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 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= -0.0142 X(o=-0.014,f=-0.0096) USER MOD Single : A 17 THR OG1 : rot -34:sc= 1.02 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0461) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.275 K(o=-0.27,f=-2.4) USER MOD Single : A 24 MET CE :methyl -145:sc= -0.131 (180deg=-0.621) USER MOD Single : A 25 SER OG : rot 48:sc= 0.613 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.192 K(o=-0.19,f=-1.3) USER MOD Single : A 32 GLN : amide:sc=-0.00455 K(o=-0.0046,f=-1.5!) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0907 USER MOD Single : A 35 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-2.1!) USER MOD Single : A 36 GLN : amide:sc= -0.0719 X(o=-0.072,f=-0.029) USER MOD Single : A 38 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.022) USER MOD Single : A 40 LYS NZ :NH3+ 168:sc= 1.45 (180deg=1.32) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.847 F(o=-2.9,f=-0.85) USER MOD Single : A 42 THR OG1 : rot 65:sc= 0.142 USER MOD Single : A 46 ASN : amide:sc= -2.09! C(o=-2.1!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.142 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.219 -29.720 5.000 1.00 0.00 N ATOM 2 CA SER A 1 10.043 -29.276 5.806 1.00 0.00 C ATOM 3 C SER A 1 10.421 -28.103 6.672 1.00 0.00 C ATOM 4 O SER A 1 10.467 -28.207 7.898 1.00 0.00 O ATOM 5 CB SER A 1 9.560 -30.419 6.718 1.00 0.00 C ATOM 6 OG SER A 1 8.287 -30.101 7.272 1.00 0.00 O ATOM 0 H1 SER A 1 10.947 -30.529 4.406 1.00 0.00 H new ATOM 0 H2 SER A 1 11.539 -28.938 4.394 1.00 0.00 H new ATOM 0 H3 SER A 1 11.990 -30.002 5.638 1.00 0.00 H new ATOM 0 HA SER A 1 9.248 -28.990 5.118 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.496 -31.346 6.148 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.282 -30.586 7.518 1.00 0.00 H new ATOM 0 HG SER A 1 7.989 -30.835 7.849 1.00 0.00 H new ATOM 14 N SER A 2 10.700 -26.947 6.034 1.00 0.00 N ATOM 15 CA SER A 2 11.071 -25.777 6.789 1.00 0.00 C ATOM 16 C SER A 2 10.745 -24.586 5.936 1.00 0.00 C ATOM 17 O SER A 2 10.593 -24.699 4.721 1.00 0.00 O ATOM 18 CB SER A 2 12.575 -25.720 7.140 1.00 0.00 C ATOM 19 OG SER A 2 13.357 -25.626 5.951 1.00 0.00 O ATOM 0 H SER A 2 10.671 -26.819 5.022 1.00 0.00 H new ATOM 0 HA SER A 2 10.527 -25.797 7.733 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.773 -24.862 7.783 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.859 -26.611 7.701 1.00 0.00 H new ATOM 0 HG SER A 2 14.308 -25.589 6.187 1.00 0.00 H new ATOM 25 N THR A 3 10.630 -23.401 6.575 1.00 0.00 N ATOM 26 CA THR A 3 10.321 -22.207 5.834 1.00 0.00 C ATOM 27 C THR A 3 11.617 -21.716 5.231 1.00 0.00 C ATOM 28 O THR A 3 12.622 -21.538 5.920 1.00 0.00 O ATOM 29 CB THR A 3 9.759 -21.101 6.696 1.00 0.00 C ATOM 30 OG1 THR A 3 8.589 -21.555 7.371 1.00 0.00 O ATOM 31 CG2 THR A 3 9.419 -19.902 5.805 1.00 0.00 C ATOM 0 H THR A 3 10.747 -23.269 7.580 1.00 0.00 H new ATOM 0 HA THR A 3 9.563 -22.453 5.091 1.00 0.00 H new ATOM 0 HB THR A 3 10.497 -20.806 7.442 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.232 -20.833 7.929 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.012 -19.097 6.417 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.322 -19.555 5.302 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.681 -20.200 5.060 1.00 0.00 H new ATOM 39 N PRO A 4 11.590 -21.496 3.927 1.00 0.00 N ATOM 40 CA PRO A 4 12.764 -21.020 3.185 1.00 0.00 C ATOM 41 C PRO A 4 13.177 -19.637 3.589 1.00 0.00 C ATOM 42 O PRO A 4 14.269 -19.433 4.111 1.00 0.00 O ATOM 43 CB PRO A 4 12.312 -21.039 1.711 1.00 0.00 C ATOM 44 CG PRO A 4 10.799 -20.997 1.771 1.00 0.00 C ATOM 45 CD PRO A 4 10.417 -21.691 3.062 1.00 0.00 C ATOM 0 HA PRO A 4 13.636 -21.645 3.378 1.00 0.00 H new ATOM 0 HB2 PRO A 4 12.710 -20.185 1.164 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.663 -21.936 1.201 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.436 -19.969 1.757 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.360 -21.502 0.911 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.520 -21.254 3.500 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.210 -22.749 2.901 1.00 0.00 H new ATOM 53 N ASP A 5 12.297 -18.653 3.347 1.00 0.00 N ATOM 54 CA ASP A 5 12.615 -17.308 3.700 1.00 0.00 C ATOM 55 C ASP A 5 11.320 -16.535 3.732 1.00 0.00 C ATOM 56 O ASP A 5 10.325 -16.986 4.294 1.00 0.00 O ATOM 57 CB ASP A 5 13.556 -16.637 2.699 1.00 0.00 C ATOM 58 CG ASP A 5 14.273 -15.437 3.298 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.035 -15.632 4.279 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.063 -14.305 2.782 1.00 0.00 O ATOM 0 H ASP A 5 11.382 -18.784 2.915 1.00 0.00 H new ATOM 0 HA ASP A 5 13.125 -17.317 4.663 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.292 -17.362 2.353 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.987 -16.319 1.825 1.00 0.00 H new ATOM 65 N GLY A 6 11.322 -15.343 3.115 1.00 0.00 N ATOM 66 CA GLY A 6 10.129 -14.528 3.099 1.00 0.00 C ATOM 67 C GLY A 6 10.359 -13.417 2.111 1.00 0.00 C ATOM 68 O GLY A 6 9.424 -12.924 1.494 1.00 0.00 O ATOM 0 H GLY A 6 12.126 -14.941 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.261 -15.123 2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.926 -14.124 4.091 1.00 0.00 H new ATOM 72 N THR A 7 11.637 -12.995 1.953 1.00 0.00 N ATOM 73 CA THR A 7 11.945 -11.930 1.013 1.00 0.00 C ATOM 74 C THR A 7 12.461 -12.594 -0.218 1.00 0.00 C ATOM 75 O THR A 7 12.253 -12.130 -1.333 1.00 0.00 O ATOM 76 CB THR A 7 13.006 -10.974 1.513 1.00 0.00 C ATOM 77 OG1 THR A 7 12.504 -10.223 2.615 1.00 0.00 O ATOM 78 CG2 THR A 7 13.404 -10.036 0.369 1.00 0.00 C ATOM 0 H THR A 7 12.440 -13.373 2.456 1.00 0.00 H new ATOM 0 HA THR A 7 11.043 -11.340 0.850 1.00 0.00 H new ATOM 0 HB THR A 7 13.880 -11.533 1.848 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.197 -9.608 2.934 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.169 -9.342 0.717 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.797 -10.622 -0.462 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.530 -9.476 0.037 1.00 0.00 H new ATOM 86 N TRP A 8 13.154 -13.709 -0.021 1.00 0.00 N ATOM 87 CA TRP A 8 13.697 -14.448 -1.115 1.00 0.00 C ATOM 88 C TRP A 8 12.531 -14.923 -1.983 1.00 0.00 C ATOM 89 O TRP A 8 12.632 -14.975 -3.202 1.00 0.00 O ATOM 90 CB TRP A 8 14.487 -15.678 -0.634 1.00 0.00 C ATOM 91 CG TRP A 8 14.243 -16.914 -1.450 1.00 0.00 C ATOM 92 CD1 TRP A 8 14.983 -17.415 -2.473 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.128 -17.820 -1.280 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.412 -18.550 -2.949 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.269 -18.812 -2.223 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.075 -17.830 -0.417 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.372 -19.826 -2.327 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.158 -18.852 -0.513 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.306 -19.841 -1.462 1.00 0.00 C ATOM 0 H TRP A 8 13.345 -14.109 0.898 1.00 0.00 H new ATOM 0 HA TRP A 8 14.380 -13.805 -1.670 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.552 -15.445 -0.655 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.226 -15.882 0.404 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.893 -16.974 -2.852 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.770 -19.117 -3.718 1.00 0.00 H new ATOM 0 HE3 TRP A 8 11.962 -17.054 0.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.494 -20.600 -3.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.315 -18.879 0.161 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.577 -20.635 -1.526 1.00 0.00 H new ATOM 110 N VAL A 9 11.407 -15.277 -1.339 1.00 0.00 N ATOM 111 CA VAL A 9 10.252 -15.757 -2.083 1.00 0.00 C ATOM 112 C VAL A 9 9.658 -14.596 -2.845 1.00 0.00 C ATOM 113 O VAL A 9 8.998 -14.786 -3.864 1.00 0.00 O ATOM 114 CB VAL A 9 9.185 -16.328 -1.205 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.626 -15.205 -0.324 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.129 -16.956 -2.095 1.00 0.00 C ATOM 0 H VAL A 9 11.283 -15.238 -0.327 1.00 0.00 H new ATOM 0 HA VAL A 9 10.600 -16.552 -2.742 1.00 0.00 H new ATOM 0 HB VAL A 9 9.569 -17.103 -0.542 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.846 -15.605 0.323 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.427 -14.789 0.287 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.207 -14.421 -0.955 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.338 -17.381 -1.477 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.707 -16.195 -2.752 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.582 -17.744 -2.696 1.00 0.00 H new ATOM 126 N LYS A 10 9.881 -13.366 -2.362 1.00 0.00 N ATOM 127 CA LYS A 10 9.334 -12.213 -3.053 1.00 0.00 C ATOM 128 C LYS A 10 9.980 -12.163 -4.411 1.00 0.00 C ATOM 129 O LYS A 10 9.430 -11.607 -5.348 1.00 0.00 O ATOM 130 CB LYS A 10 9.610 -10.874 -2.344 1.00 0.00 C ATOM 131 CG LYS A 10 8.838 -10.734 -1.033 1.00 0.00 C ATOM 132 CD LYS A 10 9.116 -9.403 -0.328 1.00 0.00 C ATOM 133 CE LYS A 10 8.342 -9.261 0.982 1.00 0.00 C ATOM 134 NZ LYS A 10 8.651 -7.965 1.627 1.00 0.00 N ATOM 0 H LYS A 10 10.420 -13.157 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 10 8.251 -12.332 -3.090 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.678 -10.786 -2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.342 -10.053 -3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.770 -10.819 -1.233 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.104 -11.556 -0.369 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.184 -9.319 -0.126 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.852 -8.581 -0.993 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.272 -9.332 0.789 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.599 -10.079 1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.117 -7.884 2.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.670 -7.912 1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.383 -7.188 0.990 1.00 0.00 H new ATOM 148 N CYS A 11 11.185 -12.756 -4.527 1.00 0.00 N ATOM 149 CA CYS A 11 11.876 -12.766 -5.792 1.00 0.00 C ATOM 150 C CYS A 11 11.185 -13.778 -6.651 1.00 0.00 C ATOM 151 O CYS A 11 10.959 -13.556 -7.837 1.00 0.00 O ATOM 152 CB CYS A 11 13.359 -13.175 -5.671 1.00 0.00 C ATOM 153 SG CYS A 11 13.945 -14.025 -7.165 1.00 0.00 S ATOM 0 H CYS A 11 11.677 -13.221 -3.764 1.00 0.00 H new ATOM 0 HA CYS A 11 11.854 -11.757 -6.204 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.968 -12.288 -5.494 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.487 -13.827 -4.807 1.00 0.00 H new ATOM 158 N ARG A 12 10.838 -14.926 -6.047 1.00 0.00 N ATOM 159 CA ARG A 12 10.173 -15.962 -6.773 1.00 0.00 C ATOM 160 C ARG A 12 8.926 -15.374 -7.345 1.00 0.00 C ATOM 161 O ARG A 12 8.601 -15.583 -8.503 1.00 0.00 O ATOM 162 CB ARG A 12 9.754 -17.123 -5.879 1.00 0.00 C ATOM 163 CG ARG A 12 10.930 -17.829 -5.254 1.00 0.00 C ATOM 164 CD ARG A 12 11.521 -18.888 -6.165 1.00 0.00 C ATOM 165 NE ARG A 12 12.577 -19.605 -5.415 1.00 0.00 N ATOM 166 CZ ARG A 12 12.989 -20.848 -5.821 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.413 -21.436 -6.910 1.00 0.00 N ATOM 168 NH2 ARG A 12 13.971 -21.500 -5.134 1.00 0.00 N ATOM 0 H ARG A 12 11.015 -15.137 -5.065 1.00 0.00 H new ATOM 0 HA ARG A 12 10.859 -16.342 -7.530 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.098 -16.752 -5.092 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.176 -17.837 -6.465 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.699 -17.098 -5.005 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.617 -18.292 -4.319 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.748 -19.583 -6.492 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.937 -18.429 -7.062 1.00 0.00 H new ATOM 0 HE ARG A 12 12.999 -19.173 -4.593 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.676 -20.951 -7.422 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.720 -22.361 -7.212 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.399 -21.063 -4.318 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.277 -22.425 -5.436 1.00 0.00 H new ATOM 182 N HIS A 13 8.212 -14.619 -6.522 1.00 0.00 N ATOM 183 CA HIS A 13 6.971 -14.009 -6.964 1.00 0.00 C ATOM 184 C HIS A 13 7.300 -12.894 -7.946 1.00 0.00 C ATOM 185 O HIS A 13 6.602 -12.701 -8.936 1.00 0.00 O ATOM 186 CB HIS A 13 6.168 -13.399 -5.810 1.00 0.00 C ATOM 187 CG HIS A 13 5.031 -12.538 -6.264 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.877 -13.119 -6.782 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.919 -11.182 -6.260 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.101 -12.089 -7.075 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.682 -10.907 -6.781 1.00 0.00 N ATOM 0 H HIS A 13 8.469 -14.417 -5.556 1.00 0.00 H new ATOM 0 HA HIS A 13 6.367 -14.794 -7.419 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.778 -14.202 -5.185 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.837 -12.805 -5.186 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.654 -10.469 -5.917 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.113 -12.183 -7.502 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.276 -9.982 -6.921 1.00 0.00 H new ATOM 199 N ASP A 14 8.372 -12.144 -7.672 1.00 0.00 N ATOM 200 CA ASP A 14 8.745 -11.034 -8.551 1.00 0.00 C ATOM 201 C ASP A 14 8.995 -11.577 -9.947 1.00 0.00 C ATOM 202 O ASP A 14 8.432 -11.093 -10.913 1.00 0.00 O ATOM 203 CB ASP A 14 10.024 -10.308 -8.099 1.00 0.00 C ATOM 204 CG ASP A 14 10.212 -8.978 -8.814 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.313 -8.106 -8.685 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.258 -8.816 -9.497 1.00 0.00 O ATOM 0 H ASP A 14 8.984 -12.281 -6.867 1.00 0.00 H new ATOM 0 HA ASP A 14 7.922 -10.319 -8.523 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.982 -10.138 -7.023 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.888 -10.945 -8.288 1.00 0.00 H new ATOM 211 N CYS A 15 9.850 -12.604 -10.064 1.00 0.00 N ATOM 212 CA CYS A 15 10.149 -13.152 -11.381 1.00 0.00 C ATOM 213 C CYS A 15 8.938 -13.879 -11.854 1.00 0.00 C ATOM 214 O CYS A 15 8.714 -14.007 -13.045 1.00 0.00 O ATOM 215 CB CYS A 15 11.336 -14.152 -11.386 1.00 0.00 C ATOM 216 SG CYS A 15 12.916 -13.323 -10.997 1.00 0.00 S ATOM 0 H CYS A 15 10.330 -13.055 -9.285 1.00 0.00 H new ATOM 0 HA CYS A 15 10.429 -12.317 -12.024 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.150 -14.942 -10.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.406 -14.629 -12.363 1.00 0.00 H new ATOM 221 N PHE A 16 8.129 -14.377 -10.919 1.00 0.00 N ATOM 222 CA PHE A 16 6.943 -15.103 -11.297 1.00 0.00 C ATOM 223 C PHE A 16 6.051 -14.175 -12.063 1.00 0.00 C ATOM 224 O PHE A 16 5.561 -14.514 -13.121 1.00 0.00 O ATOM 225 CB PHE A 16 6.160 -15.617 -10.116 1.00 0.00 C ATOM 226 CG PHE A 16 4.969 -16.391 -10.495 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.092 -17.533 -11.254 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.719 -15.989 -10.089 1.00 0.00 C ATOM 229 CE1 PHE A 16 3.982 -18.258 -11.597 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.609 -16.717 -10.435 1.00 0.00 C ATOM 231 CZ PHE A 16 2.743 -17.852 -11.187 1.00 0.00 C ATOM 0 H PHE A 16 8.279 -14.287 -9.914 1.00 0.00 H new ATOM 0 HA PHE A 16 7.264 -15.963 -11.885 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.810 -16.242 -9.503 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.854 -14.773 -9.498 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.069 -17.859 -11.580 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.610 -15.094 -9.494 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.086 -19.153 -12.193 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.630 -16.394 -10.114 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.870 -18.427 -11.457 1.00 0.00 H new ATOM 241 N THR A 17 5.826 -12.973 -11.526 1.00 0.00 N ATOM 242 CA THR A 17 4.958 -12.024 -12.207 1.00 0.00 C ATOM 243 C THR A 17 5.588 -11.692 -13.533 1.00 0.00 C ATOM 244 O THR A 17 4.900 -11.534 -14.534 1.00 0.00 O ATOM 245 CB THR A 17 4.761 -10.738 -11.447 1.00 0.00 C ATOM 246 OG1 THR A 17 6.017 -10.110 -11.198 1.00 0.00 O ATOM 247 CG2 THR A 17 4.062 -11.059 -10.130 1.00 0.00 C ATOM 0 H THR A 17 6.223 -12.645 -10.646 1.00 0.00 H new ATOM 0 HA THR A 17 3.979 -12.491 -12.308 1.00 0.00 H new ATOM 0 HB THR A 17 4.152 -10.051 -12.035 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.703 -10.795 -11.054 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.910 -10.139 -9.565 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.097 -11.523 -10.334 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.678 -11.745 -9.549 1.00 0.00 H new ATOM 255 N LYS A 18 6.924 -11.577 -13.555 1.00 0.00 N ATOM 256 CA LYS A 18 7.611 -11.268 -14.799 1.00 0.00 C ATOM 257 C LYS A 18 7.398 -12.430 -15.730 1.00 0.00 C ATOM 258 O LYS A 18 7.331 -12.268 -16.947 1.00 0.00 O ATOM 259 CB LYS A 18 9.129 -11.076 -14.631 1.00 0.00 C ATOM 260 CG LYS A 18 9.499 -9.665 -14.182 1.00 0.00 C ATOM 261 CD LYS A 18 8.444 -9.048 -13.275 1.00 0.00 C ATOM 262 CE LYS A 18 9.000 -7.925 -12.412 1.00 0.00 C ATOM 263 NZ LYS A 18 9.532 -6.836 -13.261 1.00 0.00 N ATOM 0 H LYS A 18 7.530 -11.691 -12.743 1.00 0.00 H new ATOM 0 HA LYS A 18 7.205 -10.329 -15.176 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.503 -11.795 -13.902 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.625 -11.294 -15.577 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.454 -9.693 -13.657 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.635 -9.032 -15.059 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.627 -8.663 -13.884 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.025 -9.822 -12.632 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.217 -7.537 -11.760 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.790 -8.310 -11.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.767 -6.016 -12.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.388 -7.165 -13.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.815 -6.561 -13.963 1.00 0.00 H new ATOM 277 N TYR A 19 7.289 -13.634 -15.157 1.00 0.00 N ATOM 278 CA TYR A 19 7.102 -14.809 -15.957 1.00 0.00 C ATOM 279 C TYR A 19 5.690 -14.807 -16.466 1.00 0.00 C ATOM 280 O TYR A 19 5.447 -15.008 -17.648 1.00 0.00 O ATOM 281 CB TYR A 19 7.313 -16.089 -15.174 1.00 0.00 C ATOM 282 CG TYR A 19 6.586 -17.244 -15.725 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.017 -17.856 -16.876 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.462 -17.713 -15.097 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.334 -18.926 -17.389 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.778 -18.781 -15.608 1.00 0.00 C ATOM 287 CZ TYR A 19 5.214 -19.390 -16.755 1.00 0.00 C ATOM 288 OH TYR A 19 4.508 -20.493 -17.281 1.00 0.00 O ATOM 0 H TYR A 19 7.329 -13.801 -14.152 1.00 0.00 H new ATOM 0 HA TYR A 19 7.836 -14.783 -16.762 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.378 -16.319 -15.150 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.998 -15.930 -14.143 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.900 -17.491 -17.380 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.114 -17.236 -14.193 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.679 -19.404 -18.294 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.893 -19.145 -15.107 1.00 0.00 H new ATOM 0 HH TYR A 19 3.739 -20.693 -16.708 1.00 0.00 H new ATOM 298 N LYS A 20 4.731 -14.590 -15.561 1.00 0.00 N ATOM 299 CA LYS A 20 3.344 -14.574 -15.956 1.00 0.00 C ATOM 300 C LYS A 20 3.192 -13.518 -16.992 1.00 0.00 C ATOM 301 O LYS A 20 2.431 -13.664 -17.936 1.00 0.00 O ATOM 302 CB LYS A 20 2.408 -14.240 -14.806 1.00 0.00 C ATOM 303 CG LYS A 20 2.529 -15.230 -13.674 1.00 0.00 C ATOM 304 CD LYS A 20 2.037 -16.631 -14.059 1.00 0.00 C ATOM 305 CE LYS A 20 0.593 -16.882 -13.634 1.00 0.00 C ATOM 306 NZ LYS A 20 0.188 -18.264 -13.977 1.00 0.00 N ATOM 0 H LYS A 20 4.898 -14.427 -14.568 1.00 0.00 H new ATOM 0 HA LYS A 20 3.080 -15.568 -16.317 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.630 -13.239 -14.437 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.380 -14.226 -15.167 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.571 -15.289 -13.358 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.956 -14.870 -12.819 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.122 -16.758 -15.138 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.683 -17.378 -13.598 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.490 -16.722 -12.561 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.067 -16.169 -14.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.797 -18.420 -13.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.268 -18.404 -15.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.808 -18.939 -13.486 1.00 0.00 H new ATOM 320 N SER A 21 3.926 -12.422 -16.824 1.00 0.00 N ATOM 321 CA SER A 21 3.852 -11.334 -17.787 1.00 0.00 C ATOM 322 C SER A 21 4.328 -11.882 -19.118 1.00 0.00 C ATOM 323 O SER A 21 3.818 -11.514 -20.172 1.00 0.00 O ATOM 324 CB SER A 21 4.742 -10.129 -17.422 1.00 0.00 C ATOM 325 OG SER A 21 4.589 -9.094 -18.388 1.00 0.00 O ATOM 0 H SER A 21 4.566 -12.267 -16.045 1.00 0.00 H new ATOM 0 HA SER A 21 2.823 -10.976 -17.810 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.474 -9.756 -16.433 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.786 -10.440 -17.374 1.00 0.00 H new ATOM 0 HG SER A 21 5.157 -8.333 -18.145 1.00 0.00 H new ATOM 331 N CYS A 22 5.333 -12.777 -19.072 1.00 0.00 N ATOM 332 CA CYS A 22 5.865 -13.358 -20.294 1.00 0.00 C ATOM 333 C CYS A 22 4.798 -14.254 -20.878 1.00 0.00 C ATOM 334 O CYS A 22 4.629 -14.328 -22.091 1.00 0.00 O ATOM 335 CB CYS A 22 7.119 -14.216 -20.051 1.00 0.00 C ATOM 336 SG CYS A 22 8.013 -14.560 -21.602 1.00 0.00 S ATOM 0 H CYS A 22 5.778 -13.101 -18.213 1.00 0.00 H new ATOM 0 HA CYS A 22 6.145 -12.541 -20.959 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.782 -13.702 -19.355 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.831 -15.156 -19.581 1.00 0.00 H new ATOM 341 N GLN A 23 4.063 -14.955 -20.007 1.00 0.00 N ATOM 342 CA GLN A 23 3.020 -15.850 -20.477 1.00 0.00 C ATOM 343 C GLN A 23 1.912 -15.000 -21.063 1.00 0.00 C ATOM 344 O GLN A 23 1.143 -15.462 -21.903 1.00 0.00 O ATOM 345 CB GLN A 23 2.412 -16.719 -19.354 1.00 0.00 C ATOM 346 CG GLN A 23 3.391 -17.778 -18.836 1.00 0.00 C ATOM 347 CD GLN A 23 3.639 -18.785 -19.946 1.00 0.00 C ATOM 348 OE1 GLN A 23 4.695 -18.789 -20.572 1.00 0.00 O ATOM 349 NE2 GLN A 23 2.638 -19.665 -20.198 1.00 0.00 N ATOM 0 H GLN A 23 4.173 -14.917 -18.994 1.00 0.00 H new ATOM 0 HA GLN A 23 3.467 -16.526 -21.206 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.106 -16.077 -18.528 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.513 -17.211 -19.726 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.328 -17.312 -18.531 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.981 -18.276 -17.957 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.776 -19.627 -19.654 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.747 -20.365 -20.932 1.00 0.00 H new ATOM 358 N MET A 24 1.818 -13.731 -20.617 1.00 0.00 N ATOM 359 CA MET A 24 0.785 -12.858 -21.123 1.00 0.00 C ATOM 360 C MET A 24 1.301 -12.234 -22.378 1.00 0.00 C ATOM 361 O MET A 24 0.540 -11.682 -23.171 1.00 0.00 O ATOM 362 CB MET A 24 0.429 -11.738 -20.161 1.00 0.00 C ATOM 363 CG MET A 24 -0.243 -12.250 -18.900 1.00 0.00 C ATOM 364 SD MET A 24 -1.949 -12.813 -19.183 1.00 0.00 S ATOM 365 CE MET A 24 -1.547 -14.584 -19.123 1.00 0.00 C ATOM 0 H MET A 24 2.438 -13.312 -19.924 1.00 0.00 H new ATOM 0 HA MET A 24 -0.113 -13.456 -21.279 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.334 -11.193 -19.892 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.233 -11.030 -20.660 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.343 -13.074 -18.492 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.247 -11.459 -18.150 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.180 -15.125 -19.827 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.500 -14.729 -19.391 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.719 -14.962 -18.115 1.00 0.00 H new ATOM 375 N SER A 25 2.618 -12.311 -22.581 1.00 0.00 N ATOM 376 CA SER A 25 3.206 -11.731 -23.767 1.00 0.00 C ATOM 377 C SER A 25 2.758 -12.552 -24.941 1.00 0.00 C ATOM 378 O SER A 25 2.338 -13.700 -24.796 1.00 0.00 O ATOM 379 CB SER A 25 4.745 -11.725 -23.755 1.00 0.00 C ATOM 380 OG SER A 25 5.221 -10.917 -22.688 1.00 0.00 O ATOM 0 H SER A 25 3.278 -12.762 -21.947 1.00 0.00 H new ATOM 0 HA SER A 25 2.882 -10.692 -23.818 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.120 -12.743 -23.646 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.123 -11.346 -24.705 1.00 0.00 H new ATOM 0 HG SER A 25 4.745 -11.150 -21.864 1.00 0.00 H new ATOM 386 N ASP A 26 2.856 -11.961 -26.145 1.00 0.00 N ATOM 387 CA ASP A 26 2.446 -12.661 -27.342 1.00 0.00 C ATOM 388 C ASP A 26 3.558 -13.601 -27.718 1.00 0.00 C ATOM 389 O ASP A 26 3.484 -14.294 -28.730 1.00 0.00 O ATOM 390 CB ASP A 26 2.207 -11.728 -28.528 1.00 0.00 C ATOM 391 CG ASP A 26 0.947 -10.892 -28.354 1.00 0.00 C ATOM 392 OD1 ASP A 26 0.125 -11.237 -27.465 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.793 -9.895 -29.107 1.00 0.00 O ATOM 0 H ASP A 26 3.211 -11.017 -26.299 1.00 0.00 H new ATOM 0 HA ASP A 26 1.507 -13.170 -27.127 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.066 -11.068 -28.648 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.127 -12.317 -29.442 1.00 0.00 H new ATOM 398 N SER A 27 4.619 -13.636 -26.898 1.00 0.00 N ATOM 399 CA SER A 27 5.733 -14.509 -27.192 1.00 0.00 C ATOM 400 C SER A 27 5.345 -15.876 -26.726 1.00 0.00 C ATOM 401 O SER A 27 6.014 -16.861 -27.022 1.00 0.00 O ATOM 402 CB SER A 27 7.032 -14.111 -26.469 1.00 0.00 C ATOM 403 OG SER A 27 7.454 -12.823 -26.899 1.00 0.00 O ATOM 0 H SER A 27 4.717 -13.079 -26.049 1.00 0.00 H new ATOM 0 HA SER A 27 5.935 -14.453 -28.262 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.872 -14.109 -25.391 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.811 -14.845 -26.674 1.00 0.00 H new ATOM 0 HG SER A 27 8.280 -12.577 -26.433 1.00 0.00 H new ATOM 409 N CYS A 28 4.234 -15.953 -25.979 1.00 0.00 N ATOM 410 CA CYS A 28 3.778 -17.220 -25.483 1.00 0.00 C ATOM 411 C CYS A 28 2.816 -17.764 -26.501 1.00 0.00 C ATOM 412 O CYS A 28 1.612 -17.835 -26.264 1.00 0.00 O ATOM 413 CB CYS A 28 3.045 -17.101 -24.132 1.00 0.00 C ATOM 414 SG CYS A 28 2.704 -18.740 -23.380 1.00 0.00 S ATOM 0 H CYS A 28 3.655 -15.155 -25.718 1.00 0.00 H new ATOM 0 HA CYS A 28 4.641 -17.867 -25.324 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.647 -16.507 -23.445 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.106 -16.567 -24.276 1.00 0.00 H new ATOM 419 N HIS A 29 3.351 -18.161 -27.676 1.00 0.00 N ATOM 420 CA HIS A 29 2.507 -18.700 -28.717 1.00 0.00 C ATOM 421 C HIS A 29 2.911 -20.126 -28.913 1.00 0.00 C ATOM 422 O HIS A 29 2.084 -20.984 -29.219 1.00 0.00 O ATOM 423 CB HIS A 29 2.661 -17.972 -30.061 1.00 0.00 C ATOM 424 CG HIS A 29 4.085 -17.864 -30.526 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.603 -18.802 -31.416 1.00 0.00 N ATOM 426 CD2 HIS A 29 5.033 -16.942 -30.209 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.851 -18.413 -31.607 1.00 0.00 C ATOM 428 NE2 HIS A 29 6.156 -17.303 -30.905 1.00 0.00 N ATOM 0 H HIS A 29 4.343 -18.113 -27.907 1.00 0.00 H new ATOM 0 HA HIS A 29 1.469 -18.584 -28.407 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.079 -18.497 -30.818 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.239 -16.971 -29.973 1.00 0.00 H new ATOM 0 HD1 HIS A 29 4.127 -19.606 -31.826 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.923 -16.098 -29.544 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.548 -18.926 -32.253 1.00 0.00 H new ATOM 436 N ASP A 30 4.213 -20.407 -28.735 1.00 0.00 N ATOM 437 CA ASP A 30 4.694 -21.750 -28.900 1.00 0.00 C ATOM 438 C ASP A 30 4.954 -22.281 -27.532 1.00 0.00 C ATOM 439 O ASP A 30 5.272 -21.538 -26.618 1.00 0.00 O ATOM 440 CB ASP A 30 6.004 -21.843 -29.712 1.00 0.00 C ATOM 441 CG ASP A 30 5.759 -21.725 -31.211 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.574 -21.806 -31.625 1.00 0.00 O ATOM 443 OD2 ASP A 30 6.757 -21.555 -31.959 1.00 0.00 O ATOM 0 H ASP A 30 4.925 -19.722 -28.481 1.00 0.00 H new ATOM 0 HA ASP A 30 3.944 -22.316 -29.453 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.684 -21.053 -29.393 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.495 -22.792 -29.499 1.00 0.00 H new ATOM 448 N GLU A 31 4.824 -23.598 -27.373 1.00 0.00 N ATOM 449 CA GLU A 31 5.048 -24.205 -26.076 1.00 0.00 C ATOM 450 C GLU A 31 6.499 -23.989 -25.708 1.00 0.00 C ATOM 451 O GLU A 31 6.820 -23.731 -24.562 1.00 0.00 O ATOM 452 CB GLU A 31 4.776 -25.720 -26.057 1.00 0.00 C ATOM 453 CG GLU A 31 3.279 -26.052 -26.194 1.00 0.00 C ATOM 454 CD GLU A 31 3.126 -27.565 -26.272 1.00 0.00 C ATOM 455 OE1 GLU A 31 4.167 -28.260 -26.418 1.00 0.00 O ATOM 456 OE2 GLU A 31 1.966 -28.046 -26.187 1.00 0.00 O ATOM 0 H GLU A 31 4.569 -24.249 -28.116 1.00 0.00 H new ATOM 0 HA GLU A 31 4.357 -23.740 -25.373 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.326 -26.195 -26.870 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.155 -26.142 -25.126 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.724 -25.658 -25.342 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.867 -25.583 -27.087 1.00 0.00 H new ATOM 463 N GLN A 32 7.401 -24.102 -26.703 1.00 0.00 N ATOM 464 CA GLN A 32 8.815 -23.918 -26.436 1.00 0.00 C ATOM 465 C GLN A 32 9.040 -22.470 -26.077 1.00 0.00 C ATOM 466 O GLN A 32 9.757 -22.161 -25.135 1.00 0.00 O ATOM 467 CB GLN A 32 9.687 -24.235 -27.640 1.00 0.00 C ATOM 468 CG GLN A 32 11.179 -24.157 -27.320 1.00 0.00 C ATOM 469 CD GLN A 32 11.955 -24.579 -28.557 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.375 -24.960 -29.569 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.306 -24.511 -28.477 1.00 0.00 N ATOM 0 H GLN A 32 7.169 -24.315 -27.673 1.00 0.00 H new ATOM 0 HA GLN A 32 9.090 -24.599 -25.631 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.449 -25.234 -28.004 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.455 -23.539 -28.446 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.452 -23.143 -27.028 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.422 -24.807 -26.479 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.750 -24.189 -27.617 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.879 -24.782 -29.276 1.00 0.00 H new ATOM 480 N SER A 33 8.421 -21.555 -26.839 1.00 0.00 N ATOM 481 CA SER A 33 8.596 -20.130 -26.565 1.00 0.00 C ATOM 482 C SER A 33 8.029 -19.852 -25.193 1.00 0.00 C ATOM 483 O SER A 33 8.609 -19.104 -24.411 1.00 0.00 O ATOM 484 CB SER A 33 7.869 -19.222 -27.569 1.00 0.00 C ATOM 485 OG SER A 33 8.428 -19.383 -28.867 1.00 0.00 O ATOM 0 H SER A 33 7.812 -21.772 -27.628 1.00 0.00 H new ATOM 0 HA SER A 33 9.661 -19.910 -26.639 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.807 -19.466 -27.589 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.951 -18.181 -27.256 1.00 0.00 H new ATOM 0 HG SER A 33 7.957 -18.802 -29.500 1.00 0.00 H new ATOM 491 N CYS A 34 6.870 -20.453 -24.886 1.00 0.00 N ATOM 492 CA CYS A 34 6.257 -20.239 -23.589 1.00 0.00 C ATOM 493 C CYS A 34 7.160 -20.874 -22.553 1.00 0.00 C ATOM 494 O CYS A 34 7.307 -20.368 -21.449 1.00 0.00 O ATOM 495 CB CYS A 34 4.861 -20.878 -23.463 1.00 0.00 C ATOM 496 SG CYS A 34 3.663 -20.064 -24.564 1.00 0.00 S ATOM 0 H CYS A 34 6.356 -21.076 -25.510 1.00 0.00 H new ATOM 0 HA CYS A 34 6.134 -19.165 -23.449 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.920 -21.939 -23.707 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.517 -20.807 -22.431 1.00 0.00 H new ATOM 501 N HIS A 35 7.777 -22.017 -22.911 1.00 0.00 N ATOM 502 CA HIS A 35 8.661 -22.700 -21.982 1.00 0.00 C ATOM 503 C HIS A 35 9.825 -21.785 -21.699 1.00 0.00 C ATOM 504 O HIS A 35 10.321 -21.731 -20.589 1.00 0.00 O ATOM 505 CB HIS A 35 9.218 -24.015 -22.534 1.00 0.00 C ATOM 506 CG HIS A 35 10.221 -24.661 -21.634 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.833 -25.147 -20.388 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.548 -24.878 -21.833 1.00 0.00 C ATOM 509 CE1 HIS A 35 10.946 -25.643 -19.873 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.000 -25.506 -20.702 1.00 0.00 N ATOM 0 H HIS A 35 7.675 -22.469 -23.820 1.00 0.00 H new ATOM 0 HA HIS A 35 8.082 -22.940 -21.090 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.393 -24.708 -22.703 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.679 -23.827 -23.503 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.128 -24.610 -22.704 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.004 -26.105 -18.899 1.00 0.00 H new ATOM 0 HE2 HIS A 35 12.956 -25.813 -20.521 1.00 0.00 H new ATOM 518 N GLN A 36 10.280 -21.047 -22.730 1.00 0.00 N ATOM 519 CA GLN A 36 11.409 -20.142 -22.552 1.00 0.00 C ATOM 520 C GLN A 36 11.035 -19.142 -21.499 1.00 0.00 C ATOM 521 O GLN A 36 11.871 -18.707 -20.723 1.00 0.00 O ATOM 522 CB GLN A 36 11.759 -19.369 -23.816 1.00 0.00 C ATOM 523 CG GLN A 36 12.389 -20.251 -24.881 1.00 0.00 C ATOM 524 CD GLN A 36 13.853 -20.439 -24.536 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.681 -19.575 -24.803 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.184 -21.595 -23.921 1.00 0.00 N ATOM 0 H GLN A 36 9.887 -21.064 -23.671 1.00 0.00 H new ATOM 0 HA GLN A 36 12.275 -20.746 -22.279 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.857 -18.908 -24.218 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.446 -18.561 -23.565 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.882 -21.215 -24.925 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.286 -19.792 -25.864 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.464 -22.288 -23.717 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.154 -21.775 -23.661 1.00 0.00 H new ATOM 535 N CYS A 37 9.761 -18.756 -21.468 1.00 0.00 N ATOM 536 CA CYS A 37 9.313 -17.785 -20.482 1.00 0.00 C ATOM 537 C CYS A 37 9.522 -18.390 -19.127 1.00 0.00 C ATOM 538 O CYS A 37 9.935 -17.724 -18.191 1.00 0.00 O ATOM 539 CB CYS A 37 7.824 -17.439 -20.603 1.00 0.00 C ATOM 540 SG CYS A 37 7.478 -16.453 -22.096 1.00 0.00 S ATOM 0 H CYS A 37 9.037 -19.094 -22.102 1.00 0.00 H new ATOM 0 HA CYS A 37 9.881 -16.868 -20.642 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.238 -18.358 -20.630 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.507 -16.885 -19.720 1.00 0.00 H new ATOM 545 N HIS A 38 9.236 -19.670 -19.017 1.00 0.00 N ATOM 546 CA HIS A 38 9.381 -20.352 -17.748 1.00 0.00 C ATOM 547 C HIS A 38 10.845 -20.545 -17.495 1.00 0.00 C ATOM 548 O HIS A 38 11.308 -20.468 -16.366 1.00 0.00 O ATOM 549 CB HIS A 38 8.720 -21.720 -17.736 1.00 0.00 C ATOM 550 CG HIS A 38 8.767 -22.372 -16.412 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.660 -22.323 -15.570 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.780 -23.048 -15.827 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.043 -22.975 -14.495 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.311 -23.433 -14.598 1.00 0.00 N ATOM 0 H HIS A 38 8.904 -20.255 -19.784 1.00 0.00 H new ATOM 0 HA HIS A 38 8.898 -19.742 -16.984 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.681 -21.618 -18.048 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.211 -22.361 -18.468 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.758 -23.244 -16.242 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.417 -23.127 -13.629 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.822 -23.965 -13.894 1.00 0.00 H new ATOM 562 N VAL A 39 11.585 -20.809 -18.547 1.00 0.00 N ATOM 563 CA VAL A 39 13.002 -21.023 -18.412 1.00 0.00 C ATOM 564 C VAL A 39 13.638 -19.731 -17.962 1.00 0.00 C ATOM 565 O VAL A 39 14.576 -19.738 -17.164 1.00 0.00 O ATOM 566 CB VAL A 39 13.644 -21.437 -19.689 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.159 -21.364 -19.514 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.159 -22.837 -20.023 1.00 0.00 C ATOM 0 H VAL A 39 11.229 -20.880 -19.500 1.00 0.00 H new ATOM 0 HA VAL A 39 13.147 -21.826 -17.690 1.00 0.00 H new ATOM 0 HB VAL A 39 13.378 -20.781 -20.518 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.647 -21.664 -20.441 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.448 -20.343 -19.266 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.465 -22.033 -18.710 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.615 -23.167 -20.957 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.439 -23.520 -19.221 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.074 -22.830 -20.131 1.00 0.00 H new ATOM 578 N LYS A 40 13.138 -18.586 -18.467 1.00 0.00 N ATOM 579 CA LYS A 40 13.721 -17.323 -18.078 1.00 0.00 C ATOM 580 C LYS A 40 13.356 -17.103 -16.649 1.00 0.00 C ATOM 581 O LYS A 40 14.065 -16.440 -15.914 1.00 0.00 O ATOM 582 CB LYS A 40 13.222 -16.128 -18.911 1.00 0.00 C ATOM 583 CG LYS A 40 11.965 -15.486 -18.343 1.00 0.00 C ATOM 584 CD LYS A 40 11.060 -14.945 -19.428 1.00 0.00 C ATOM 585 CE LYS A 40 10.963 -13.425 -19.400 1.00 0.00 C ATOM 586 NZ LYS A 40 10.601 -12.904 -20.737 1.00 0.00 N ATOM 0 H LYS A 40 12.358 -18.526 -19.122 1.00 0.00 H new ATOM 0 HA LYS A 40 14.797 -17.377 -18.242 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.011 -15.378 -18.968 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.024 -16.461 -19.930 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.420 -16.221 -17.750 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.245 -14.677 -17.669 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.433 -15.265 -20.401 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.064 -15.372 -19.313 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.217 -13.116 -18.668 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.915 -13.000 -19.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.341 -11.900 -20.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.413 -13.003 -21.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.794 -13.442 -21.113 1.00 0.00 H new ATOM 600 N HIS A 41 12.214 -17.671 -16.235 1.00 0.00 N ATOM 601 CA HIS A 41 11.783 -17.537 -14.870 1.00 0.00 C ATOM 602 C HIS A 41 12.709 -18.359 -14.042 1.00 0.00 C ATOM 603 O HIS A 41 13.107 -17.966 -12.961 1.00 0.00 O ATOM 604 CB HIS A 41 10.373 -18.054 -14.637 1.00 0.00 C ATOM 605 CG HIS A 41 9.983 -18.094 -13.188 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.489 -17.108 -12.393 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.115 -19.276 -12.463 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.311 -17.673 -11.160 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 9.696 -18.960 -11.251 1.00 0.00 N flip ATOM 0 H HIS A 41 11.592 -18.217 -16.830 1.00 0.00 H new ATOM 0 HA HIS A 41 11.790 -16.478 -14.612 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.669 -17.422 -15.178 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.288 -19.057 -15.056 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.477 -20.232 -12.812 1.00 0.00 H new ATOM 0 HE1 HIS A 41 8.932 -17.179 -10.278 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.667 -19.617 -10.471 1.00 0.00 H new ATOM 617 N THR A 42 13.063 -19.542 -14.558 1.00 0.00 N ATOM 618 CA THR A 42 13.940 -20.418 -13.847 1.00 0.00 C ATOM 619 C THR A 42 15.267 -19.703 -13.653 1.00 0.00 C ATOM 620 O THR A 42 15.825 -19.704 -12.566 1.00 0.00 O ATOM 621 CB THR A 42 14.198 -21.710 -14.594 1.00 0.00 C ATOM 622 OG1 THR A 42 13.002 -22.484 -14.651 1.00 0.00 O ATOM 623 CG2 THR A 42 15.291 -22.481 -13.883 1.00 0.00 C ATOM 0 H THR A 42 12.747 -19.894 -15.461 1.00 0.00 H new ATOM 0 HA THR A 42 13.467 -20.671 -12.898 1.00 0.00 H new ATOM 0 HB THR A 42 14.516 -21.490 -15.613 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.329 -22.007 -15.180 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.483 -23.413 -14.414 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.202 -21.883 -13.859 1.00 0.00 H new ATOM 0 HG23 THR A 42 14.976 -22.703 -12.864 1.00 0.00 H new ATOM 631 N ASP A 43 15.785 -19.076 -14.726 1.00 0.00 N ATOM 632 CA ASP A 43 17.066 -18.374 -14.622 1.00 0.00 C ATOM 633 C ASP A 43 16.855 -17.115 -13.796 1.00 0.00 C ATOM 634 O ASP A 43 17.742 -16.686 -13.062 1.00 0.00 O ATOM 635 CB ASP A 43 17.633 -17.947 -15.985 1.00 0.00 C ATOM 636 CG ASP A 43 18.117 -19.138 -16.800 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.284 -20.235 -16.204 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.326 -18.966 -18.030 1.00 0.00 O ATOM 0 H ASP A 43 15.347 -19.043 -15.647 1.00 0.00 H new ATOM 0 HA ASP A 43 17.776 -19.064 -14.165 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.866 -17.412 -16.545 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.459 -17.252 -15.832 1.00 0.00 H new ATOM 643 N CYS A 44 15.668 -16.511 -13.916 1.00 0.00 N ATOM 644 CA CYS A 44 15.378 -15.282 -13.173 1.00 0.00 C ATOM 645 C CYS A 44 15.348 -15.637 -11.735 1.00 0.00 C ATOM 646 O CYS A 44 15.799 -14.885 -10.886 1.00 0.00 O ATOM 647 CB CYS A 44 14.001 -14.660 -13.533 1.00 0.00 C ATOM 648 SG CYS A 44 13.794 -12.996 -12.805 1.00 0.00 S ATOM 0 H CYS A 44 14.907 -16.845 -14.508 1.00 0.00 H new ATOM 0 HA CYS A 44 16.145 -14.549 -13.424 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.903 -14.597 -14.617 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.204 -15.313 -13.179 1.00 0.00 H new ATOM 653 N VAL A 45 14.810 -16.802 -11.442 1.00 0.00 N ATOM 654 CA VAL A 45 14.707 -17.238 -10.092 1.00 0.00 C ATOM 655 C VAL A 45 16.060 -17.700 -9.643 1.00 0.00 C ATOM 656 O VAL A 45 16.463 -17.455 -8.537 1.00 0.00 O ATOM 657 CB VAL A 45 13.751 -18.385 -9.937 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.244 -19.287 -8.793 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.354 -17.812 -9.690 1.00 0.00 C ATOM 0 H VAL A 45 14.440 -17.456 -12.132 1.00 0.00 H new ATOM 0 HA VAL A 45 14.338 -16.403 -9.496 1.00 0.00 H new ATOM 0 HB VAL A 45 13.701 -19.002 -10.834 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.558 -20.125 -8.669 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.239 -19.664 -9.030 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.285 -18.712 -7.868 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.641 -18.628 -9.574 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.364 -17.207 -8.783 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.060 -17.191 -10.537 1.00 0.00 H new ATOM 669 N ASN A 46 16.769 -18.366 -10.513 1.00 0.00 N ATOM 670 CA ASN A 46 18.074 -18.878 -10.160 1.00 0.00 C ATOM 671 C ASN A 46 18.994 -17.724 -9.832 1.00 0.00 C ATOM 672 O ASN A 46 19.884 -17.854 -8.999 1.00 0.00 O ATOM 673 CB ASN A 46 18.706 -19.654 -11.285 1.00 0.00 C ATOM 674 CG ASN A 46 18.212 -21.086 -11.341 1.00 0.00 C ATOM 675 OD1 ASN A 46 17.990 -21.718 -10.315 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.035 -21.610 -12.570 1.00 0.00 N ATOM 0 H ASN A 46 16.471 -18.568 -11.467 1.00 0.00 H new ATOM 0 HA ASN A 46 17.936 -19.542 -9.306 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.489 -19.159 -12.232 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.789 -19.650 -11.164 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.704 -22.569 -12.673 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.232 -21.047 -13.398 1.00 0.00 H new ATOM 683 N THR A 47 18.802 -16.588 -10.482 1.00 0.00 N ATOM 684 CA THR A 47 19.682 -15.458 -10.229 1.00 0.00 C ATOM 685 C THR A 47 19.056 -14.577 -9.174 1.00 0.00 C ATOM 686 O THR A 47 19.729 -14.132 -8.246 1.00 0.00 O ATOM 687 CB THR A 47 19.915 -14.607 -11.454 1.00 0.00 C ATOM 688 OG1 THR A 47 20.497 -15.395 -12.491 1.00 0.00 O ATOM 689 CG2 THR A 47 20.848 -13.451 -11.079 1.00 0.00 C ATOM 0 H THR A 47 18.067 -16.424 -11.170 1.00 0.00 H new ATOM 0 HA THR A 47 20.641 -15.868 -9.911 1.00 0.00 H new ATOM 0 HB THR A 47 18.967 -14.210 -11.816 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.812 -15.973 -12.886 1.00 0.00 H new ATOM 0 HG21 THR A 47 21.025 -12.827 -11.955 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.387 -12.851 -10.294 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.797 -13.851 -10.720 1.00 0.00 H new ATOM 697 N GLY A 48 17.758 -14.313 -9.301 1.00 0.00 N ATOM 698 CA GLY A 48 17.094 -13.442 -8.352 1.00 0.00 C ATOM 699 C GLY A 48 16.970 -14.148 -7.014 1.00 0.00 C ATOM 700 O GLY A 48 17.153 -13.533 -5.964 1.00 0.00 O ATOM 0 H GLY A 48 17.160 -14.684 -10.039 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.658 -12.517 -8.236 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.106 -13.168 -8.723 1.00 0.00 H new ATOM 704 N CYS A 49 16.653 -15.460 -7.025 1.00 0.00 N ATOM 705 CA CYS A 49 16.480 -16.167 -5.763 1.00 0.00 C ATOM 706 C CYS A 49 16.877 -17.614 -5.968 1.00 0.00 C ATOM 707 O CYS A 49 16.043 -18.519 -5.952 1.00 0.00 O ATOM 708 CB CYS A 49 15.021 -16.142 -5.276 1.00 0.00 C ATOM 709 SG CYS A 49 13.863 -15.985 -6.670 1.00 0.00 S ATOM 0 H CYS A 49 16.518 -16.023 -7.865 1.00 0.00 H new ATOM 0 HA CYS A 49 17.099 -15.672 -5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.805 -17.055 -4.721 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.879 -15.309 -4.587 1.00 0.00 H new ATOM 714 N PRO A 50 18.164 -17.828 -6.152 1.00 0.00 N ATOM 715 CA PRO A 50 18.722 -19.170 -6.356 1.00 0.00 C ATOM 716 C PRO A 50 18.172 -20.174 -5.381 1.00 0.00 C ATOM 717 O PRO A 50 18.201 -19.885 -4.152 1.00 0.00 O ATOM 718 CB PRO A 50 20.248 -18.986 -6.136 1.00 0.00 C ATOM 719 CG PRO A 50 20.422 -17.524 -5.719 1.00 0.00 C ATOM 720 CD PRO A 50 19.182 -16.805 -6.196 1.00 0.00 C ATOM 721 OXT PRO A 50 17.710 -21.254 -5.841 1.00 0.00 O ATOM 0 HA PRO A 50 18.470 -19.558 -7.343 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.619 -19.662 -5.365 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.806 -19.204 -7.047 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.532 -17.437 -4.638 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.318 -17.095 -6.166 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.933 -15.962 -5.551 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.310 -16.408 -7.203 1.00 0.00 H new TER 729 PRO A 50