USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 339 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 19 TYR OH : rot -166:sc= -0.327 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.404 X(o=-0.73,f=-1.1) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -170:sc=-0.00845 (180deg=-0.128) USER MOD Single : A 13 HIS : no HD1:sc= -0.0233 X(o=-0.023,f=-0.017) USER MOD Single : A 17 THR OG1 : rot -41:sc= 0.999 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0533) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 72:sc= 1.04 USER MOD Single : A 24 MET CE :methyl -145:sc= -0.155 (180deg=-0.684) USER MOD Single : A 25 SER OG : rot 48:sc= 0.62 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.448 K(o=-0.45,f=-1.6) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 33 SER OG : rot -145:sc= 1.3 USER MOD Single : A 35 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-1.9) USER MOD Single : A 36 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.027) USER MOD Single : A 38 HIS : no HD1:sc= -0.343 X(o=-0.34,f=-0.016) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.88 F(o=-3.1,f=-0.88) USER MOD Single : A 42 THR OG1 : rot 65:sc= 0.16 USER MOD Single : A 46 ASN : amide:sc= -2.03! C(o=-2!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 77:sc= 0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.134 -29.187 5.436 1.00 0.00 N ATOM 2 CA SER A 1 7.899 -28.356 5.560 1.00 0.00 C ATOM 3 C SER A 1 8.225 -27.036 6.209 1.00 0.00 C ATOM 4 O SER A 1 7.751 -26.734 7.304 1.00 0.00 O ATOM 5 CB SER A 1 6.854 -29.081 6.429 1.00 0.00 C ATOM 6 OG SER A 1 5.584 -28.451 6.296 1.00 0.00 O ATOM 0 H1 SER A 1 8.898 -30.095 4.987 1.00 0.00 H new ATOM 0 H2 SER A 1 9.834 -28.684 4.853 1.00 0.00 H new ATOM 0 H3 SER A 1 9.532 -29.361 6.381 1.00 0.00 H new ATOM 0 HA SER A 1 7.499 -28.191 4.560 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.783 -30.127 6.129 1.00 0.00 H new ATOM 0 HB3 SER A 1 7.167 -29.069 7.473 1.00 0.00 H new ATOM 0 HG SER A 1 4.926 -28.920 6.851 1.00 0.00 H new ATOM 14 N SER A 2 9.056 -26.220 5.529 1.00 0.00 N ATOM 15 CA SER A 2 9.421 -24.939 6.079 1.00 0.00 C ATOM 16 C SER A 2 9.715 -24.038 4.919 1.00 0.00 C ATOM 17 O SER A 2 10.219 -24.480 3.888 1.00 0.00 O ATOM 18 CB SER A 2 10.675 -24.990 6.977 1.00 0.00 C ATOM 19 OG SER A 2 10.940 -23.700 7.523 1.00 0.00 O ATOM 0 H SER A 2 9.468 -26.435 4.621 1.00 0.00 H new ATOM 0 HA SER A 2 8.599 -24.590 6.704 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.527 -25.710 7.781 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.533 -25.331 6.398 1.00 0.00 H new ATOM 0 HG SER A 2 11.736 -23.743 8.093 1.00 0.00 H new ATOM 25 N THR A 3 9.398 -22.736 5.071 1.00 0.00 N ATOM 26 CA THR A 3 9.647 -21.805 4.006 1.00 0.00 C ATOM 27 C THR A 3 11.123 -21.470 4.053 1.00 0.00 C ATOM 28 O THR A 3 11.673 -21.131 5.100 1.00 0.00 O ATOM 29 CB THR A 3 8.872 -20.518 4.146 1.00 0.00 C ATOM 30 OG1 THR A 3 7.485 -20.801 4.312 1.00 0.00 O ATOM 31 CG2 THR A 3 9.087 -19.672 2.888 1.00 0.00 C ATOM 0 H THR A 3 8.979 -22.334 5.910 1.00 0.00 H new ATOM 0 HA THR A 3 9.335 -22.266 3.069 1.00 0.00 H new ATOM 0 HB THR A 3 9.222 -19.971 5.021 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.988 -19.961 4.404 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.531 -18.739 2.978 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.149 -19.453 2.774 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.734 -20.222 2.015 1.00 0.00 H new ATOM 39 N PRO A 4 11.765 -21.573 2.897 1.00 0.00 N ATOM 40 CA PRO A 4 13.208 -21.285 2.759 1.00 0.00 C ATOM 41 C PRO A 4 13.589 -19.945 3.309 1.00 0.00 C ATOM 42 O PRO A 4 14.611 -19.805 3.979 1.00 0.00 O ATOM 43 CB PRO A 4 13.439 -21.324 1.242 1.00 0.00 C ATOM 44 CG PRO A 4 12.352 -22.231 0.721 1.00 0.00 C ATOM 45 CD PRO A 4 11.155 -21.986 1.620 1.00 0.00 C ATOM 0 HA PRO A 4 13.813 -21.999 3.318 1.00 0.00 H new ATOM 0 HB2 PRO A 4 13.370 -20.328 0.804 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.429 -21.711 1.000 1.00 0.00 H new ATOM 0 HG2 PRO A 4 12.115 -22.003 -0.318 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.662 -23.275 0.756 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.502 -21.211 1.218 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.549 -22.885 1.736 1.00 0.00 H new ATOM 53 N ASP A 5 12.766 -18.928 3.031 1.00 0.00 N ATOM 54 CA ASP A 5 13.058 -17.613 3.519 1.00 0.00 C ATOM 55 C ASP A 5 11.751 -16.868 3.607 1.00 0.00 C ATOM 56 O ASP A 5 10.759 -17.387 4.111 1.00 0.00 O ATOM 57 CB ASP A 5 14.001 -16.832 2.598 1.00 0.00 C ATOM 58 CG ASP A 5 14.686 -15.681 3.321 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.434 -15.956 4.295 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.467 -14.510 2.907 1.00 0.00 O ATOM 0 H ASP A 5 11.912 -19.006 2.479 1.00 0.00 H new ATOM 0 HA ASP A 5 13.556 -17.707 4.484 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.756 -17.508 2.196 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.438 -16.443 1.750 1.00 0.00 H new ATOM 65 N GLY A 6 11.741 -15.624 3.111 1.00 0.00 N ATOM 66 CA GLY A 6 10.535 -14.832 3.159 1.00 0.00 C ATOM 67 C GLY A 6 10.710 -13.690 2.199 1.00 0.00 C ATOM 68 O GLY A 6 9.749 -13.214 1.609 1.00 0.00 O ATOM 0 H GLY A 6 12.544 -15.163 2.683 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.669 -15.434 2.885 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.359 -14.461 4.169 1.00 0.00 H new ATOM 72 N THR A 7 11.969 -13.221 2.031 1.00 0.00 N ATOM 73 CA THR A 7 12.222 -12.120 1.115 1.00 0.00 C ATOM 74 C THR A 7 12.745 -12.730 -0.140 1.00 0.00 C ATOM 75 O THR A 7 12.486 -12.254 -1.239 1.00 0.00 O ATOM 76 CB THR A 7 13.255 -11.138 1.626 1.00 0.00 C ATOM 77 OG1 THR A 7 12.749 -10.449 2.766 1.00 0.00 O ATOM 78 CG2 THR A 7 13.585 -10.143 0.508 1.00 0.00 C ATOM 0 H THR A 7 12.793 -13.585 2.509 1.00 0.00 H new ATOM 0 HA THR A 7 11.296 -11.562 0.980 1.00 0.00 H new ATOM 0 HB THR A 7 14.159 -11.671 1.920 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.423 -9.817 3.092 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.329 -9.430 0.864 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.981 -10.681 -0.353 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.680 -9.609 0.217 1.00 0.00 H new ATOM 86 N TRP A 8 13.500 -13.808 0.017 1.00 0.00 N ATOM 87 CA TRP A 8 14.056 -14.493 -1.106 1.00 0.00 C ATOM 88 C TRP A 8 12.897 -15.016 -1.956 1.00 0.00 C ATOM 89 O TRP A 8 12.971 -15.036 -3.180 1.00 0.00 O ATOM 90 CB TRP A 8 14.928 -15.684 -0.671 1.00 0.00 C ATOM 91 CG TRP A 8 14.741 -16.913 -1.515 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.488 -17.343 -2.564 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.686 -17.887 -1.347 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.978 -18.499 -3.056 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.867 -18.846 -2.316 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.652 -17.980 -0.466 1.00 0.00 C ATOM 97 CZ2 TRP A 8 13.030 -19.909 -2.429 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.797 -19.053 -0.570 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.986 -20.008 -1.544 1.00 0.00 C ATOM 0 H TRP A 8 13.734 -14.217 0.922 1.00 0.00 H new ATOM 0 HA TRP A 8 14.687 -13.801 -1.664 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.976 -15.387 -0.706 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.701 -15.929 0.366 1.00 0.00 H new ATOM 0 HD1 TRP A 8 16.361 -16.838 -2.950 1.00 0.00 H new ATOM 0 HE1 TRP A 8 15.354 -19.026 -3.844 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.506 -17.229 0.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 13.182 -20.656 -3.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.970 -19.147 0.118 1.00 0.00 H new ATOM 0 HH2 TRP A 8 11.305 -20.844 -1.612 1.00 0.00 H new ATOM 110 N VAL A 9 11.812 -15.451 -1.295 1.00 0.00 N ATOM 111 CA VAL A 9 10.670 -15.980 -2.023 1.00 0.00 C ATOM 112 C VAL A 9 9.988 -14.839 -2.740 1.00 0.00 C ATOM 113 O VAL A 9 9.314 -15.044 -3.746 1.00 0.00 O ATOM 114 CB VAL A 9 9.661 -16.638 -1.136 1.00 0.00 C ATOM 115 CG1 VAL A 9 9.057 -15.573 -0.211 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.622 -17.307 -2.017 1.00 0.00 C ATOM 0 H VAL A 9 11.711 -15.444 -0.280 1.00 0.00 H new ATOM 0 HA VAL A 9 11.049 -16.736 -2.711 1.00 0.00 H new ATOM 0 HB VAL A 9 10.108 -17.405 -0.504 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.318 -16.036 0.443 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.847 -15.125 0.393 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.576 -14.800 -0.811 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.874 -17.795 -1.392 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.138 -16.557 -2.643 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.106 -18.051 -2.650 1.00 0.00 H new ATOM 126 N LYS A 10 10.151 -13.609 -2.232 1.00 0.00 N ATOM 127 CA LYS A 10 9.518 -12.473 -2.883 1.00 0.00 C ATOM 128 C LYS A 10 10.124 -12.358 -4.256 1.00 0.00 C ATOM 129 O LYS A 10 9.515 -11.821 -5.167 1.00 0.00 O ATOM 130 CB LYS A 10 9.740 -11.134 -2.151 1.00 0.00 C ATOM 131 CG LYS A 10 8.991 -11.058 -0.822 1.00 0.00 C ATOM 132 CD LYS A 10 9.224 -9.729 -0.094 1.00 0.00 C ATOM 133 CE LYS A 10 8.505 -9.664 1.256 1.00 0.00 C ATOM 134 NZ LYS A 10 7.038 -9.711 1.063 1.00 0.00 N ATOM 0 H LYS A 10 10.698 -13.387 -1.400 1.00 0.00 H new ATOM 0 HA LYS A 10 8.443 -12.652 -2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.806 -10.995 -1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.416 -10.315 -2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.924 -11.188 -1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.309 -11.881 -0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.293 -9.586 0.061 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.881 -8.909 -0.724 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.822 -10.496 1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.780 -8.747 1.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.562 -9.497 1.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.759 -9.009 0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.760 -10.660 0.742 1.00 0.00 H new ATOM 148 N CYS A 11 11.360 -12.873 -4.413 1.00 0.00 N ATOM 149 CA CYS A 11 12.016 -12.818 -5.696 1.00 0.00 C ATOM 150 C CYS A 11 11.364 -13.853 -6.558 1.00 0.00 C ATOM 151 O CYS A 11 11.096 -13.622 -7.734 1.00 0.00 O ATOM 152 CB CYS A 11 13.525 -13.140 -5.620 1.00 0.00 C ATOM 153 SG CYS A 11 14.121 -13.923 -7.145 1.00 0.00 S ATOM 0 H CYS A 11 11.900 -13.320 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 11 11.923 -11.805 -6.088 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.084 -12.222 -5.439 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.714 -13.800 -4.774 1.00 0.00 H new ATOM 158 N ARG A 12 11.100 -15.031 -5.970 1.00 0.00 N ATOM 159 CA ARG A 12 10.478 -16.089 -6.701 1.00 0.00 C ATOM 160 C ARG A 12 9.183 -15.568 -7.227 1.00 0.00 C ATOM 161 O ARG A 12 8.837 -15.773 -8.381 1.00 0.00 O ATOM 162 CB ARG A 12 10.156 -17.292 -5.822 1.00 0.00 C ATOM 163 CG ARG A 12 11.389 -17.939 -5.246 1.00 0.00 C ATOM 164 CD ARG A 12 12.007 -18.948 -6.192 1.00 0.00 C ATOM 165 NE ARG A 12 13.129 -19.613 -5.491 1.00 0.00 N ATOM 166 CZ ARG A 12 13.589 -20.830 -5.925 1.00 0.00 C ATOM 167 NH1 ARG A 12 13.000 -21.442 -6.993 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.632 -21.432 -5.282 1.00 0.00 N ATOM 0 H ARG A 12 11.315 -15.251 -4.997 1.00 0.00 H new ATOM 0 HA ARG A 12 11.164 -16.409 -7.485 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.502 -16.978 -5.009 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.605 -18.028 -6.408 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.123 -17.169 -5.010 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.133 -18.433 -4.309 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.264 -19.683 -6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.363 -18.453 -7.096 1.00 0.00 H new ATOM 0 HE ARG A 12 13.561 -19.165 -4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.217 -20.994 -7.469 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.343 -22.347 -7.315 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.068 -20.977 -4.480 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.975 -22.337 -5.603 1.00 0.00 H new ATOM 182 N HIS A 13 8.447 -14.874 -6.369 1.00 0.00 N ATOM 183 CA HIS A 13 7.160 -14.330 -6.766 1.00 0.00 C ATOM 184 C HIS A 13 7.397 -13.182 -7.734 1.00 0.00 C ATOM 185 O HIS A 13 6.659 -13.011 -8.699 1.00 0.00 O ATOM 186 CB HIS A 13 6.355 -13.788 -5.578 1.00 0.00 C ATOM 187 CG HIS A 13 5.159 -12.986 -5.984 1.00 0.00 C ATOM 188 ND1 HIS A 13 4.024 -13.624 -6.479 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.970 -11.640 -5.955 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.182 -12.637 -6.733 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.705 -11.427 -6.435 1.00 0.00 N ATOM 0 H HIS A 13 8.717 -14.677 -5.405 1.00 0.00 H new ATOM 0 HA HIS A 13 6.589 -15.140 -7.220 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.029 -14.624 -4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.006 -13.168 -4.961 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.674 -10.892 -5.622 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.189 -12.781 -7.133 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.244 -10.524 -6.547 1.00 0.00 H new ATOM 199 N ASP A 14 8.433 -12.377 -7.476 1.00 0.00 N ATOM 200 CA ASP A 14 8.716 -11.233 -8.345 1.00 0.00 C ATOM 201 C ASP A 14 8.953 -11.737 -9.757 1.00 0.00 C ATOM 202 O ASP A 14 8.329 -11.272 -10.695 1.00 0.00 O ATOM 203 CB ASP A 14 9.968 -10.447 -7.916 1.00 0.00 C ATOM 204 CG ASP A 14 10.064 -9.097 -8.612 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.127 -8.275 -8.438 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.076 -8.871 -9.326 1.00 0.00 O ATOM 0 H ASP A 14 9.075 -12.492 -6.692 1.00 0.00 H new ATOM 0 HA ASP A 14 7.857 -10.566 -8.281 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.949 -10.297 -6.837 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.858 -11.034 -8.141 1.00 0.00 H new ATOM 211 N CYS A 15 9.864 -12.708 -9.921 1.00 0.00 N ATOM 212 CA CYS A 15 10.152 -13.214 -11.258 1.00 0.00 C ATOM 213 C CYS A 15 8.969 -13.999 -11.711 1.00 0.00 C ATOM 214 O CYS A 15 8.719 -14.119 -12.897 1.00 0.00 O ATOM 215 CB CYS A 15 11.394 -14.144 -11.319 1.00 0.00 C ATOM 216 SG CYS A 15 12.939 -13.230 -10.980 1.00 0.00 S ATOM 0 H CYS A 15 10.395 -13.143 -9.167 1.00 0.00 H new ATOM 0 HA CYS A 15 10.364 -12.353 -11.892 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.281 -14.950 -10.594 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.454 -14.607 -12.304 1.00 0.00 H new ATOM 221 N PHE A 16 8.217 -14.559 -10.762 1.00 0.00 N ATOM 222 CA PHE A 16 7.062 -15.344 -11.121 1.00 0.00 C ATOM 223 C PHE A 16 6.098 -14.454 -11.844 1.00 0.00 C ATOM 224 O PHE A 16 5.601 -14.799 -12.897 1.00 0.00 O ATOM 225 CB PHE A 16 6.343 -15.921 -9.930 1.00 0.00 C ATOM 226 CG PHE A 16 5.186 -16.754 -10.292 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.350 -17.870 -11.080 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.929 -16.432 -9.840 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.273 -18.650 -11.407 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.852 -17.215 -10.172 1.00 0.00 C ATOM 231 CZ PHE A 16 3.025 -18.323 -10.953 1.00 0.00 C ATOM 0 H PHE A 16 8.392 -14.479 -9.760 1.00 0.00 H new ATOM 0 HA PHE A 16 7.414 -16.174 -11.733 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.043 -16.519 -9.347 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.008 -15.106 -9.288 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.333 -18.132 -11.442 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.788 -15.559 -9.221 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.409 -19.525 -12.025 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.866 -16.955 -9.816 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.177 -18.940 -11.211 1.00 0.00 H new ATOM 241 N THR A 17 5.820 -13.277 -11.275 1.00 0.00 N ATOM 242 CA THR A 17 4.879 -12.367 -11.911 1.00 0.00 C ATOM 243 C THR A 17 5.451 -11.970 -13.246 1.00 0.00 C ATOM 244 O THR A 17 4.725 -11.827 -14.223 1.00 0.00 O ATOM 245 CB THR A 17 4.630 -11.112 -11.118 1.00 0.00 C ATOM 246 OG1 THR A 17 5.853 -10.418 -10.886 1.00 0.00 O ATOM 247 CG2 THR A 17 3.984 -11.501 -9.791 1.00 0.00 C ATOM 0 H THR A 17 6.223 -12.943 -10.399 1.00 0.00 H new ATOM 0 HA THR A 17 3.926 -12.889 -11.996 1.00 0.00 H new ATOM 0 HB THR A 17 3.968 -10.449 -11.675 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.559 -11.062 -10.669 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.796 -10.604 -9.201 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.042 -12.014 -9.982 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.653 -12.163 -9.241 1.00 0.00 H new ATOM 255 N LYS A 18 6.777 -11.780 -13.303 1.00 0.00 N ATOM 256 CA LYS A 18 7.409 -11.403 -14.556 1.00 0.00 C ATOM 257 C LYS A 18 7.242 -12.556 -15.510 1.00 0.00 C ATOM 258 O LYS A 18 7.144 -12.371 -16.721 1.00 0.00 O ATOM 259 CB LYS A 18 8.917 -11.121 -14.425 1.00 0.00 C ATOM 260 CG LYS A 18 9.211 -9.701 -13.950 1.00 0.00 C ATOM 261 CD LYS A 18 8.146 -9.173 -12.997 1.00 0.00 C ATOM 262 CE LYS A 18 8.656 -8.038 -12.122 1.00 0.00 C ATOM 263 NZ LYS A 18 9.079 -6.892 -12.955 1.00 0.00 N ATOM 0 H LYS A 18 7.412 -11.880 -12.511 1.00 0.00 H new ATOM 0 HA LYS A 18 6.935 -10.483 -14.899 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.356 -11.832 -13.725 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.398 -11.284 -15.389 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.181 -9.681 -13.453 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.282 -9.040 -14.814 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.288 -8.826 -13.573 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.796 -9.987 -12.362 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.874 -7.724 -11.431 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.494 -8.385 -11.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.296 -6.079 -12.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.927 -7.152 -13.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.312 -6.637 -13.610 1.00 0.00 H new ATOM 277 N TYR A 19 7.211 -13.777 -14.962 1.00 0.00 N ATOM 278 CA TYR A 19 7.074 -14.944 -15.786 1.00 0.00 C ATOM 279 C TYR A 19 5.649 -15.020 -16.253 1.00 0.00 C ATOM 280 O TYR A 19 5.382 -15.230 -17.428 1.00 0.00 O ATOM 281 CB TYR A 19 7.393 -16.226 -15.043 1.00 0.00 C ATOM 282 CG TYR A 19 6.712 -17.411 -15.594 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.147 -17.987 -16.763 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.631 -17.946 -14.946 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.508 -19.084 -17.274 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.992 -19.043 -15.456 1.00 0.00 C ATOM 287 CZ TYR A 19 5.430 -19.613 -16.621 1.00 0.00 C ATOM 288 OH TYR A 19 4.773 -20.745 -17.144 1.00 0.00 O ATOM 0 H TYR A 19 7.279 -13.963 -13.961 1.00 0.00 H new ATOM 0 HA TYR A 19 7.779 -14.853 -16.612 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.470 -16.392 -15.067 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.112 -16.109 -13.996 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.998 -17.572 -17.282 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.281 -17.500 -14.027 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.856 -19.532 -18.193 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.141 -19.460 -14.939 1.00 0.00 H new ATOM 0 HH TYR A 19 3.910 -20.859 -16.694 1.00 0.00 H new ATOM 298 N LYS A 20 4.708 -14.868 -15.322 1.00 0.00 N ATOM 299 CA LYS A 20 3.313 -14.929 -15.676 1.00 0.00 C ATOM 300 C LYS A 20 3.066 -13.865 -16.687 1.00 0.00 C ATOM 301 O LYS A 20 2.301 -14.047 -17.623 1.00 0.00 O ATOM 302 CB LYS A 20 2.393 -14.675 -14.495 1.00 0.00 C ATOM 303 CG LYS A 20 2.603 -15.677 -13.387 1.00 0.00 C ATOM 304 CD LYS A 20 2.187 -17.096 -13.788 1.00 0.00 C ATOM 305 CE LYS A 20 0.775 -17.445 -13.331 1.00 0.00 C ATOM 306 NZ LYS A 20 0.426 -18.823 -13.743 1.00 0.00 N ATOM 0 H LYS A 20 4.894 -14.704 -14.333 1.00 0.00 H new ATOM 0 HA LYS A 20 3.100 -15.931 -16.049 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.565 -13.669 -14.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.356 -14.716 -14.828 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.654 -15.679 -13.098 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.032 -15.369 -12.511 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.249 -17.196 -14.872 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.890 -17.811 -13.361 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.703 -17.353 -12.247 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.063 -16.739 -13.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.539 -19.047 -13.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.475 -18.899 -14.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.096 -19.494 -13.315 1.00 0.00 H new ATOM 320 N SER A 21 3.724 -12.721 -16.509 1.00 0.00 N ATOM 321 CA SER A 21 3.549 -11.620 -17.449 1.00 0.00 C ATOM 322 C SER A 21 4.097 -12.074 -18.784 1.00 0.00 C ATOM 323 O SER A 21 3.658 -11.618 -19.836 1.00 0.00 O ATOM 324 CB SER A 21 4.300 -10.339 -17.040 1.00 0.00 C ATOM 325 OG SER A 21 3.748 -9.811 -15.841 1.00 0.00 O ATOM 0 H SER A 21 4.369 -12.536 -15.741 1.00 0.00 H new ATOM 0 HA SER A 21 2.487 -11.375 -17.479 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.358 -10.558 -16.897 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.233 -9.599 -17.837 1.00 0.00 H new ATOM 0 HG SER A 21 3.992 -10.388 -15.087 1.00 0.00 H new ATOM 331 N CYS A 22 5.083 -12.992 -18.749 1.00 0.00 N ATOM 332 CA CYS A 22 5.673 -13.486 -19.977 1.00 0.00 C ATOM 333 C CYS A 22 4.653 -14.371 -20.648 1.00 0.00 C ATOM 334 O CYS A 22 4.518 -14.369 -21.866 1.00 0.00 O ATOM 335 CB CYS A 22 6.945 -14.326 -19.740 1.00 0.00 C ATOM 336 SG CYS A 22 7.916 -14.526 -21.268 1.00 0.00 S ATOM 0 H CYS A 22 5.471 -13.391 -17.894 1.00 0.00 H new ATOM 0 HA CYS A 22 5.955 -12.625 -20.583 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.560 -13.847 -18.978 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.667 -15.307 -19.355 1.00 0.00 H new ATOM 341 N GLN A 23 3.915 -15.155 -19.843 1.00 0.00 N ATOM 342 CA GLN A 23 2.913 -16.042 -20.404 1.00 0.00 C ATOM 343 C GLN A 23 1.777 -15.187 -20.913 1.00 0.00 C ATOM 344 O GLN A 23 1.021 -15.599 -21.790 1.00 0.00 O ATOM 345 CB GLN A 23 2.334 -17.043 -19.381 1.00 0.00 C ATOM 346 CG GLN A 23 3.321 -18.156 -19.023 1.00 0.00 C ATOM 347 CD GLN A 23 2.547 -19.277 -18.349 1.00 0.00 C ATOM 348 OE1 GLN A 23 2.299 -19.241 -17.147 1.00 0.00 O ATOM 349 NE2 GLN A 23 2.152 -20.303 -19.143 1.00 0.00 N ATOM 0 H GLN A 23 3.999 -15.185 -18.827 1.00 0.00 H new ATOM 0 HA GLN A 23 3.394 -16.625 -21.189 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.051 -16.508 -18.475 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.424 -17.486 -19.786 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.821 -18.524 -19.919 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.097 -17.777 -18.358 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.378 -20.295 -20.138 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.628 -21.083 -18.746 1.00 0.00 H new ATOM 358 N MET A 24 1.643 -13.964 -20.358 1.00 0.00 N ATOM 359 CA MET A 24 0.581 -13.086 -20.787 1.00 0.00 C ATOM 360 C MET A 24 1.036 -12.417 -22.038 1.00 0.00 C ATOM 361 O MET A 24 0.234 -11.866 -22.793 1.00 0.00 O ATOM 362 CB MET A 24 0.256 -12.001 -19.773 1.00 0.00 C ATOM 363 CG MET A 24 -0.378 -12.559 -18.512 1.00 0.00 C ATOM 364 SD MET A 24 -2.082 -13.142 -18.773 1.00 0.00 S ATOM 365 CE MET A 24 -1.649 -14.908 -18.775 1.00 0.00 C ATOM 0 H MET A 24 2.250 -13.586 -19.631 1.00 0.00 H new ATOM 0 HA MET A 24 -0.318 -13.688 -20.922 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.169 -11.467 -19.511 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.420 -11.275 -20.226 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.230 -13.384 -18.140 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.377 -11.790 -17.740 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.289 -15.439 -19.480 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.607 -15.027 -19.071 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.791 -15.319 -17.775 1.00 0.00 H new ATOM 375 N SER A 25 2.349 -12.450 -22.284 1.00 0.00 N ATOM 376 CA SER A 25 2.882 -11.826 -23.472 1.00 0.00 C ATOM 377 C SER A 25 2.436 -12.642 -24.648 1.00 0.00 C ATOM 378 O SER A 25 2.010 -13.789 -24.508 1.00 0.00 O ATOM 379 CB SER A 25 4.420 -11.759 -23.500 1.00 0.00 C ATOM 380 OG SER A 25 4.895 -10.964 -22.421 1.00 0.00 O ATOM 0 H SER A 25 3.041 -12.896 -21.682 1.00 0.00 H new ATOM 0 HA SER A 25 2.516 -10.799 -23.494 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.837 -12.764 -23.432 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.756 -11.338 -24.448 1.00 0.00 H new ATOM 0 HG SER A 25 4.454 -11.242 -21.591 1.00 0.00 H new ATOM 386 N ASP A 26 2.539 -12.052 -25.849 1.00 0.00 N ATOM 387 CA ASP A 26 2.132 -12.746 -27.047 1.00 0.00 C ATOM 388 C ASP A 26 3.285 -13.600 -27.480 1.00 0.00 C ATOM 389 O ASP A 26 3.259 -14.202 -28.552 1.00 0.00 O ATOM 390 CB ASP A 26 1.796 -11.805 -28.196 1.00 0.00 C ATOM 391 CG ASP A 26 0.629 -10.889 -27.864 1.00 0.00 C ATOM 392 OD1 ASP A 26 -0.409 -11.409 -27.377 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.761 -9.659 -28.091 1.00 0.00 O ATOM 0 H ASP A 26 2.897 -11.109 -26.000 1.00 0.00 H new ATOM 0 HA ASP A 26 1.233 -13.318 -26.816 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.671 -11.202 -28.438 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.556 -12.390 -29.084 1.00 0.00 H new ATOM 398 N SER A 27 4.328 -13.667 -26.644 1.00 0.00 N ATOM 399 CA SER A 27 5.480 -14.461 -26.986 1.00 0.00 C ATOM 400 C SER A 27 5.148 -15.877 -26.640 1.00 0.00 C ATOM 401 O SER A 27 5.864 -16.803 -27.005 1.00 0.00 O ATOM 402 CB SER A 27 6.752 -14.068 -26.211 1.00 0.00 C ATOM 403 OG SER A 27 7.122 -12.732 -26.528 1.00 0.00 O ATOM 0 H SER A 27 4.385 -13.186 -25.746 1.00 0.00 H new ATOM 0 HA SER A 27 5.694 -14.308 -28.044 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.578 -14.161 -25.139 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.566 -14.749 -26.462 1.00 0.00 H new ATOM 0 HG SER A 27 7.930 -12.489 -26.030 1.00 0.00 H new ATOM 409 N CYS A 28 4.033 -16.066 -25.920 1.00 0.00 N ATOM 410 CA CYS A 28 3.634 -17.390 -25.539 1.00 0.00 C ATOM 411 C CYS A 28 2.764 -17.919 -26.642 1.00 0.00 C ATOM 412 O CYS A 28 1.553 -18.051 -26.488 1.00 0.00 O ATOM 413 CB CYS A 28 2.828 -17.423 -24.232 1.00 0.00 C ATOM 414 SG CYS A 28 2.432 -19.131 -23.728 1.00 0.00 S ATOM 0 H CYS A 28 3.413 -15.320 -25.603 1.00 0.00 H new ATOM 0 HA CYS A 28 4.532 -17.987 -25.377 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.396 -16.933 -23.441 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.905 -16.858 -24.359 1.00 0.00 H new ATOM 419 N HIS A 29 3.387 -18.232 -27.794 1.00 0.00 N ATOM 420 CA HIS A 29 2.635 -18.751 -28.911 1.00 0.00 C ATOM 421 C HIS A 29 3.008 -20.192 -29.055 1.00 0.00 C ATOM 422 O HIS A 29 2.188 -21.026 -29.430 1.00 0.00 O ATOM 423 CB HIS A 29 2.950 -18.044 -30.237 1.00 0.00 C ATOM 424 CG HIS A 29 4.419 -17.959 -30.537 1.00 0.00 C ATOM 425 ND1 HIS A 29 5.023 -18.910 -31.355 1.00 0.00 N ATOM 426 CD2 HIS A 29 5.338 -17.047 -30.119 1.00 0.00 C ATOM 427 CE1 HIS A 29 6.290 -18.541 -31.403 1.00 0.00 C ATOM 428 NE2 HIS A 29 6.529 -17.430 -30.677 1.00 0.00 N ATOM 0 H HIS A 29 4.389 -18.131 -27.957 1.00 0.00 H new ATOM 0 HA HIS A 29 1.575 -18.595 -28.709 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.452 -18.573 -31.049 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.534 -17.037 -30.210 1.00 0.00 H new ATOM 0 HD1 HIS A 29 4.586 -19.710 -31.813 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.164 -16.195 -29.478 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.049 -19.069 -31.961 1.00 0.00 H new ATOM 436 N ASP A 30 4.277 -20.511 -28.750 1.00 0.00 N ATOM 437 CA ASP A 30 4.729 -21.868 -28.854 1.00 0.00 C ATOM 438 C ASP A 30 4.973 -22.347 -27.461 1.00 0.00 C ATOM 439 O ASP A 30 5.264 -21.563 -26.563 1.00 0.00 O ATOM 440 CB ASP A 30 6.042 -22.022 -29.654 1.00 0.00 C ATOM 441 CG ASP A 30 5.813 -21.913 -31.157 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.629 -21.963 -31.580 1.00 0.00 O ATOM 443 OD2 ASP A 30 6.820 -21.778 -31.899 1.00 0.00 O ATOM 0 H ASP A 30 4.982 -19.844 -28.436 1.00 0.00 H new ATOM 0 HA ASP A 30 3.969 -22.441 -29.385 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.750 -21.256 -29.339 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.494 -22.987 -29.426 1.00 0.00 H new ATOM 448 N GLU A 31 4.855 -23.662 -27.256 1.00 0.00 N ATOM 449 CA GLU A 31 5.067 -24.220 -25.935 1.00 0.00 C ATOM 450 C GLU A 31 6.518 -24.003 -25.573 1.00 0.00 C ATOM 451 O GLU A 31 6.839 -23.695 -24.439 1.00 0.00 O ATOM 452 CB GLU A 31 4.781 -25.730 -25.859 1.00 0.00 C ATOM 453 CG GLU A 31 3.283 -26.054 -25.991 1.00 0.00 C ATOM 454 CD GLU A 31 3.118 -27.568 -26.029 1.00 0.00 C ATOM 455 OE1 GLU A 31 4.153 -28.273 -26.166 1.00 0.00 O ATOM 456 OE2 GLU A 31 1.955 -28.037 -25.922 1.00 0.00 O ATOM 0 H GLU A 31 4.618 -24.342 -27.978 1.00 0.00 H new ATOM 0 HA GLU A 31 4.378 -23.723 -25.252 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.331 -26.241 -26.650 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.151 -26.119 -24.911 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.729 -25.633 -25.152 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.877 -25.606 -26.898 1.00 0.00 H new ATOM 463 N GLN A 32 7.423 -24.172 -26.560 1.00 0.00 N ATOM 464 CA GLN A 32 8.838 -23.990 -26.300 1.00 0.00 C ATOM 465 C GLN A 32 9.071 -22.532 -26.007 1.00 0.00 C ATOM 466 O GLN A 32 9.820 -22.184 -25.102 1.00 0.00 O ATOM 467 CB GLN A 32 9.709 -24.366 -27.489 1.00 0.00 C ATOM 468 CG GLN A 32 11.202 -24.280 -27.172 1.00 0.00 C ATOM 469 CD GLN A 32 11.978 -24.754 -28.392 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.397 -25.174 -29.387 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.329 -24.687 -28.312 1.00 0.00 N ATOM 0 H GLN A 32 7.191 -24.429 -27.520 1.00 0.00 H new ATOM 0 HA GLN A 32 9.108 -24.638 -25.466 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.466 -25.380 -27.807 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.480 -23.706 -28.326 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.478 -23.256 -26.921 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.442 -24.897 -26.306 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.773 -24.331 -27.465 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.902 -24.993 -29.098 1.00 0.00 H new ATOM 480 N SER A 33 8.430 -21.652 -26.785 1.00 0.00 N ATOM 481 CA SER A 33 8.608 -20.223 -26.576 1.00 0.00 C ATOM 482 C SER A 33 8.089 -19.892 -25.191 1.00 0.00 C ATOM 483 O SER A 33 8.705 -19.130 -24.453 1.00 0.00 O ATOM 484 CB SER A 33 7.842 -19.354 -27.591 1.00 0.00 C ATOM 485 OG SER A 33 8.129 -17.979 -27.373 1.00 0.00 O ATOM 0 H SER A 33 7.799 -21.902 -27.546 1.00 0.00 H new ATOM 0 HA SER A 33 9.669 -20.003 -26.699 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.122 -19.635 -28.606 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.770 -19.529 -27.496 1.00 0.00 H new ATOM 0 HG SER A 33 7.329 -17.444 -27.560 1.00 0.00 H new ATOM 491 N CYS A 34 6.930 -20.473 -24.820 1.00 0.00 N ATOM 492 CA CYS A 34 6.368 -20.202 -23.506 1.00 0.00 C ATOM 493 C CYS A 34 7.274 -20.853 -22.481 1.00 0.00 C ATOM 494 O CYS A 34 7.391 -20.383 -21.356 1.00 0.00 O ATOM 495 CB CYS A 34 4.945 -20.775 -23.318 1.00 0.00 C ATOM 496 SG CYS A 34 3.883 -19.616 -22.408 1.00 0.00 S ATOM 0 H CYS A 34 6.388 -21.113 -25.401 1.00 0.00 H new ATOM 0 HA CYS A 34 6.298 -19.120 -23.391 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.504 -20.987 -24.292 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.000 -21.721 -22.780 1.00 0.00 H new ATOM 501 N HIS A 35 7.929 -21.965 -22.870 1.00 0.00 N ATOM 502 CA HIS A 35 8.822 -22.652 -21.953 1.00 0.00 C ATOM 503 C HIS A 35 9.976 -21.733 -21.672 1.00 0.00 C ATOM 504 O HIS A 35 10.500 -21.704 -20.572 1.00 0.00 O ATOM 505 CB HIS A 35 9.387 -23.957 -22.518 1.00 0.00 C ATOM 506 CG HIS A 35 10.414 -24.592 -21.637 1.00 0.00 C ATOM 507 ND1 HIS A 35 10.048 -25.111 -20.398 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.744 -24.767 -21.850 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.178 -25.585 -19.900 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.222 -25.403 -20.734 1.00 0.00 N ATOM 0 H HIS A 35 7.851 -22.389 -23.794 1.00 0.00 H new ATOM 0 HA HIS A 35 8.249 -22.906 -21.061 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.569 -24.660 -22.675 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.829 -23.760 -23.495 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.309 -24.467 -22.720 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.256 -26.064 -18.935 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.187 -25.686 -20.566 1.00 0.00 H new ATOM 518 N GLN A 36 10.392 -20.960 -22.692 1.00 0.00 N ATOM 519 CA GLN A 36 11.507 -20.045 -22.517 1.00 0.00 C ATOM 520 C GLN A 36 11.142 -19.082 -21.434 1.00 0.00 C ATOM 521 O GLN A 36 11.982 -18.659 -20.668 1.00 0.00 O ATOM 522 CB GLN A 36 11.817 -19.235 -23.768 1.00 0.00 C ATOM 523 CG GLN A 36 12.420 -20.085 -24.877 1.00 0.00 C ATOM 524 CD GLN A 36 13.901 -20.249 -24.595 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.709 -19.399 -24.951 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.269 -21.369 -23.935 1.00 0.00 N ATOM 0 H GLN A 36 9.975 -20.958 -23.623 1.00 0.00 H new ATOM 0 HA GLN A 36 12.388 -20.641 -22.280 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.902 -18.767 -24.130 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.508 -18.431 -23.515 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.931 -21.058 -24.919 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.268 -19.610 -25.846 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.564 -22.052 -23.656 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.252 -21.532 -23.715 1.00 0.00 H new ATOM 535 N CYS A 37 9.863 -18.716 -21.365 1.00 0.00 N ATOM 536 CA CYS A 37 9.422 -17.778 -20.341 1.00 0.00 C ATOM 537 C CYS A 37 9.672 -18.414 -19.009 1.00 0.00 C ATOM 538 O CYS A 37 10.105 -17.761 -18.063 1.00 0.00 O ATOM 539 CB CYS A 37 7.927 -17.457 -20.417 1.00 0.00 C ATOM 540 SG CYS A 37 7.534 -16.427 -21.868 1.00 0.00 S ATOM 0 H CYS A 37 9.130 -19.047 -21.992 1.00 0.00 H new ATOM 0 HA CYS A 37 9.971 -16.848 -20.490 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.357 -18.385 -20.464 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.619 -16.939 -19.509 1.00 0.00 H new ATOM 545 N HIS A 38 9.403 -19.709 -18.923 1.00 0.00 N ATOM 546 CA HIS A 38 9.590 -20.421 -17.678 1.00 0.00 C ATOM 547 C HIS A 38 11.062 -20.552 -17.446 1.00 0.00 C ATOM 548 O HIS A 38 11.538 -20.449 -16.324 1.00 0.00 O ATOM 549 CB HIS A 38 8.990 -21.817 -17.698 1.00 0.00 C ATOM 550 CG HIS A 38 9.066 -22.498 -16.389 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.956 -22.521 -15.548 1.00 0.00 N ATOM 552 CD2 HIS A 38 10.108 -23.138 -15.816 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.367 -23.179 -14.488 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.656 -23.574 -14.597 1.00 0.00 N ATOM 0 H HIS A 38 9.058 -20.279 -19.695 1.00 0.00 H new ATOM 0 HA HIS A 38 9.087 -19.859 -16.891 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.947 -21.754 -18.008 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.508 -22.418 -18.445 1.00 0.00 H new ATOM 0 HD2 HIS A 38 11.095 -23.278 -16.232 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.746 -23.381 -13.628 1.00 0.00 H new ATOM 0 HE2 HIS A 38 10.191 -24.097 -13.904 1.00 0.00 H new ATOM 562 N VAL A 39 11.799 -20.796 -18.510 1.00 0.00 N ATOM 563 CA VAL A 39 13.226 -20.941 -18.394 1.00 0.00 C ATOM 564 C VAL A 39 13.785 -19.614 -17.956 1.00 0.00 C ATOM 565 O VAL A 39 14.723 -19.552 -17.163 1.00 0.00 O ATOM 566 CB VAL A 39 13.871 -21.323 -19.680 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.382 -21.198 -19.518 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.428 -22.740 -20.020 1.00 0.00 C ATOM 0 H VAL A 39 11.432 -20.897 -19.456 1.00 0.00 H new ATOM 0 HA VAL A 39 13.431 -21.737 -17.678 1.00 0.00 H new ATOM 0 HB VAL A 39 13.577 -20.671 -20.503 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.872 -21.474 -20.452 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.637 -20.169 -19.265 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.719 -21.861 -18.721 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.886 -23.049 -20.960 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.738 -23.419 -19.225 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.343 -22.768 -20.118 1.00 0.00 H new ATOM 578 N LYS A 40 13.213 -18.517 -18.477 1.00 0.00 N ATOM 579 CA LYS A 40 13.693 -17.202 -18.104 1.00 0.00 C ATOM 580 C LYS A 40 13.404 -17.041 -16.655 1.00 0.00 C ATOM 581 O LYS A 40 14.173 -16.452 -15.923 1.00 0.00 O ATOM 582 CB LYS A 40 13.003 -16.058 -18.863 1.00 0.00 C ATOM 583 CG LYS A 40 13.471 -15.959 -20.314 1.00 0.00 C ATOM 584 CD LYS A 40 12.337 -15.598 -21.268 1.00 0.00 C ATOM 585 CE LYS A 40 12.517 -14.220 -21.896 1.00 0.00 C ATOM 586 NZ LYS A 40 13.573 -14.259 -22.931 1.00 0.00 N ATOM 0 H LYS A 40 12.438 -18.524 -19.140 1.00 0.00 H new ATOM 0 HA LYS A 40 14.754 -17.142 -18.347 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.924 -16.210 -18.841 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.203 -15.115 -18.354 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.258 -15.208 -20.389 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.908 -16.910 -20.617 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.278 -16.348 -22.057 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.390 -15.627 -20.729 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.577 -13.889 -22.338 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.780 -13.494 -21.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.684 -13.313 -23.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.472 -14.554 -22.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.307 -14.937 -23.673 1.00 0.00 H new ATOM 600 N HIS A 41 12.254 -17.572 -16.221 1.00 0.00 N ATOM 601 CA HIS A 41 11.883 -17.486 -14.833 1.00 0.00 C ATOM 602 C HIS A 41 12.896 -18.262 -14.050 1.00 0.00 C ATOM 603 O HIS A 41 13.328 -17.844 -12.993 1.00 0.00 O ATOM 604 CB HIS A 41 10.522 -18.092 -14.549 1.00 0.00 C ATOM 605 CG HIS A 41 10.185 -18.149 -13.089 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.673 -17.187 -12.279 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.401 -19.320 -12.368 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.567 -17.757 -11.039 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 10.012 -19.024 -11.143 1.00 0.00 N flip ATOM 0 H HIS A 41 11.582 -18.057 -16.815 1.00 0.00 H new ATOM 0 HA HIS A 41 11.843 -16.432 -14.559 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.759 -17.511 -15.067 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.489 -19.101 -14.961 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.797 -20.258 -12.729 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.196 -17.280 -10.144 1.00 0.00 H new ATOM 0 HE2 HIS A 41 10.044 -19.680 -10.363 1.00 0.00 H new ATOM 617 N THR A 42 13.283 -19.428 -14.580 1.00 0.00 N ATOM 618 CA THR A 42 14.239 -20.259 -13.906 1.00 0.00 C ATOM 619 C THR A 42 15.533 -19.471 -13.755 1.00 0.00 C ATOM 620 O THR A 42 16.127 -19.443 -12.687 1.00 0.00 O ATOM 621 CB THR A 42 14.541 -21.531 -14.668 1.00 0.00 C ATOM 622 OG1 THR A 42 13.390 -22.371 -14.689 1.00 0.00 O ATOM 623 CG2 THR A 42 15.698 -22.245 -13.997 1.00 0.00 C ATOM 0 H THR A 42 12.942 -19.800 -15.467 1.00 0.00 H new ATOM 0 HA THR A 42 13.816 -20.542 -12.942 1.00 0.00 H new ATOM 0 HB THR A 42 14.810 -21.288 -15.696 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.673 -21.930 -15.191 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.923 -23.163 -14.540 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.575 -21.598 -13.999 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.429 -22.488 -12.969 1.00 0.00 H new ATOM 631 N ASP A 43 15.980 -18.816 -14.840 1.00 0.00 N ATOM 632 CA ASP A 43 17.225 -18.047 -14.778 1.00 0.00 C ATOM 633 C ASP A 43 16.980 -16.806 -13.933 1.00 0.00 C ATOM 634 O ASP A 43 17.870 -16.334 -13.228 1.00 0.00 O ATOM 635 CB ASP A 43 17.715 -17.580 -16.158 1.00 0.00 C ATOM 636 CG ASP A 43 18.237 -18.738 -17.000 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.487 -19.827 -16.417 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.391 -18.548 -18.234 1.00 0.00 O ATOM 0 H ASP A 43 15.510 -18.805 -15.745 1.00 0.00 H new ATOM 0 HA ASP A 43 17.987 -18.701 -14.355 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.898 -17.088 -16.685 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.505 -16.839 -16.031 1.00 0.00 H new ATOM 643 N CYS A 44 15.760 -16.267 -14.003 1.00 0.00 N ATOM 644 CA CYS A 44 15.431 -15.063 -13.240 1.00 0.00 C ATOM 645 C CYS A 44 15.467 -15.428 -11.805 1.00 0.00 C ATOM 646 O CYS A 44 15.903 -14.658 -10.965 1.00 0.00 O ATOM 647 CB CYS A 44 14.011 -14.514 -13.550 1.00 0.00 C ATOM 648 SG CYS A 44 13.743 -12.862 -12.816 1.00 0.00 S ATOM 0 H CYS A 44 14.997 -16.638 -14.570 1.00 0.00 H new ATOM 0 HA CYS A 44 16.150 -14.289 -13.508 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.871 -14.458 -14.630 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.262 -15.207 -13.167 1.00 0.00 H new ATOM 653 N VAL A 45 15.003 -16.623 -11.507 1.00 0.00 N ATOM 654 CA VAL A 45 14.968 -17.073 -10.159 1.00 0.00 C ATOM 655 C VAL A 45 16.358 -17.464 -9.759 1.00 0.00 C ATOM 656 O VAL A 45 16.782 -17.208 -8.663 1.00 0.00 O ATOM 657 CB VAL A 45 14.079 -18.270 -9.985 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.663 -19.160 -8.873 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.665 -17.775 -9.676 1.00 0.00 C ATOM 0 H VAL A 45 14.648 -17.291 -12.191 1.00 0.00 H new ATOM 0 HA VAL A 45 14.575 -16.264 -9.543 1.00 0.00 H new ATOM 0 HB VAL A 45 14.026 -18.877 -10.889 1.00 0.00 H new ATOM 0 HG11 VAL A 45 14.027 -20.034 -8.735 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.666 -19.481 -9.153 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.710 -18.595 -7.942 1.00 0.00 H new ATOM 0 HG21 VAL A 45 12.001 -18.629 -9.545 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.679 -17.183 -8.761 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.307 -17.160 -10.501 1.00 0.00 H new ATOM 669 N ASN A 46 17.073 -18.082 -10.658 1.00 0.00 N ATOM 670 CA ASN A 46 18.414 -18.524 -10.354 1.00 0.00 C ATOM 671 C ASN A 46 19.281 -17.322 -10.042 1.00 0.00 C ATOM 672 O ASN A 46 20.204 -17.412 -9.239 1.00 0.00 O ATOM 673 CB ASN A 46 19.052 -19.254 -11.508 1.00 0.00 C ATOM 674 CG ASN A 46 18.638 -20.711 -11.562 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.498 -21.368 -10.536 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.437 -21.231 -12.790 1.00 0.00 N ATOM 0 H ASN A 46 16.755 -18.292 -11.604 1.00 0.00 H new ATOM 0 HA ASN A 46 18.340 -19.203 -9.504 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.776 -18.765 -12.442 1.00 0.00 H new ATOM 0 HB3 ASN A 46 20.137 -19.189 -11.422 1.00 0.00 H new ATOM 0 HD21 ASN A 46 18.157 -22.207 -12.891 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.565 -20.649 -13.618 1.00 0.00 H new ATOM 683 N THR A 47 19.006 -16.192 -10.673 1.00 0.00 N ATOM 684 CA THR A 47 19.829 -15.015 -10.435 1.00 0.00 C ATOM 685 C THR A 47 19.189 -14.183 -9.350 1.00 0.00 C ATOM 686 O THR A 47 19.865 -13.709 -8.438 1.00 0.00 O ATOM 687 CB THR A 47 19.975 -14.140 -11.655 1.00 0.00 C ATOM 688 OG1 THR A 47 20.561 -14.883 -12.721 1.00 0.00 O ATOM 689 CG2 THR A 47 20.860 -12.940 -11.298 1.00 0.00 C ATOM 0 H THR A 47 18.242 -16.064 -11.336 1.00 0.00 H new ATOM 0 HA THR A 47 20.819 -15.373 -10.154 1.00 0.00 H new ATOM 0 HB THR A 47 18.995 -13.790 -11.978 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.886 -15.471 -13.120 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.974 -12.299 -12.172 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.396 -12.374 -10.490 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.840 -13.293 -10.977 1.00 0.00 H new ATOM 697 N GLY A 48 17.873 -13.993 -9.433 1.00 0.00 N ATOM 698 CA GLY A 48 17.192 -13.171 -8.455 1.00 0.00 C ATOM 699 C GLY A 48 17.153 -13.895 -7.119 1.00 0.00 C ATOM 700 O GLY A 48 17.336 -13.279 -6.071 1.00 0.00 O ATOM 0 H GLY A 48 17.273 -14.392 -10.155 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.705 -12.215 -8.347 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.179 -12.952 -8.791 1.00 0.00 H new ATOM 704 N CYS A 49 16.911 -15.222 -7.134 1.00 0.00 N ATOM 705 CA CYS A 49 16.820 -15.949 -5.875 1.00 0.00 C ATOM 706 C CYS A 49 17.293 -17.369 -6.107 1.00 0.00 C ATOM 707 O CYS A 49 16.513 -18.321 -6.076 1.00 0.00 O ATOM 708 CB CYS A 49 15.379 -16.011 -5.339 1.00 0.00 C ATOM 709 SG CYS A 49 14.168 -15.894 -6.692 1.00 0.00 S ATOM 0 H CYS A 49 16.781 -15.784 -7.975 1.00 0.00 H new ATOM 0 HA CYS A 49 17.435 -15.425 -5.143 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.231 -16.943 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.216 -15.199 -4.631 1.00 0.00 H new ATOM 714 N PRO A 50 18.584 -17.507 -6.334 1.00 0.00 N ATOM 715 CA PRO A 50 19.212 -18.812 -6.570 1.00 0.00 C ATOM 716 C PRO A 50 18.754 -19.855 -5.589 1.00 0.00 C ATOM 717 O PRO A 50 18.353 -20.962 -6.045 1.00 0.00 O ATOM 718 CB PRO A 50 20.732 -18.539 -6.395 1.00 0.00 C ATOM 719 CG PRO A 50 20.832 -17.074 -5.964 1.00 0.00 C ATOM 720 CD PRO A 50 19.539 -16.425 -6.400 1.00 0.00 C ATOM 721 OXT PRO A 50 18.796 -19.573 -4.359 1.00 0.00 O ATOM 0 HA PRO A 50 18.952 -19.206 -7.552 1.00 0.00 H new ATOM 0 HB2 PRO A 50 21.167 -19.200 -5.645 1.00 0.00 H new ATOM 0 HB3 PRO A 50 21.273 -18.713 -7.325 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.966 -16.992 -4.885 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.689 -16.588 -6.429 1.00 0.00 H new ATOM 0 HD2 PRO A 50 19.260 -15.602 -5.742 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.614 -16.016 -7.408 1.00 0.00 H new TER 729 PRO A 50