USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=16 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 180:sc= -0.0801 USER MOD Set 1.2: A 20 LYS NZ :NH3+ 153:sc= 1.2 (180deg=-0.00319) USER MOD Set 1.3: A 23 GLN : amide:sc= 0.943 K(o=2.1,f=-3.6) USER MOD Set 2.1: A 17 THR OG1 : rot -48:sc= 0.987 USER MOD Set 2.2: A 18 LYS NZ :NH3+ -123:sc= 0.333 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc=-0.00499 X(o=-0.005,f=-0.029) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -145:sc= -0.127 (180deg=-0.607) USER MOD Single : A 25 SER OG : rot 51:sc= 0.694 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.135 X(o=-0.13,f=-0.059) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.938 K(o=-0.94,f=-1.7) USER MOD Single : A 36 GLN : amide:sc= -0.179 X(o=-0.18,f=-0.019) USER MOD Single : A 38 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.0091) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.996 F(o=-3.3,f=-1) USER MOD Single : A 42 THR OG1 : rot 63:sc= 0.22 USER MOD Single : A 46 ASN : amide:sc= -2.21! C(o=-2.2!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.361 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.338 -30.128 5.893 1.00 0.00 N ATOM 2 CA SER A 1 10.088 -29.350 6.144 1.00 0.00 C ATOM 3 C SER A 1 10.403 -28.107 6.935 1.00 0.00 C ATOM 4 O SER A 1 10.381 -28.115 8.165 1.00 0.00 O ATOM 5 CB SER A 1 9.084 -30.196 6.949 1.00 0.00 C ATOM 6 OG SER A 1 7.789 -29.607 6.892 1.00 0.00 O ATOM 0 H1 SER A 1 11.111 -30.983 5.347 1.00 0.00 H new ATOM 0 H2 SER A 1 12.009 -29.543 5.356 1.00 0.00 H new ATOM 0 H3 SER A 1 11.766 -30.400 6.801 1.00 0.00 H new ATOM 0 HA SER A 1 9.656 -29.081 5.180 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.049 -31.210 6.550 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.411 -30.273 7.986 1.00 0.00 H new ATOM 0 HG SER A 1 7.158 -30.153 7.406 1.00 0.00 H new ATOM 14 N SER A 2 10.707 -27.000 6.223 1.00 0.00 N ATOM 15 CA SER A 2 11.021 -25.771 6.902 1.00 0.00 C ATOM 16 C SER A 2 10.716 -24.653 5.948 1.00 0.00 C ATOM 17 O SER A 2 10.633 -24.857 4.738 1.00 0.00 O ATOM 18 CB SER A 2 12.505 -25.657 7.318 1.00 0.00 C ATOM 19 OG SER A 2 13.341 -25.641 6.163 1.00 0.00 O ATOM 0 H SER A 2 10.736 -26.953 5.204 1.00 0.00 H new ATOM 0 HA SER A 2 10.432 -25.732 7.818 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.658 -24.748 7.899 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.776 -26.495 7.960 1.00 0.00 H new ATOM 0 HG SER A 2 14.278 -25.567 6.439 1.00 0.00 H new ATOM 25 N THR A 3 10.541 -23.429 6.492 1.00 0.00 N ATOM 26 CA THR A 3 10.246 -22.300 5.651 1.00 0.00 C ATOM 27 C THR A 3 11.562 -21.820 5.081 1.00 0.00 C ATOM 28 O THR A 3 12.534 -21.602 5.802 1.00 0.00 O ATOM 29 CB THR A 3 9.614 -21.149 6.402 1.00 0.00 C ATOM 30 OG1 THR A 3 8.409 -21.581 7.029 1.00 0.00 O ATOM 31 CG2 THR A 3 9.317 -20.016 5.415 1.00 0.00 C ATOM 0 H THR A 3 10.601 -23.222 7.489 1.00 0.00 H new ATOM 0 HA THR A 3 9.534 -22.618 4.889 1.00 0.00 H new ATOM 0 HB THR A 3 10.297 -20.792 7.173 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.006 -20.831 7.515 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.861 -19.181 5.946 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.246 -19.686 4.949 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.633 -20.374 4.646 1.00 0.00 H new ATOM 39 N PRO A 4 11.585 -21.657 3.767 1.00 0.00 N ATOM 40 CA PRO A 4 12.785 -21.195 3.051 1.00 0.00 C ATOM 41 C PRO A 4 13.205 -19.820 3.466 1.00 0.00 C ATOM 42 O PRO A 4 14.305 -19.623 3.976 1.00 0.00 O ATOM 43 CB PRO A 4 12.366 -21.208 1.565 1.00 0.00 C ATOM 44 CG PRO A 4 10.851 -21.198 1.588 1.00 0.00 C ATOM 45 CD PRO A 4 10.454 -21.905 2.864 1.00 0.00 C ATOM 0 HA PRO A 4 13.644 -21.831 3.263 1.00 0.00 H new ATOM 0 HB2 PRO A 4 12.759 -20.340 1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.748 -22.092 1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.466 -20.178 1.570 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.443 -21.708 0.715 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.524 -21.507 3.269 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.300 -22.971 2.699 1.00 0.00 H new ATOM 53 N ASP A 5 12.325 -18.831 3.247 1.00 0.00 N ATOM 54 CA ASP A 5 12.650 -17.491 3.612 1.00 0.00 C ATOM 55 C ASP A 5 11.356 -16.716 3.669 1.00 0.00 C ATOM 56 O ASP A 5 10.367 -17.174 4.233 1.00 0.00 O ATOM 57 CB ASP A 5 13.579 -16.809 2.608 1.00 0.00 C ATOM 58 CG ASP A 5 14.304 -15.616 3.214 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.081 -15.824 4.181 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.088 -14.478 2.716 1.00 0.00 O ATOM 0 H ASP A 5 11.405 -18.954 2.825 1.00 0.00 H new ATOM 0 HA ASP A 5 13.172 -17.513 4.569 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.311 -17.530 2.245 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.000 -16.480 1.745 1.00 0.00 H new ATOM 65 N GLY A 6 11.353 -15.515 3.071 1.00 0.00 N ATOM 66 CA GLY A 6 10.161 -14.699 3.081 1.00 0.00 C ATOM 67 C GLY A 6 10.380 -13.573 2.109 1.00 0.00 C ATOM 68 O GLY A 6 9.440 -13.077 1.501 1.00 0.00 O ATOM 0 H GLY A 6 12.152 -15.106 2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.290 -15.289 2.796 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.970 -14.311 4.081 1.00 0.00 H new ATOM 72 N THR A 7 11.654 -13.142 1.951 1.00 0.00 N ATOM 73 CA THR A 7 11.952 -12.061 1.023 1.00 0.00 C ATOM 74 C THR A 7 12.462 -12.706 -0.220 1.00 0.00 C ATOM 75 O THR A 7 12.244 -12.228 -1.327 1.00 0.00 O ATOM 76 CB THR A 7 13.014 -11.109 1.530 1.00 0.00 C ATOM 77 OG1 THR A 7 12.512 -10.364 2.637 1.00 0.00 O ATOM 78 CG2 THR A 7 13.415 -10.163 0.392 1.00 0.00 C ATOM 0 H THR A 7 12.461 -13.523 2.445 1.00 0.00 H new ATOM 0 HA THR A 7 11.047 -11.472 0.874 1.00 0.00 H new ATOM 0 HB THR A 7 13.887 -11.672 1.861 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.205 -9.752 2.961 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.180 -9.472 0.746 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.808 -10.744 -0.442 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.542 -9.600 0.062 1.00 0.00 H new ATOM 86 N TRP A 8 13.162 -13.819 -0.042 1.00 0.00 N ATOM 87 CA TRP A 8 13.702 -14.541 -1.152 1.00 0.00 C ATOM 88 C TRP A 8 12.534 -15.014 -2.017 1.00 0.00 C ATOM 89 O TRP A 8 12.625 -15.041 -3.239 1.00 0.00 O ATOM 90 CB TRP A 8 14.506 -15.771 -0.693 1.00 0.00 C ATOM 91 CG TRP A 8 14.275 -16.993 -1.534 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.020 -17.463 -2.566 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.171 -17.915 -1.382 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.464 -18.595 -3.065 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.323 -18.886 -2.344 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.119 -17.954 -0.520 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.437 -19.907 -2.469 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.213 -18.984 -0.637 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.372 -19.952 -1.603 1.00 0.00 C ATOM 0 H TRP A 8 13.361 -14.230 0.870 1.00 0.00 H new ATOM 0 HA TRP A 8 14.375 -13.885 -1.704 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.568 -15.526 -0.708 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.246 -15.998 0.341 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.924 -17.003 -2.936 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.829 -19.142 -3.845 1.00 0.00 H new ATOM 0 HE3 TRP A 8 11.998 -17.195 0.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.566 -20.663 -3.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.369 -19.033 0.036 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.653 -20.754 -1.680 1.00 0.00 H new ATOM 110 N VAL A 9 11.421 -15.396 -1.371 1.00 0.00 N ATOM 111 CA VAL A 9 10.266 -15.877 -2.115 1.00 0.00 C ATOM 112 C VAL A 9 9.658 -14.712 -2.858 1.00 0.00 C ATOM 113 O VAL A 9 8.999 -14.893 -3.879 1.00 0.00 O ATOM 114 CB VAL A 9 9.210 -16.471 -1.239 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.648 -15.367 -0.336 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.152 -17.094 -2.133 1.00 0.00 C ATOM 0 H VAL A 9 11.305 -15.379 -0.358 1.00 0.00 H new ATOM 0 HA VAL A 9 10.617 -16.660 -2.787 1.00 0.00 H new ATOM 0 HB VAL A 9 9.605 -17.254 -0.591 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.875 -15.784 0.310 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.450 -14.954 0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.219 -14.577 -0.952 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.369 -17.535 -1.517 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.720 -16.326 -2.775 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.607 -17.868 -2.750 1.00 0.00 H new ATOM 126 N LYS A 10 9.869 -13.488 -2.357 1.00 0.00 N ATOM 127 CA LYS A 10 9.309 -12.330 -3.028 1.00 0.00 C ATOM 128 C LYS A 10 9.958 -12.247 -4.383 1.00 0.00 C ATOM 129 O LYS A 10 9.405 -11.680 -5.310 1.00 0.00 O ATOM 130 CB LYS A 10 9.566 -11.002 -2.292 1.00 0.00 C ATOM 131 CG LYS A 10 8.836 -10.923 -0.953 1.00 0.00 C ATOM 132 CD LYS A 10 7.317 -10.813 -1.118 1.00 0.00 C ATOM 133 CE LYS A 10 6.593 -10.665 0.220 1.00 0.00 C ATOM 134 NZ LYS A 10 5.132 -10.569 0.008 1.00 0.00 N ATOM 0 H LYS A 10 10.408 -13.286 -1.515 1.00 0.00 H new ATOM 0 HA LYS A 10 8.228 -12.461 -3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.637 -10.884 -2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.249 -10.173 -2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.071 -11.808 -0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.201 -10.061 -0.394 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.084 -9.956 -1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.945 -11.699 -1.633 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.819 -11.519 0.859 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.951 -9.775 0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.654 -10.469 0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.921 -9.741 -0.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.793 -11.430 -0.467 1.00 0.00 H new ATOM 148 N CYS A 11 11.171 -12.824 -4.505 1.00 0.00 N ATOM 149 CA CYS A 11 11.866 -12.804 -5.769 1.00 0.00 C ATOM 150 C CYS A 11 11.192 -13.809 -6.647 1.00 0.00 C ATOM 151 O CYS A 11 10.968 -13.571 -7.831 1.00 0.00 O ATOM 152 CB CYS A 11 13.356 -13.193 -5.649 1.00 0.00 C ATOM 153 SG CYS A 11 13.966 -13.986 -7.165 1.00 0.00 S ATOM 0 H CYS A 11 11.666 -13.296 -3.748 1.00 0.00 H new ATOM 0 HA CYS A 11 11.831 -11.789 -6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.949 -12.303 -5.440 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.489 -13.870 -4.805 1.00 0.00 H new ATOM 158 N ARG A 12 10.858 -14.973 -6.065 1.00 0.00 N ATOM 159 CA ARG A 12 10.209 -16.003 -6.810 1.00 0.00 C ATOM 160 C ARG A 12 8.953 -15.425 -7.371 1.00 0.00 C ATOM 161 O ARG A 12 8.631 -15.618 -8.533 1.00 0.00 O ATOM 162 CB ARG A 12 9.810 -17.187 -5.939 1.00 0.00 C ATOM 163 CG ARG A 12 10.997 -17.892 -5.338 1.00 0.00 C ATOM 164 CD ARG A 12 11.587 -18.929 -6.274 1.00 0.00 C ATOM 165 NE ARG A 12 12.653 -19.654 -5.548 1.00 0.00 N ATOM 166 CZ ARG A 12 13.081 -20.877 -5.993 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.511 -21.441 -7.097 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.075 -21.534 -5.328 1.00 0.00 N ATOM 0 H ARG A 12 11.036 -15.200 -5.086 1.00 0.00 H new ATOM 0 HA ARG A 12 10.901 -16.356 -7.575 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.155 -16.840 -5.139 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.236 -17.895 -6.536 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.762 -17.158 -5.084 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.697 -18.375 -4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.815 -19.623 -6.608 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.992 -18.450 -7.165 1.00 0.00 H new ATOM 0 HE ARG A 12 13.071 -19.242 -4.714 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.765 -20.952 -7.592 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.831 -22.352 -7.427 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.499 -21.115 -4.500 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.394 -22.445 -5.659 1.00 0.00 H new ATOM 182 N HIS A 13 8.227 -14.697 -6.534 1.00 0.00 N ATOM 183 CA HIS A 13 6.977 -14.098 -6.965 1.00 0.00 C ATOM 184 C HIS A 13 7.288 -12.960 -7.927 1.00 0.00 C ATOM 185 O HIS A 13 6.589 -12.764 -8.915 1.00 0.00 O ATOM 186 CB HIS A 13 6.164 -13.521 -5.800 1.00 0.00 C ATOM 187 CG HIS A 13 5.007 -12.682 -6.239 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.866 -13.284 -6.765 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.861 -11.331 -6.215 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.065 -12.270 -7.043 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.617 -11.078 -6.731 1.00 0.00 N ATOM 0 H HIS A 13 8.480 -14.510 -5.564 1.00 0.00 H new ATOM 0 HA HIS A 13 6.385 -14.884 -7.434 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.795 -14.341 -5.183 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.821 -12.920 -5.171 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.579 -10.605 -5.862 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.080 -12.382 -7.471 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.188 -10.161 -6.856 1.00 0.00 H new ATOM 199 N ASP A 14 8.345 -12.194 -7.637 1.00 0.00 N ATOM 200 CA ASP A 14 8.699 -11.064 -8.497 1.00 0.00 C ATOM 201 C ASP A 14 8.956 -11.580 -9.901 1.00 0.00 C ATOM 202 O ASP A 14 8.385 -11.087 -10.857 1.00 0.00 O ATOM 203 CB ASP A 14 9.970 -10.325 -8.035 1.00 0.00 C ATOM 204 CG ASP A 14 10.111 -8.959 -8.694 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.092 -8.220 -8.749 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.240 -8.636 -9.149 1.00 0.00 O ATOM 0 H ASP A 14 8.957 -12.332 -6.832 1.00 0.00 H new ATOM 0 HA ASP A 14 7.865 -10.363 -8.455 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.945 -10.204 -6.952 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.846 -10.931 -8.267 1.00 0.00 H new ATOM 211 N CYS A 15 9.823 -12.591 -10.034 1.00 0.00 N ATOM 212 CA CYS A 15 10.126 -13.113 -11.361 1.00 0.00 C ATOM 213 C CYS A 15 8.923 -13.850 -11.845 1.00 0.00 C ATOM 214 O CYS A 15 8.701 -13.967 -13.038 1.00 0.00 O ATOM 215 CB CYS A 15 11.327 -14.094 -11.385 1.00 0.00 C ATOM 216 SG CYS A 15 12.897 -13.247 -10.994 1.00 0.00 S ATOM 0 H CYS A 15 10.310 -13.048 -9.263 1.00 0.00 H new ATOM 0 HA CYS A 15 10.391 -12.264 -11.991 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.157 -14.896 -10.666 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.399 -14.558 -12.369 1.00 0.00 H new ATOM 221 N PHE A 16 8.117 -14.370 -10.913 1.00 0.00 N ATOM 222 CA PHE A 16 6.940 -15.108 -11.303 1.00 0.00 C ATOM 223 C PHE A 16 6.027 -14.178 -12.043 1.00 0.00 C ATOM 224 O PHE A 16 5.510 -14.515 -13.090 1.00 0.00 O ATOM 225 CB PHE A 16 6.171 -15.667 -10.138 1.00 0.00 C ATOM 226 CG PHE A 16 5.009 -16.468 -10.542 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.179 -17.619 -11.276 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.740 -16.078 -10.192 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.096 -18.367 -11.652 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.658 -16.829 -10.571 1.00 0.00 C ATOM 231 CZ PHE A 16 2.838 -17.973 -11.300 1.00 0.00 C ATOM 0 H PHE A 16 8.264 -14.289 -9.907 1.00 0.00 H new ATOM 0 HA PHE A 16 7.277 -15.947 -11.912 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.837 -16.284 -9.534 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.835 -14.846 -9.505 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.173 -17.934 -11.557 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.594 -15.176 -9.616 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.237 -19.270 -12.228 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.662 -16.517 -10.294 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.984 -18.564 -11.597 1.00 0.00 H new ATOM 241 N THR A 17 5.806 -12.981 -11.494 1.00 0.00 N ATOM 242 CA THR A 17 4.922 -12.032 -12.153 1.00 0.00 C ATOM 243 C THR A 17 5.533 -11.688 -13.483 1.00 0.00 C ATOM 244 O THR A 17 4.831 -11.531 -14.476 1.00 0.00 O ATOM 245 CB THR A 17 4.727 -10.754 -11.381 1.00 0.00 C ATOM 246 OG1 THR A 17 5.981 -10.118 -11.144 1.00 0.00 O ATOM 247 CG2 THR A 17 4.048 -11.090 -10.055 1.00 0.00 C ATOM 0 H THR A 17 6.217 -12.657 -10.619 1.00 0.00 H new ATOM 0 HA THR A 17 3.943 -12.503 -12.243 1.00 0.00 H new ATOM 0 HB THR A 17 4.105 -10.068 -11.956 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.619 -10.773 -10.792 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.898 -10.176 -9.481 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.083 -11.559 -10.249 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.677 -11.776 -9.487 1.00 0.00 H new ATOM 255 N LYS A 18 6.869 -11.560 -13.520 1.00 0.00 N ATOM 256 CA LYS A 18 7.538 -11.243 -14.769 1.00 0.00 C ATOM 257 C LYS A 18 7.316 -12.404 -15.701 1.00 0.00 C ATOM 258 O LYS A 18 7.233 -12.239 -16.916 1.00 0.00 O ATOM 259 CB LYS A 18 9.057 -11.049 -14.620 1.00 0.00 C ATOM 260 CG LYS A 18 9.429 -9.651 -14.131 1.00 0.00 C ATOM 261 CD LYS A 18 8.379 -9.058 -13.198 1.00 0.00 C ATOM 262 CE LYS A 18 8.945 -7.967 -12.309 1.00 0.00 C ATOM 263 NZ LYS A 18 7.879 -7.391 -11.459 1.00 0.00 N ATOM 0 H LYS A 18 7.485 -11.670 -12.715 1.00 0.00 H new ATOM 0 HA LYS A 18 7.126 -10.303 -15.137 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.447 -11.789 -13.921 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.538 -11.233 -15.580 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.387 -9.694 -13.613 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.560 -8.993 -14.990 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.559 -8.652 -13.790 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.961 -9.850 -12.576 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.738 -8.374 -11.682 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.393 -7.185 -12.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.822 -6.365 -11.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.968 -7.831 -11.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.097 -7.572 -10.458 1.00 0.00 H new ATOM 277 N TYR A 19 7.216 -13.611 -15.127 1.00 0.00 N ATOM 278 CA TYR A 19 7.019 -14.787 -15.923 1.00 0.00 C ATOM 279 C TYR A 19 5.597 -14.787 -16.409 1.00 0.00 C ATOM 280 O TYR A 19 5.333 -15.005 -17.585 1.00 0.00 O ATOM 281 CB TYR A 19 7.250 -16.065 -15.142 1.00 0.00 C ATOM 282 CG TYR A 19 6.552 -17.231 -15.700 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.009 -17.838 -16.845 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.432 -17.724 -15.082 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.352 -18.922 -17.362 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.778 -18.805 -15.598 1.00 0.00 C ATOM 287 CZ TYR A 19 5.238 -19.407 -16.738 1.00 0.00 C ATOM 288 OH TYR A 19 4.562 -20.525 -17.268 1.00 0.00 O ATOM 0 H TYR A 19 7.270 -13.778 -14.122 1.00 0.00 H new ATOM 0 HA TYR A 19 7.738 -14.762 -16.742 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.319 -16.273 -15.111 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.924 -15.916 -14.113 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.891 -17.458 -17.339 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.065 -17.254 -14.181 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.715 -19.394 -18.263 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.896 -19.186 -15.106 1.00 0.00 H new ATOM 0 HH TYR A 19 3.791 -20.740 -16.702 1.00 0.00 H new ATOM 298 N LYS A 20 4.654 -14.555 -15.490 1.00 0.00 N ATOM 299 CA LYS A 20 3.258 -14.536 -15.859 1.00 0.00 C ATOM 300 C LYS A 20 3.099 -13.504 -16.927 1.00 0.00 C ATOM 301 O LYS A 20 2.336 -13.678 -17.866 1.00 0.00 O ATOM 302 CB LYS A 20 2.340 -14.151 -14.700 1.00 0.00 C ATOM 303 CG LYS A 20 2.493 -15.080 -13.515 1.00 0.00 C ATOM 304 CD LYS A 20 1.345 -16.086 -13.400 1.00 0.00 C ATOM 305 CE LYS A 20 1.526 -17.294 -14.324 1.00 0.00 C ATOM 306 NZ LYS A 20 0.691 -17.147 -15.538 1.00 0.00 N ATOM 0 H LYS A 20 4.840 -14.381 -14.502 1.00 0.00 H new ATOM 0 HA LYS A 20 2.978 -15.539 -16.182 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.559 -13.130 -14.389 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.304 -14.165 -15.039 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.436 -15.620 -13.601 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.546 -14.490 -12.600 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.270 -16.430 -12.368 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.405 -15.588 -13.639 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.575 -17.390 -14.606 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.253 -18.208 -13.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.125 -17.673 -16.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.260 -17.524 -15.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.621 -16.141 -15.792 1.00 0.00 H new ATOM 320 N SER A 21 3.835 -12.401 -16.790 1.00 0.00 N ATOM 321 CA SER A 21 3.751 -11.332 -17.775 1.00 0.00 C ATOM 322 C SER A 21 4.267 -11.883 -19.087 1.00 0.00 C ATOM 323 O SER A 21 3.778 -11.531 -20.155 1.00 0.00 O ATOM 324 CB SER A 21 4.600 -10.097 -17.411 1.00 0.00 C ATOM 325 OG SER A 21 4.431 -9.079 -18.393 1.00 0.00 O ATOM 0 H SER A 21 4.483 -12.229 -16.021 1.00 0.00 H new ATOM 0 HA SER A 21 2.712 -11.006 -17.825 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.306 -9.720 -16.431 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.651 -10.376 -17.343 1.00 0.00 H new ATOM 0 HG SER A 21 4.973 -8.299 -18.152 1.00 0.00 H new ATOM 331 N CYS A 22 5.283 -12.761 -19.012 1.00 0.00 N ATOM 332 CA CYS A 22 5.854 -13.337 -20.217 1.00 0.00 C ATOM 333 C CYS A 22 4.806 -14.227 -20.850 1.00 0.00 C ATOM 334 O CYS A 22 4.677 -14.281 -22.067 1.00 0.00 O ATOM 335 CB CYS A 22 7.097 -14.199 -19.936 1.00 0.00 C ATOM 336 SG CYS A 22 8.048 -14.527 -21.455 1.00 0.00 S ATOM 0 H CYS A 22 5.711 -13.075 -18.141 1.00 0.00 H new ATOM 0 HA CYS A 22 6.157 -12.516 -20.866 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.734 -13.693 -19.210 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.791 -15.144 -19.487 1.00 0.00 H new ATOM 341 N GLN A 23 4.041 -14.947 -20.014 1.00 0.00 N ATOM 342 CA GLN A 23 3.017 -15.837 -20.539 1.00 0.00 C ATOM 343 C GLN A 23 1.910 -14.982 -21.115 1.00 0.00 C ATOM 344 O GLN A 23 1.144 -15.432 -21.965 1.00 0.00 O ATOM 345 CB GLN A 23 2.398 -16.759 -19.468 1.00 0.00 C ATOM 346 CG GLN A 23 3.150 -18.086 -19.330 1.00 0.00 C ATOM 347 CD GLN A 23 2.266 -19.056 -18.561 1.00 0.00 C ATOM 348 OE1 GLN A 23 1.958 -18.840 -17.394 1.00 0.00 O ATOM 349 NE2 GLN A 23 1.847 -20.156 -19.234 1.00 0.00 N ATOM 0 H GLN A 23 4.115 -14.926 -18.997 1.00 0.00 H new ATOM 0 HA GLN A 23 3.491 -16.477 -21.284 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.397 -16.244 -18.507 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.358 -16.960 -19.724 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.392 -18.490 -20.313 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.094 -17.935 -18.806 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.127 -20.297 -20.205 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.252 -20.842 -18.770 1.00 0.00 H new ATOM 358 N MET A 24 1.810 -13.721 -20.650 1.00 0.00 N ATOM 359 CA MET A 24 0.776 -12.845 -21.147 1.00 0.00 C ATOM 360 C MET A 24 1.301 -12.196 -22.384 1.00 0.00 C ATOM 361 O MET A 24 0.547 -11.627 -23.171 1.00 0.00 O ATOM 362 CB MET A 24 0.405 -11.747 -20.167 1.00 0.00 C ATOM 363 CG MET A 24 -0.281 -12.287 -18.927 1.00 0.00 C ATOM 364 SD MET A 24 -1.980 -12.853 -19.244 1.00 0.00 S ATOM 365 CE MET A 24 -1.568 -14.623 -19.207 1.00 0.00 C ATOM 0 H MET A 24 2.425 -13.310 -19.948 1.00 0.00 H new ATOM 0 HA MET A 24 -0.118 -13.444 -21.322 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.305 -11.205 -19.875 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.252 -11.031 -20.660 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.303 -13.116 -18.527 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.299 -11.511 -18.162 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.187 -15.156 -19.928 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.517 -14.757 -19.462 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.752 -15.019 -18.208 1.00 0.00 H new ATOM 375 N SER A 25 2.618 -12.268 -22.576 1.00 0.00 N ATOM 376 CA SER A 25 3.217 -11.664 -23.744 1.00 0.00 C ATOM 377 C SER A 25 2.826 -12.494 -24.931 1.00 0.00 C ATOM 378 O SER A 25 2.413 -13.644 -24.799 1.00 0.00 O ATOM 379 CB SER A 25 4.752 -11.608 -23.692 1.00 0.00 C ATOM 380 OG SER A 25 5.175 -10.796 -22.605 1.00 0.00 O ATOM 0 H SER A 25 3.272 -12.732 -21.945 1.00 0.00 H new ATOM 0 HA SER A 25 2.861 -10.635 -23.800 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.157 -12.614 -23.583 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.141 -11.207 -24.628 1.00 0.00 H new ATOM 0 HG SER A 25 4.728 -11.090 -21.784 1.00 0.00 H new ATOM 386 N ASP A 26 2.967 -11.906 -26.129 1.00 0.00 N ATOM 387 CA ASP A 26 2.618 -12.611 -27.338 1.00 0.00 C ATOM 388 C ASP A 26 3.834 -13.365 -27.775 1.00 0.00 C ATOM 389 O ASP A 26 3.903 -13.862 -28.896 1.00 0.00 O ATOM 390 CB ASP A 26 2.220 -11.680 -28.475 1.00 0.00 C ATOM 391 CG ASP A 26 0.864 -11.029 -28.238 1.00 0.00 C ATOM 392 OD1 ASP A 26 0.114 -11.529 -27.360 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.563 -10.023 -28.933 1.00 0.00 O ATOM 0 H ASP A 26 3.316 -10.958 -26.270 1.00 0.00 H new ATOM 0 HA ASP A 26 1.764 -13.253 -27.122 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.978 -10.905 -28.590 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.193 -12.241 -29.409 1.00 0.00 H new ATOM 398 N SER A 27 4.825 -13.465 -26.884 1.00 0.00 N ATOM 399 CA SER A 27 6.037 -14.171 -27.224 1.00 0.00 C ATOM 400 C SER A 27 5.756 -15.618 -27.046 1.00 0.00 C ATOM 401 O SER A 27 6.554 -16.468 -27.418 1.00 0.00 O ATOM 402 CB SER A 27 7.235 -13.802 -26.330 1.00 0.00 C ATOM 403 OG SER A 27 7.559 -12.427 -26.492 1.00 0.00 O ATOM 0 H SER A 27 4.803 -13.071 -25.944 1.00 0.00 H new ATOM 0 HA SER A 27 6.311 -13.903 -28.245 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.997 -14.007 -25.286 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.095 -14.419 -26.588 1.00 0.00 H new ATOM 0 HG SER A 27 8.321 -12.201 -25.919 1.00 0.00 H new ATOM 409 N CYS A 28 4.592 -15.928 -26.461 1.00 0.00 N ATOM 410 CA CYS A 28 4.232 -17.298 -26.252 1.00 0.00 C ATOM 411 C CYS A 28 3.532 -17.754 -27.500 1.00 0.00 C ATOM 412 O CYS A 28 2.306 -17.816 -27.552 1.00 0.00 O ATOM 413 CB CYS A 28 3.280 -17.495 -25.067 1.00 0.00 C ATOM 414 SG CYS A 28 2.957 -19.261 -24.759 1.00 0.00 S ATOM 0 H CYS A 28 3.907 -15.246 -26.136 1.00 0.00 H new ATOM 0 HA CYS A 28 5.136 -17.866 -26.031 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.710 -17.041 -24.174 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.339 -16.981 -25.265 1.00 0.00 H new ATOM 419 N HIS A 29 4.321 -18.085 -28.543 1.00 0.00 N ATOM 420 CA HIS A 29 3.733 -18.530 -29.788 1.00 0.00 C ATOM 421 C HIS A 29 3.524 -20.011 -29.682 1.00 0.00 C ATOM 422 O HIS A 29 2.610 -20.565 -30.289 1.00 0.00 O ATOM 423 CB HIS A 29 4.629 -18.274 -31.007 1.00 0.00 C ATOM 424 CG HIS A 29 5.240 -16.913 -31.018 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.632 -15.877 -31.722 1.00 0.00 N ATOM 426 CD2 HIS A 29 6.373 -16.473 -30.413 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.426 -14.838 -31.519 1.00 0.00 C ATOM 428 NE2 HIS A 29 6.483 -15.147 -30.739 1.00 0.00 N ATOM 0 H HIS A 29 5.340 -18.049 -28.534 1.00 0.00 H new ATOM 0 HA HIS A 29 2.808 -17.972 -29.936 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.423 -19.021 -31.028 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.041 -18.408 -31.915 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.049 -17.050 -29.800 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.248 -13.855 -31.930 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.225 -14.512 -30.447 1.00 0.00 H new ATOM 436 N ASP A 30 4.384 -20.692 -28.893 1.00 0.00 N ATOM 437 CA ASP A 30 4.252 -22.113 -28.750 1.00 0.00 C ATOM 438 C ASP A 30 4.502 -22.441 -27.304 1.00 0.00 C ATOM 439 O ASP A 30 4.832 -21.571 -26.502 1.00 0.00 O ATOM 440 CB ASP A 30 5.260 -22.908 -29.607 1.00 0.00 C ATOM 441 CG ASP A 30 4.653 -24.191 -30.163 1.00 0.00 C ATOM 442 OD1 ASP A 30 3.736 -24.748 -29.500 1.00 0.00 O ATOM 443 OD2 ASP A 30 5.098 -24.631 -31.254 1.00 0.00 O ATOM 0 H ASP A 30 5.151 -20.271 -28.368 1.00 0.00 H new ATOM 0 HA ASP A 30 3.254 -22.395 -29.086 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.606 -22.284 -30.431 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.134 -23.153 -29.004 1.00 0.00 H new ATOM 448 N GLU A 31 4.346 -23.731 -26.955 1.00 0.00 N ATOM 449 CA GLU A 31 4.559 -24.155 -25.584 1.00 0.00 C ATOM 450 C GLU A 31 6.020 -23.967 -25.270 1.00 0.00 C ATOM 451 O GLU A 31 6.377 -23.579 -24.173 1.00 0.00 O ATOM 452 CB GLU A 31 4.211 -25.636 -25.344 1.00 0.00 C ATOM 453 CG GLU A 31 2.699 -25.907 -25.433 1.00 0.00 C ATOM 454 CD GLU A 31 2.470 -27.406 -25.280 1.00 0.00 C ATOM 455 OE1 GLU A 31 3.476 -28.165 -25.309 1.00 0.00 O ATOM 456 OE2 GLU A 31 1.287 -27.810 -25.133 1.00 0.00 O ATOM 0 H GLU A 31 4.078 -24.476 -27.599 1.00 0.00 H new ATOM 0 HA GLU A 31 3.905 -23.559 -24.948 1.00 0.00 H new ATOM 0 HB2 GLU A 31 4.731 -26.252 -26.078 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.574 -25.937 -24.361 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.169 -25.361 -24.653 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.307 -25.559 -26.389 1.00 0.00 H new ATOM 463 N GLN A 32 6.894 -24.255 -26.256 1.00 0.00 N ATOM 464 CA GLN A 32 8.321 -24.107 -26.042 1.00 0.00 C ATOM 465 C GLN A 32 8.596 -22.652 -25.785 1.00 0.00 C ATOM 466 O GLN A 32 9.402 -22.304 -24.932 1.00 0.00 O ATOM 467 CB GLN A 32 9.146 -24.530 -27.247 1.00 0.00 C ATOM 468 CG GLN A 32 10.648 -24.472 -26.979 1.00 0.00 C ATOM 469 CD GLN A 32 11.374 -25.013 -28.200 1.00 0.00 C ATOM 470 OE1 GLN A 32 10.752 -25.449 -29.164 1.00 0.00 O ATOM 471 NE2 GLN A 32 12.729 -24.985 -28.161 1.00 0.00 N ATOM 0 H GLN A 32 6.630 -24.584 -27.185 1.00 0.00 H new ATOM 0 HA GLN A 32 8.602 -24.747 -25.205 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.871 -25.545 -27.533 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.906 -23.884 -28.092 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.958 -23.447 -26.777 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.899 -25.061 -26.097 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.208 -24.614 -27.340 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.269 -25.335 -28.952 1.00 0.00 H new ATOM 480 N SER A 33 7.927 -21.775 -26.540 1.00 0.00 N ATOM 481 CA SER A 33 8.136 -20.348 -26.362 1.00 0.00 C ATOM 482 C SER A 33 7.712 -19.997 -24.952 1.00 0.00 C ATOM 483 O SER A 33 8.370 -19.213 -24.273 1.00 0.00 O ATOM 484 CB SER A 33 7.315 -19.487 -27.329 1.00 0.00 C ATOM 485 OG SER A 33 7.697 -19.758 -28.671 1.00 0.00 O ATOM 0 H SER A 33 7.252 -22.027 -27.263 1.00 0.00 H new ATOM 0 HA SER A 33 9.188 -20.141 -26.558 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.252 -19.691 -27.197 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.467 -18.431 -27.106 1.00 0.00 H new ATOM 0 HG SER A 33 7.166 -19.204 -29.281 1.00 0.00 H new ATOM 491 N CYS A 34 6.583 -20.582 -24.491 1.00 0.00 N ATOM 492 CA CYS A 34 6.111 -20.295 -23.143 1.00 0.00 C ATOM 493 C CYS A 34 7.075 -20.946 -22.177 1.00 0.00 C ATOM 494 O CYS A 34 7.272 -20.466 -21.066 1.00 0.00 O ATOM 495 CB CYS A 34 4.697 -20.852 -22.853 1.00 0.00 C ATOM 496 SG CYS A 34 3.456 -19.524 -22.822 1.00 0.00 S ATOM 0 H CYS A 34 6.006 -21.234 -25.023 1.00 0.00 H new ATOM 0 HA CYS A 34 6.059 -19.212 -23.034 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.429 -21.585 -23.614 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.699 -21.373 -21.896 1.00 0.00 H new ATOM 501 N HIS A 35 7.688 -22.068 -22.600 1.00 0.00 N ATOM 502 CA HIS A 35 8.629 -22.754 -21.739 1.00 0.00 C ATOM 503 C HIS A 35 9.807 -21.847 -21.545 1.00 0.00 C ATOM 504 O HIS A 35 10.379 -21.788 -20.476 1.00 0.00 O ATOM 505 CB HIS A 35 9.141 -24.070 -22.324 1.00 0.00 C ATOM 506 CG HIS A 35 10.182 -24.728 -21.479 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.853 -25.219 -20.217 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.496 -24.946 -21.743 1.00 0.00 C ATOM 509 CE1 HIS A 35 10.987 -25.720 -19.759 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.001 -25.581 -20.638 1.00 0.00 N ATOM 0 H HIS A 35 7.544 -22.499 -23.513 1.00 0.00 H new ATOM 0 HA HIS A 35 8.113 -22.993 -20.809 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.302 -24.754 -22.452 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.553 -23.883 -23.316 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.033 -24.675 -22.640 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.090 -26.188 -18.791 1.00 0.00 H new ATOM 0 HE2 HIS A 35 12.964 -25.891 -20.505 1.00 0.00 H new ATOM 518 N GLN A 36 10.191 -21.120 -22.611 1.00 0.00 N ATOM 519 CA GLN A 36 11.327 -20.217 -22.517 1.00 0.00 C ATOM 520 C GLN A 36 11.015 -19.204 -21.462 1.00 0.00 C ATOM 521 O GLN A 36 11.880 -18.790 -20.715 1.00 0.00 O ATOM 522 CB GLN A 36 11.603 -19.463 -23.812 1.00 0.00 C ATOM 523 CG GLN A 36 12.148 -20.370 -24.908 1.00 0.00 C ATOM 524 CD GLN A 36 13.639 -20.538 -24.688 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.440 -19.740 -25.164 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.025 -21.601 -23.948 1.00 0.00 N ATOM 0 H GLN A 36 9.736 -21.146 -23.523 1.00 0.00 H new ATOM 0 HA GLN A 36 12.208 -20.817 -22.289 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.683 -18.992 -24.158 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.317 -18.663 -23.618 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.649 -21.339 -24.883 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.955 -19.938 -25.890 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.326 -22.241 -23.571 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.016 -21.764 -23.767 1.00 0.00 H new ATOM 535 N CYS A 37 9.752 -18.786 -21.396 1.00 0.00 N ATOM 536 CA CYS A 37 9.354 -17.799 -20.403 1.00 0.00 C ATOM 537 C CYS A 37 9.573 -18.407 -19.053 1.00 0.00 C ATOM 538 O CYS A 37 10.024 -17.746 -18.122 1.00 0.00 O ATOM 539 CB CYS A 37 7.876 -17.414 -20.495 1.00 0.00 C ATOM 540 SG CYS A 37 7.533 -16.415 -21.979 1.00 0.00 S ATOM 0 H CYS A 37 9.002 -19.110 -22.007 1.00 0.00 H new ATOM 0 HA CYS A 37 9.944 -16.899 -20.576 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.265 -18.317 -20.514 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.589 -16.854 -19.605 1.00 0.00 H new ATOM 545 N HIS A 38 9.254 -19.686 -18.934 1.00 0.00 N ATOM 546 CA HIS A 38 9.404 -20.373 -17.670 1.00 0.00 C ATOM 547 C HIS A 38 10.869 -20.552 -17.419 1.00 0.00 C ATOM 548 O HIS A 38 11.338 -20.443 -16.294 1.00 0.00 O ATOM 549 CB HIS A 38 8.754 -21.746 -17.663 1.00 0.00 C ATOM 550 CG HIS A 38 8.793 -22.398 -16.339 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.682 -22.345 -15.502 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.799 -23.078 -15.748 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.056 -22.999 -14.425 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.322 -23.462 -14.522 1.00 0.00 N ATOM 0 H HIS A 38 8.892 -20.262 -19.694 1.00 0.00 H new ATOM 0 HA HIS A 38 8.915 -19.773 -16.902 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.717 -21.652 -17.985 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.257 -22.383 -18.390 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.778 -23.278 -16.157 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.424 -23.149 -13.562 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.827 -23.997 -13.816 1.00 0.00 H new ATOM 562 N VAL A 39 11.609 -20.843 -18.469 1.00 0.00 N ATOM 563 CA VAL A 39 13.028 -21.036 -18.335 1.00 0.00 C ATOM 564 C VAL A 39 13.633 -19.721 -17.926 1.00 0.00 C ATOM 565 O VAL A 39 14.559 -19.675 -17.117 1.00 0.00 O ATOM 566 CB VAL A 39 13.669 -21.477 -19.606 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.182 -21.402 -19.436 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.180 -22.886 -19.913 1.00 0.00 C ATOM 0 H VAL A 39 11.249 -20.949 -19.417 1.00 0.00 H new ATOM 0 HA VAL A 39 13.197 -21.818 -17.595 1.00 0.00 H new ATOM 0 HB VAL A 39 13.403 -20.837 -20.447 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.668 -21.722 -20.358 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.472 -20.376 -19.210 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.489 -22.055 -18.619 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.634 -23.235 -20.840 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.460 -23.554 -19.098 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.095 -22.879 -20.020 1.00 0.00 H new ATOM 578 N LYS A 40 13.114 -18.616 -18.487 1.00 0.00 N ATOM 579 CA LYS A 40 13.642 -17.310 -18.140 1.00 0.00 C ATOM 580 C LYS A 40 13.335 -17.100 -16.699 1.00 0.00 C ATOM 581 O LYS A 40 14.118 -16.527 -15.965 1.00 0.00 O ATOM 582 CB LYS A 40 13.012 -16.160 -18.939 1.00 0.00 C ATOM 583 CG LYS A 40 13.481 -16.137 -20.390 1.00 0.00 C ATOM 584 CD LYS A 40 12.378 -15.707 -21.352 1.00 0.00 C ATOM 585 CE LYS A 40 12.640 -14.335 -21.965 1.00 0.00 C ATOM 586 NZ LYS A 40 11.593 -14.003 -22.957 1.00 0.00 N ATOM 0 H LYS A 40 12.350 -18.610 -19.163 1.00 0.00 H new ATOM 0 HA LYS A 40 14.708 -17.299 -18.367 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.926 -16.254 -18.912 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.262 -15.211 -18.464 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.327 -15.456 -20.485 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.837 -17.129 -20.670 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.286 -16.446 -22.148 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.425 -15.689 -20.823 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.660 -13.578 -21.181 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.619 -14.325 -22.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.786 -13.066 -23.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.593 -14.717 -23.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.664 -13.993 -22.491 1.00 0.00 H new ATOM 600 N HIS A 41 12.154 -17.568 -16.277 1.00 0.00 N ATOM 601 CA HIS A 41 11.758 -17.434 -14.903 1.00 0.00 C ATOM 602 C HIS A 41 12.723 -18.230 -14.078 1.00 0.00 C ATOM 603 O HIS A 41 13.152 -17.800 -13.023 1.00 0.00 O ATOM 604 CB HIS A 41 10.368 -17.982 -14.637 1.00 0.00 C ATOM 605 CG HIS A 41 10.011 -18.027 -13.182 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.512 -17.051 -12.383 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.189 -19.201 -12.456 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.374 -17.613 -11.143 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 9.790 -18.891 -11.237 1.00 0.00 N flip ATOM 0 H HIS A 41 11.473 -18.036 -16.875 1.00 0.00 H new ATOM 0 HA HIS A 41 11.754 -16.373 -14.654 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.637 -17.368 -15.163 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.297 -18.988 -15.052 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.567 -20.149 -12.809 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.001 -17.124 -10.255 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.796 -19.545 -10.454 1.00 0.00 H new ATOM 617 N THR A 42 13.072 -19.426 -14.567 1.00 0.00 N ATOM 618 CA THR A 42 13.980 -20.277 -13.850 1.00 0.00 C ATOM 619 C THR A 42 15.301 -19.538 -13.692 1.00 0.00 C ATOM 620 O THR A 42 15.877 -19.513 -12.616 1.00 0.00 O ATOM 621 CB THR A 42 14.245 -21.580 -14.572 1.00 0.00 C ATOM 622 OG1 THR A 42 13.060 -22.370 -14.598 1.00 0.00 O ATOM 623 CG2 THR A 42 15.356 -22.322 -13.856 1.00 0.00 C ATOM 0 H THR A 42 12.734 -19.808 -15.450 1.00 0.00 H new ATOM 0 HA THR A 42 13.527 -20.516 -12.888 1.00 0.00 H new ATOM 0 HB THR A 42 14.547 -21.378 -15.600 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.367 -21.904 -15.111 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.555 -23.263 -14.369 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.259 -21.712 -13.855 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.054 -22.526 -12.829 1.00 0.00 H new ATOM 631 N ASP A 43 15.790 -18.923 -14.782 1.00 0.00 N ATOM 632 CA ASP A 43 17.063 -18.201 -14.713 1.00 0.00 C ATOM 633 C ASP A 43 16.856 -16.946 -13.880 1.00 0.00 C ATOM 634 O ASP A 43 17.756 -16.506 -13.167 1.00 0.00 O ATOM 635 CB ASP A 43 17.584 -17.766 -16.092 1.00 0.00 C ATOM 636 CG ASP A 43 18.066 -18.948 -16.920 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.281 -20.038 -16.327 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.225 -18.776 -18.157 1.00 0.00 O ATOM 0 H ASP A 43 15.336 -18.912 -15.695 1.00 0.00 H new ATOM 0 HA ASP A 43 17.796 -18.879 -14.276 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.792 -17.245 -16.631 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.402 -17.057 -15.963 1.00 0.00 H new ATOM 643 N CYS A 44 15.662 -16.358 -13.971 1.00 0.00 N ATOM 644 CA CYS A 44 15.372 -15.136 -13.222 1.00 0.00 C ATOM 645 C CYS A 44 15.372 -15.493 -11.784 1.00 0.00 C ATOM 646 O CYS A 44 15.843 -14.741 -10.942 1.00 0.00 O ATOM 647 CB CYS A 44 13.982 -14.530 -13.557 1.00 0.00 C ATOM 648 SG CYS A 44 13.758 -12.880 -12.803 1.00 0.00 S ATOM 0 H CYS A 44 14.892 -16.701 -14.546 1.00 0.00 H new ATOM 0 HA CYS A 44 16.126 -14.394 -13.484 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.871 -14.453 -14.639 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.199 -15.200 -13.203 1.00 0.00 H new ATOM 653 N VAL A 45 14.840 -16.657 -11.484 1.00 0.00 N ATOM 654 CA VAL A 45 14.763 -17.097 -10.134 1.00 0.00 C ATOM 655 C VAL A 45 16.130 -17.528 -9.703 1.00 0.00 C ATOM 656 O VAL A 45 16.540 -17.278 -8.603 1.00 0.00 O ATOM 657 CB VAL A 45 13.836 -18.264 -9.969 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.353 -19.145 -8.819 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.425 -17.723 -9.722 1.00 0.00 C ATOM 0 H VAL A 45 14.457 -17.309 -12.169 1.00 0.00 H new ATOM 0 HA VAL A 45 14.382 -16.272 -9.533 1.00 0.00 H new ATOM 0 HB VAL A 45 13.799 -18.888 -10.862 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.688 -19.999 -8.687 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.356 -19.500 -9.055 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.382 -18.562 -7.899 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.732 -18.556 -9.599 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.422 -17.112 -8.819 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.114 -17.115 -10.572 1.00 0.00 H new ATOM 669 N ASN A 46 16.841 -18.176 -10.580 1.00 0.00 N ATOM 670 CA ASN A 46 18.158 -18.659 -10.243 1.00 0.00 C ATOM 671 C ASN A 46 19.060 -17.483 -9.944 1.00 0.00 C ATOM 672 O ASN A 46 19.984 -17.592 -9.147 1.00 0.00 O ATOM 673 CB ASN A 46 18.784 -19.435 -11.368 1.00 0.00 C ATOM 674 CG ASN A 46 18.302 -20.872 -11.409 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.102 -21.503 -10.378 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.108 -21.403 -12.634 1.00 0.00 N ATOM 0 H ASN A 46 16.537 -18.384 -11.531 1.00 0.00 H new ATOM 0 HA ASN A 46 18.048 -19.315 -9.380 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.553 -18.949 -12.316 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.868 -19.420 -11.258 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.783 -22.365 -12.727 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.287 -20.842 -13.467 1.00 0.00 H new ATOM 683 N THR A 47 18.812 -16.352 -10.581 1.00 0.00 N ATOM 684 CA THR A 47 19.665 -15.199 -10.356 1.00 0.00 C ATOM 685 C THR A 47 19.073 -14.359 -9.248 1.00 0.00 C ATOM 686 O THR A 47 19.777 -13.936 -8.333 1.00 0.00 O ATOM 687 CB THR A 47 19.799 -14.319 -11.576 1.00 0.00 C ATOM 688 OG1 THR A 47 20.337 -15.069 -12.663 1.00 0.00 O ATOM 689 CG2 THR A 47 20.721 -13.142 -11.236 1.00 0.00 C ATOM 0 H THR A 47 18.048 -16.208 -11.241 1.00 0.00 H new ATOM 0 HA THR A 47 20.653 -15.581 -10.101 1.00 0.00 H new ATOM 0 HB THR A 47 18.819 -13.943 -11.870 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.645 -15.659 -13.028 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.826 -12.498 -12.109 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.292 -12.570 -10.413 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.701 -13.520 -10.944 1.00 0.00 H new ATOM 697 N GLY A 48 17.765 -14.107 -9.316 1.00 0.00 N ATOM 698 CA GLY A 48 17.127 -13.271 -8.314 1.00 0.00 C ATOM 699 C GLY A 48 17.026 -14.030 -6.998 1.00 0.00 C ATOM 700 O GLY A 48 17.228 -13.454 -5.931 1.00 0.00 O ATOM 0 H GLY A 48 17.142 -14.464 -10.041 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.700 -12.355 -8.173 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.133 -12.977 -8.652 1.00 0.00 H new ATOM 704 N CYS A 49 16.708 -15.341 -7.052 1.00 0.00 N ATOM 705 CA CYS A 49 16.550 -16.094 -5.812 1.00 0.00 C ATOM 706 C CYS A 49 16.995 -17.523 -6.054 1.00 0.00 C ATOM 707 O CYS A 49 16.189 -18.454 -6.069 1.00 0.00 O ATOM 708 CB CYS A 49 15.087 -16.129 -5.332 1.00 0.00 C ATOM 709 SG CYS A 49 13.932 -15.961 -6.726 1.00 0.00 S ATOM 0 H CYS A 49 16.563 -15.874 -7.910 1.00 0.00 H new ATOM 0 HA CYS A 49 17.151 -15.602 -5.047 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.896 -17.066 -4.809 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.917 -15.324 -4.617 1.00 0.00 H new ATOM 714 N PRO A 50 18.287 -17.691 -6.235 1.00 0.00 N ATOM 715 CA PRO A 50 18.887 -19.014 -6.472 1.00 0.00 C ATOM 716 C PRO A 50 18.432 -20.036 -5.467 1.00 0.00 C ATOM 717 O PRO A 50 18.469 -19.724 -4.244 1.00 0.00 O ATOM 718 CB PRO A 50 20.414 -18.767 -6.335 1.00 0.00 C ATOM 719 CG PRO A 50 20.543 -17.334 -5.825 1.00 0.00 C ATOM 720 CD PRO A 50 19.272 -16.633 -6.248 1.00 0.00 C ATOM 721 OXT PRO A 50 18.038 -21.154 -5.897 1.00 0.00 O ATOM 0 HA PRO A 50 18.598 -19.415 -7.444 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.867 -19.475 -5.640 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.921 -18.892 -7.292 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.660 -17.313 -4.741 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.420 -16.845 -6.249 1.00 0.00 H new ATOM 0 HD2 PRO A 50 19.008 -15.830 -5.560 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.369 -16.186 -7.238 1.00 0.00 H new TER 729 PRO A 50