C ILE A 41 -9.013 -22.885 8.912 1.00 0.00 C ATOM 582 O ILE A 41 -8.156 -22.395 9.622 1.00 0.00 O ATOM 583 CB ILE A 41 -7.283 -24.442 7.993 1.00 0.00 C ATOM 584 CG1 ILE A 41 -6.185 -23.721 7.202 1.00 0.00 C ATOM 585 CG2 ILE A 41 -7.337 -25.911 7.566 1.00 0.00 C ATOM 586 CD1 ILE A 41 -6.301 -24.078 5.718 1.00 0.00 C ATOM 0 H ILE A 41 -7.876 -22.250 6.468 1.00 0.00 H new ATOM 0 HA ILE A 41 -9.399 -24.568 7.617 1.00 0.00 H new ATOM 0 HB ILE A 41 -7.054 -24.373 9.056 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -6.276 -22.643 7.335 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -5.203 -24.007 7.579 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -6.370 -26.379 7.750 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -8.106 -26.429 8.140 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -7.574 -25.973 6.504 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.520 -23.564 5.158 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -6.189 -25.155 5.593 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -7.277 -23.769 5.345 1.00 0.00 H new ATOM 598 N MET A 42 -10.280 -22.659 9.128 1.00 0.00 N ATOM 599 CA MET A 42 -10.701 -21.789 10.261 1.00 0.00 C ATOM 600 C MET A 42 -12.202 -21.507 10.161 1.00 0.00 C ATOM 601 O MET A 42 -12.871 -21.974 9.261 1.00 0.00 O ATOM 602 CB MET A 42 -9.932 -20.468 10.204 1.00 0.00 C ATOM 603 CG MET A 42 -9.889 -19.968 8.758 1.00 0.00 C ATOM 604 SD MET A 42 -8.905 -18.453 8.673 1.00 0.00 S ATOM 605 CE MET A 42 -10.240 -17.295 9.062 1.00 0.00 C ATOM 0 H MET A 42 -11.042 -23.040 8.568 1.00 0.00 H new ATOM 0 HA MET A 42 -10.488 -22.295 11.203 1.00 0.00 H new ATOM 0 HB2 MET A 42 -10.412 -19.727 10.843 1.00 0.00 H new ATOM 0 HB3 MET A 42 -8.919 -20.607 10.583 1.00 0.00 H new ATOM 0 HG2 MET A 42 -9.457 -20.731 8.111 1.00 0.00 H new ATOM 0 HG3 MET A 42 -10.900 -19.778 8.397 1.00 0.00 H new ATOM 0 HE1 MET A 42 -9.850 -16.277 9.064 1.00 0.00 H new ATOM 0 HE2 MET A 42 -11.026 -17.381 8.312 1.00 0.00 H new ATOM 0 HE3 MET A 42 -10.649 -17.528 10.045 1.00 0.00 H new ATOM 615 N GLU A 43 -12.734 -20.743 11.076 1.00 0.00 N ATOM 616 CA GLU A 43 -14.191 -20.432 11.032 1.00 0.00 C ATOM 617 C GLU A 43 -14.558 -19.900 9.644 1.00 0.00 C ATOM 618 O GLU A 43 -14.037 -18.899 9.195 1.00 0.00 O ATOM 619 CB GLU A 43 -14.519 -19.372 12.087 1.00 0.00 C ATOM 620 CG GLU A 43 -14.404 -19.988 13.483 1.00 0.00 C ATOM 621 CD GLU A 43 -15.207 -21.290 13.534 1.00 0.00 C ATOM 622 OE1 GLU A 43 -16.417 -21.212 13.664 1.00 0.00 O ATOM 623 OE2 GLU A 43 -14.596 -22.343 13.441 1.00 0.00 O ATOM 0 H GLU A 43 -12.223 -20.321 11.851 1.00 0.00 H new ATOM 0 HA GLU A 43 -14.762 -21.338 11.237 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -13.837 -18.527 11.993 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -15.526 -18.987 11.930 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -13.358 -20.184 13.721 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -14.776 -19.289 14.232 1.00 0.00 H new ATOM 630 N GLY A 44 -15.453 -20.562 8.962 1.00 0.00 N ATOM 631 CA GLY A 44 -15.850 -20.091 7.605 1.00 0.00 C ATOM 632 C GLY A 44 -17.348 -19.784 7.588 1.00 0.00 C ATOM 633 O GLY A 44 -17.833 -18.960 8.338 1.00 0.00 O ATOM 0 H GLY A 44 -15.925 -21.406 9.285 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -15.283 -19.200 7.338 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -15.616 -20.853 6.861 1.00 0.00 H new ATOM 637 N LEU A 45 -18.087 -20.440 6.735 1.00 0.00 N ATOM 638 CA LEU A 45 -19.556 -20.185 6.669 1.00 0.00 C ATOM 639 C LEU A 45 -20.289 -21.432 6.157 1.00 0.00 C ATOM 640 O LEU A 45 -21.462 -21.386 5.844 1.00 0.00 O ATOM 641 CB LEU A 45 -19.833 -18.989 5.742 1.00 0.00 C ATOM 642 CG LEU A 45 -19.632 -19.370 4.265 1.00 0.00 C ATOM 643 CD1 LEU A 45 -18.415 -20.285 4.112 1.00 0.00 C ATOM 644 CD2 LEU A 45 -20.876 -20.085 3.741 1.00 0.00 C ATOM 0 H LEU A 45 -17.738 -21.141 6.081 1.00 0.00 H new ATOM 0 HA LEU A 45 -19.922 -19.954 7.669 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.853 -18.637 5.894 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -19.169 -18.164 6.001 1.00 0.00 H new ATOM 0 HG LEU A 45 -19.465 -18.459 3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -18.286 -20.546 3.062 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -17.524 -19.769 4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -18.567 -21.193 4.695 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -20.728 -20.353 2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -21.050 -20.988 4.326 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -21.739 -19.425 3.828 1.00 0.00 H new ATOM 656 N SER A 46 -19.619 -22.551 6.092 1.00 0.00 N ATOM 657 CA SER A 46 -20.286 -23.789 5.600 1.00 0.00 C ATOM 658 C SER A 46 -21.209 -24.341 6.689 1.00 0.00 C ATOM 659 O SER A 46 -22.417 -24.263 6.590 1.00 0.00 O ATOM 660 CB SER A 46 -19.226 -24.837 5.253 1.00 0.00 C ATOM 661 OG SER A 46 -18.213 -24.241 4.456 1.00 0.00 O ATOM 0 H SER A 46 -18.640 -22.661 6.358 1.00 0.00 H new ATOM 0 HA SER A 46 -20.872 -23.555 4.711 1.00 0.00 H new ATOM 0 HB2 SER A 46 -18.792 -25.246 6.165 1.00 0.00 H new ATOM 0 HB3 SER A 46 -19.683 -25.668 4.717 1.00 0.00 H new ATOM 0 HG SER A 46 -17.533 -24.912 4.235 1.00 0.00 H new ATOM 667 N PHE A 47 -20.651 -24.898 7.730 1.00 0.00 N ATOM 668 CA PHE A 47 -21.501 -25.452 8.822 1.00 0.00 C ATOM 669 C PHE A 47 -21.979 -24.316 9.730 1.00 0.00 C ATOM 670 O PHE A 47 -21.512 -23.198 9.639 1.00 0.00 O ATOM 671 CB PHE A 47 -20.687 -26.458 9.642 1.00 0.00 C ATOM 672 CG PHE A 47 -19.675 -25.711 10.515 1.00 0.00 C ATOM 673 CD1 PHE A 47 -18.412 -25.422 10.031 1.00 0.00 C ATOM 674 CD2 PHE A 47 -20.010 -25.319 11.798 1.00 0.00 C ATOM 675 CE1 PHE A 47 -17.500 -24.751 10.820 1.00 0.00 C ATOM 676 CE2 PHE A 47 -19.096 -24.649 12.585 1.00 0.00 C ATOM 677 CZ PHE A 47 -17.841 -24.365 12.096 1.00 0.00 C ATOM 0 H PHE A 47 -19.645 -24.993 7.871 1.00 0.00 H new ATOM 0 HA PHE A 47 -22.366 -25.953 8.388 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -21.351 -27.055 10.267 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -20.169 -27.149 8.977 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -18.138 -25.723 9.031 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -20.993 -25.539 12.187 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -16.516 -24.528 10.435 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -19.366 -24.347 13.586 1.00 0.00 H new ATOM 0 HZ PHE A 47 -17.126 -23.841 12.712 1.00 0.00 H new ATOM 687 N ALA A 48 -22.907 -24.593 10.605 1.00 0.00 N ATOM 688 CA ALA A 48 -23.414 -23.530 11.517 1.00 0.00 C ATOM 689 C ALA A 48 -23.404 -24.044 12.958 1.00 0.00 C ATOM 690 O ALA A 48 -23.811 -25.176 13.164 1.00 0.00 O ATOM 691 CB ALA A 48 -24.843 -23.156 11.119 1.00 0.00 C ATOM 692 OXT ALA A 48 -22.992 -23.298 13.830 1.00 0.00 O ATOM 0 H ALA A 48 -23.336 -25.510 10.727 1.00 0.00 H new ATOM 0 HA ALA A 48 -22.773 -22.651 11.441 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -25.215 -22.378 11.786 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -24.850 -22.788 10.093 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -25.483 -24.035 11.194 1.00 0.00 H new TER 698 ALA A 48