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 29 HIS : no HE2:sc= -0.55 K(o=-0.79,f=-1.6) USER MOD Set 1.2: A 33 SER OG : rot 180:sc= -0.242 USER MOD Set 2.1: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 20 LYS NZ :NH3+ -153:sc= 1.16 (180deg=0) USER MOD Set 2.3: A 23 GLN : amide:sc= 0.567 K(o=1.7,f=-6.8!) 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= -0.117 X(o=-0.12,f=-0.11) USER MOD Single : A 17 THR OG1 : rot -25:sc= 1.17 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0528) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -145:sc= -0.12 (180deg=-0.601) USER MOD Single : A 25 SER OG : rot 63:sc= 1.2 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 35 HIS : no HD1:sc= -0.869 K(o=-0.87,f=-1.5) USER MOD Single : A 36 GLN : amide:sc= -0.266 X(o=-0.27,f=-0.0026) USER MOD Single : A 38 HIS : no HD1:sc= -0.26 X(o=-0.26,f=-0.034) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -3.4 K(o=-3.4,f=-1.2) USER MOD Single : A 42 THR OG1 : rot 63:sc= 0.18 USER MOD Single : A 46 ASN : amide:sc= -1.91! C(o=-1.9!,f=-1.9!) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.27 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 8.827 -29.345 5.572 1.00 0.00 N ATOM 2 CA SER A 1 7.647 -28.443 5.414 1.00 0.00 C ATOM 3 C SER A 1 7.923 -27.111 6.063 1.00 0.00 C ATOM 4 O SER A 1 7.410 -26.812 7.140 1.00 0.00 O ATOM 5 CB SER A 1 6.408 -29.063 6.087 1.00 0.00 C ATOM 6 OG SER A 1 5.234 -28.360 5.696 1.00 0.00 O ATOM 0 H1 SER A 1 8.627 -30.261 5.121 1.00 0.00 H new ATOM 0 H2 SER A 1 9.658 -28.912 5.121 1.00 0.00 H new ATOM 0 H3 SER A 1 9.019 -29.492 6.584 1.00 0.00 H new ATOM 0 HA SER A 1 7.462 -28.309 4.348 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.321 -30.113 5.809 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.518 -29.028 7.171 1.00 0.00 H new ATOM 0 HG SER A 1 4.452 -28.763 6.128 1.00 0.00 H new ATOM 14 N SER A 2 8.753 -26.279 5.400 1.00 0.00 N ATOM 15 CA SER A 2 9.070 -24.986 5.950 1.00 0.00 C ATOM 16 C SER A 2 9.393 -24.090 4.792 1.00 0.00 C ATOM 17 O SER A 2 9.934 -24.534 3.780 1.00 0.00 O ATOM 18 CB SER A 2 10.287 -25.003 6.898 1.00 0.00 C ATOM 19 OG SER A 2 10.502 -23.704 7.444 1.00 0.00 O ATOM 0 H SER A 2 9.196 -26.490 4.506 1.00 0.00 H new ATOM 0 HA SER A 2 8.216 -24.647 6.537 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.122 -25.721 7.702 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.175 -25.330 6.357 1.00 0.00 H new ATOM 0 HG SER A 2 11.275 -23.726 8.046 1.00 0.00 H new ATOM 25 N THR A 3 9.057 -22.790 4.924 1.00 0.00 N ATOM 26 CA THR A 3 9.332 -21.862 3.860 1.00 0.00 C ATOM 27 C THR A 3 10.808 -21.531 3.938 1.00 0.00 C ATOM 28 O THR A 3 11.338 -21.197 4.997 1.00 0.00 O ATOM 29 CB THR A 3 8.556 -20.571 3.981 1.00 0.00 C ATOM 30 OG1 THR A 3 7.165 -20.851 4.122 1.00 0.00 O ATOM 31 CG2 THR A 3 8.795 -19.734 2.722 1.00 0.00 C ATOM 0 H THR A 3 8.606 -22.387 5.745 1.00 0.00 H new ATOM 0 HA THR A 3 9.040 -22.325 2.917 1.00 0.00 H new ATOM 0 HB THR A 3 8.890 -20.020 4.860 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.668 -20.010 4.202 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.240 -18.799 2.796 1.00 0.00 H new ATOM 0 HG22 THR A 3 9.859 -19.518 2.625 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.456 -20.288 1.847 1.00 0.00 H new ATOM 39 N PRO A 4 11.473 -21.630 2.794 1.00 0.00 N ATOM 40 CA PRO A 4 12.919 -21.347 2.688 1.00 0.00 C ATOM 41 C PRO A 4 13.293 -20.010 3.251 1.00 0.00 C ATOM 42 O PRO A 4 14.299 -19.876 3.944 1.00 0.00 O ATOM 43 CB PRO A 4 13.180 -21.378 1.174 1.00 0.00 C ATOM 44 CG PRO A 4 12.102 -22.279 0.626 1.00 0.00 C ATOM 45 CD PRO A 4 10.888 -22.036 1.504 1.00 0.00 C ATOM 0 HA PRO A 4 13.510 -22.066 3.256 1.00 0.00 H new ATOM 0 HB2 PRO A 4 13.122 -20.380 0.740 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.174 -21.766 0.950 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.886 -22.044 -0.416 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.409 -23.324 0.660 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.244 -21.259 1.093 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.279 -22.934 1.604 1.00 0.00 H new ATOM 53 N ASP A 5 12.479 -18.988 2.959 1.00 0.00 N ATOM 54 CA ASP A 5 12.765 -17.677 3.459 1.00 0.00 C ATOM 55 C ASP A 5 11.462 -16.921 3.504 1.00 0.00 C ATOM 56 O ASP A 5 10.448 -17.435 3.967 1.00 0.00 O ATOM 57 CB ASP A 5 13.745 -16.902 2.572 1.00 0.00 C ATOM 58 CG ASP A 5 14.418 -15.760 3.322 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.134 -16.045 4.314 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.221 -14.585 2.907 1.00 0.00 O ATOM 0 H ASP A 5 11.637 -19.060 2.388 1.00 0.00 H new ATOM 0 HA ASP A 5 13.229 -17.777 4.440 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.506 -17.584 2.192 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.214 -16.504 1.708 1.00 0.00 H new ATOM 65 N GLY A 6 11.479 -15.675 3.015 1.00 0.00 N ATOM 66 CA GLY A 6 10.279 -14.871 3.023 1.00 0.00 C ATOM 67 C GLY A 6 10.499 -13.725 2.075 1.00 0.00 C ATOM 68 O GLY A 6 9.563 -13.233 1.457 1.00 0.00 O ATOM 0 H GLY A 6 12.301 -15.219 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.418 -15.464 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.070 -14.503 4.028 1.00 0.00 H new ATOM 72 N THR A 7 11.769 -13.271 1.951 1.00 0.00 N ATOM 73 CA THR A 7 12.067 -12.170 1.049 1.00 0.00 C ATOM 74 C THR A 7 12.627 -12.780 -0.189 1.00 0.00 C ATOM 75 O THR A 7 12.415 -12.296 -1.294 1.00 0.00 O ATOM 76 CB THR A 7 13.089 -11.200 1.601 1.00 0.00 C ATOM 77 OG1 THR A 7 12.549 -10.508 2.723 1.00 0.00 O ATOM 78 CG2 THR A 7 13.472 -10.207 0.500 1.00 0.00 C ATOM 0 H THR A 7 12.572 -13.647 2.455 1.00 0.00 H new ATOM 0 HA THR A 7 11.152 -11.602 0.883 1.00 0.00 H new ATOM 0 HB THR A 7 13.976 -11.744 1.927 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.217 -9.884 3.075 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.209 -9.502 0.886 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.896 -10.748 -0.346 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.585 -9.663 0.176 1.00 0.00 H new ATOM 86 N TRP A 8 13.363 -13.869 -0.010 1.00 0.00 N ATOM 87 CA TRP A 8 13.951 -14.555 -1.116 1.00 0.00 C ATOM 88 C TRP A 8 12.817 -15.060 -2.007 1.00 0.00 C ATOM 89 O TRP A 8 12.935 -15.079 -3.227 1.00 0.00 O ATOM 90 CB TRP A 8 14.791 -15.759 -0.658 1.00 0.00 C ATOM 91 CG TRP A 8 14.616 -16.981 -1.511 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.392 -17.417 -2.537 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.543 -17.943 -1.382 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.883 -18.565 -3.052 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.743 -18.900 -2.350 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.481 -18.026 -0.536 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.897 -19.951 -2.495 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.615 -19.086 -0.673 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.822 -20.040 -1.645 1.00 0.00 C ATOM 0 H TRP A 8 13.558 -14.285 0.901 1.00 0.00 H new ATOM 0 HA TRP A 8 14.610 -13.868 -1.647 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.844 -15.476 -0.657 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.526 -16.005 0.370 1.00 0.00 H new ATOM 0 HD1 TRP A 8 16.284 -16.922 -2.891 1.00 0.00 H new ATOM 0 HE1 TRP A 8 15.278 -19.093 -3.830 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.321 -17.277 0.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 13.064 -20.697 -3.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.765 -19.171 -0.012 1.00 0.00 H new ATOM 0 HH2 TRP A 8 11.132 -20.866 -1.739 1.00 0.00 H new ATOM 110 N VAL A 9 11.702 -15.478 -1.385 1.00 0.00 N ATOM 111 CA VAL A 9 10.580 -15.990 -2.154 1.00 0.00 C ATOM 112 C VAL A 9 9.938 -14.836 -2.887 1.00 0.00 C ATOM 113 O VAL A 9 9.304 -15.027 -3.921 1.00 0.00 O ATOM 114 CB VAL A 9 9.533 -16.638 -1.305 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.911 -15.571 -0.399 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.518 -17.290 -2.225 1.00 0.00 C ATOM 0 H VAL A 9 11.564 -15.469 -0.374 1.00 0.00 H new ATOM 0 HA VAL A 9 10.972 -16.748 -2.832 1.00 0.00 H new ATOM 0 HB VAL A 9 9.948 -17.413 -0.660 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.145 -16.027 0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.684 -15.135 0.233 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.461 -14.790 -1.012 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.742 -17.771 -1.629 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.066 -16.531 -2.864 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.015 -18.037 -2.844 1.00 0.00 H new ATOM 126 N LYS A 10 10.093 -13.611 -2.363 1.00 0.00 N ATOM 127 CA LYS A 10 9.497 -12.465 -3.026 1.00 0.00 C ATOM 128 C LYS A 10 10.155 -12.344 -4.375 1.00 0.00 C ATOM 129 O LYS A 10 9.589 -11.790 -5.302 1.00 0.00 O ATOM 130 CB LYS A 10 9.699 -11.133 -2.275 1.00 0.00 C ATOM 131 CG LYS A 10 8.858 -11.045 -1.002 1.00 0.00 C ATOM 132 CD LYS A 10 9.169 -9.789 -0.177 1.00 0.00 C ATOM 133 CE LYS A 10 8.725 -8.502 -0.878 1.00 0.00 C ATOM 134 NZ LYS A 10 8.988 -7.328 -0.014 1.00 0.00 N ATOM 0 H LYS A 10 10.610 -13.401 -1.509 1.00 0.00 H new ATOM 0 HA LYS A 10 8.422 -12.635 -3.078 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.752 -11.020 -2.019 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.441 -10.305 -2.935 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.801 -11.048 -1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.036 -11.930 -0.391 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.672 -9.862 0.791 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.241 -9.742 0.017 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.257 -8.393 -1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.662 -8.557 -1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.682 -6.462 -0.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.461 -7.428 0.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.006 -7.269 0.191 1.00 0.00 H new ATOM 148 N CYS A 11 11.390 -12.873 -4.492 1.00 0.00 N ATOM 149 CA CYS A 11 12.093 -12.815 -5.751 1.00 0.00 C ATOM 150 C CYS A 11 11.460 -13.834 -6.643 1.00 0.00 C ATOM 151 O CYS A 11 11.235 -13.589 -7.827 1.00 0.00 O ATOM 152 CB CYS A 11 13.595 -13.154 -5.623 1.00 0.00 C ATOM 153 SG CYS A 11 14.235 -13.933 -7.133 1.00 0.00 S ATOM 0 H CYS A 11 11.897 -13.333 -3.736 1.00 0.00 H new ATOM 0 HA CYS A 11 12.027 -11.798 -6.138 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.158 -12.244 -5.416 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.747 -13.822 -4.776 1.00 0.00 H new ATOM 158 N ARG A 12 11.166 -15.014 -6.076 1.00 0.00 N ATOM 159 CA ARG A 12 10.558 -16.059 -6.837 1.00 0.00 C ATOM 160 C ARG A 12 9.289 -15.517 -7.401 1.00 0.00 C ATOM 161 O ARG A 12 8.981 -15.708 -8.567 1.00 0.00 O ATOM 162 CB ARG A 12 10.192 -17.267 -5.979 1.00 0.00 C ATOM 163 CG ARG A 12 11.397 -17.928 -5.359 1.00 0.00 C ATOM 164 CD ARG A 12 12.036 -18.948 -6.281 1.00 0.00 C ATOM 165 NE ARG A 12 13.119 -19.628 -5.536 1.00 0.00 N ATOM 166 CZ ARG A 12 13.575 -20.855 -5.947 1.00 0.00 C ATOM 167 NH1 ARG A 12 13.015 -21.463 -7.032 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.584 -21.471 -5.265 1.00 0.00 N ATOM 0 H ARG A 12 11.347 -15.245 -5.099 1.00 0.00 H new ATOM 0 HA ARG A 12 11.266 -16.382 -7.600 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.509 -16.953 -5.190 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.659 -17.994 -6.591 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.132 -17.166 -5.099 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.102 -18.416 -4.430 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.295 -19.672 -6.620 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.434 -18.460 -7.170 1.00 0.00 H new ATOM 0 HE ARG A 12 13.528 -19.183 -4.714 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.257 -21.005 -7.538 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.354 -22.375 -7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.999 -21.019 -4.450 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.923 -22.383 -5.570 1.00 0.00 H new ATOM 182 N HIS A 13 8.535 -14.823 -6.562 1.00 0.00 N ATOM 183 CA HIS A 13 7.269 -14.260 -6.994 1.00 0.00 C ATOM 184 C HIS A 13 7.550 -13.105 -7.943 1.00 0.00 C ATOM 185 O HIS A 13 6.841 -12.913 -8.926 1.00 0.00 O ATOM 186 CB HIS A 13 6.433 -13.720 -5.827 1.00 0.00 C ATOM 187 CG HIS A 13 5.260 -12.899 -6.261 1.00 0.00 C ATOM 188 ND1 HIS A 13 4.129 -13.519 -6.788 1.00 0.00 N ATOM 189 CD2 HIS A 13 5.089 -11.551 -6.231 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.308 -12.518 -7.058 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.839 -11.318 -6.742 1.00 0.00 N ATOM 0 H HIS A 13 8.776 -14.638 -5.588 1.00 0.00 H new ATOM 0 HA HIS A 13 6.704 -15.059 -7.474 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.078 -14.558 -5.227 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.071 -13.115 -5.183 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.794 -10.814 -5.877 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.324 -12.646 -7.483 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.393 -10.408 -6.861 1.00 0.00 H new ATOM 199 N ASP A 14 8.591 -12.321 -7.649 1.00 0.00 N ATOM 200 CA ASP A 14 8.916 -11.172 -8.497 1.00 0.00 C ATOM 201 C ASP A 14 9.177 -11.664 -9.910 1.00 0.00 C ATOM 202 O ASP A 14 8.577 -11.182 -10.856 1.00 0.00 O ATOM 203 CB ASP A 14 10.171 -10.414 -8.029 1.00 0.00 C ATOM 204 CG ASP A 14 10.300 -9.053 -8.697 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.368 -8.222 -8.530 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.331 -8.825 -9.382 1.00 0.00 O ATOM 0 H ASP A 14 9.210 -12.456 -6.850 1.00 0.00 H new ATOM 0 HA ASP A 14 8.068 -10.489 -8.445 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.133 -10.284 -6.947 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.057 -11.010 -8.248 1.00 0.00 H new ATOM 211 N CYS A 15 10.083 -12.642 -10.067 1.00 0.00 N ATOM 212 CA CYS A 15 10.393 -13.137 -11.407 1.00 0.00 C ATOM 213 C CYS A 15 9.210 -13.903 -11.893 1.00 0.00 C ATOM 214 O CYS A 15 8.973 -13.997 -13.087 1.00 0.00 O ATOM 215 CB CYS A 15 11.624 -14.084 -11.453 1.00 0.00 C ATOM 216 SG CYS A 15 13.173 -13.196 -11.067 1.00 0.00 S ATOM 0 H CYS A 15 10.596 -13.090 -9.308 1.00 0.00 H new ATOM 0 HA CYS A 15 10.628 -12.271 -12.026 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.484 -14.898 -10.742 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.700 -14.535 -12.442 1.00 0.00 H new ATOM 221 N PHE A 16 8.439 -14.472 -10.964 1.00 0.00 N ATOM 222 CA PHE A 16 7.283 -15.241 -11.352 1.00 0.00 C ATOM 223 C PHE A 16 6.342 -14.335 -12.083 1.00 0.00 C ATOM 224 O PHE A 16 5.867 -14.662 -13.148 1.00 0.00 O ATOM 225 CB PHE A 16 6.537 -15.819 -10.175 1.00 0.00 C ATOM 226 CG PHE A 16 5.377 -16.641 -10.557 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.536 -17.738 -11.374 1.00 0.00 C ATOM 228 CD2 PHE A 16 4.121 -16.330 -10.091 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.458 -18.509 -11.715 1.00 0.00 C ATOM 230 CE2 PHE A 16 3.042 -17.103 -10.438 1.00 0.00 C ATOM 231 CZ PHE A 16 3.212 -18.192 -11.246 1.00 0.00 C ATOM 0 H PHE A 16 8.600 -14.410 -9.959 1.00 0.00 H new ATOM 0 HA PHE A 16 7.635 -16.069 -11.967 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.223 -16.426 -9.584 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.199 -15.004 -9.534 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.517 -17.991 -11.748 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.983 -15.473 -9.449 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.591 -19.369 -12.355 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.058 -16.851 -10.072 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.363 -18.803 -11.515 1.00 0.00 H new ATOM 241 N THR A 17 6.062 -13.164 -11.505 1.00 0.00 N ATOM 242 CA THR A 17 5.142 -12.237 -12.149 1.00 0.00 C ATOM 243 C THR A 17 5.749 -11.815 -13.462 1.00 0.00 C ATOM 244 O THR A 17 5.047 -11.641 -14.452 1.00 0.00 O ATOM 245 CB THR A 17 4.875 -10.996 -11.339 1.00 0.00 C ATOM 246 OG1 THR A 17 6.097 -10.317 -11.054 1.00 0.00 O ATOM 247 CG2 THR A 17 4.184 -11.405 -10.042 1.00 0.00 C ATOM 0 H THR A 17 6.449 -12.845 -10.617 1.00 0.00 H new ATOM 0 HA THR A 17 4.191 -12.756 -12.270 1.00 0.00 H new ATOM 0 HB THR A 17 4.235 -10.317 -11.903 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.839 -10.957 -11.075 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.983 -10.518 -9.442 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.245 -11.908 -10.273 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.830 -12.082 -9.483 1.00 0.00 H new ATOM 255 N LYS A 18 7.079 -11.640 -13.484 1.00 0.00 N ATOM 256 CA LYS A 18 7.744 -11.238 -14.714 1.00 0.00 C ATOM 257 C LYS A 18 7.577 -12.356 -15.707 1.00 0.00 C ATOM 258 O LYS A 18 7.562 -12.133 -16.917 1.00 0.00 O ATOM 259 CB LYS A 18 9.251 -10.990 -14.542 1.00 0.00 C ATOM 260 CG LYS A 18 9.563 -9.590 -14.027 1.00 0.00 C ATOM 261 CD LYS A 18 8.474 -9.052 -13.106 1.00 0.00 C ATOM 262 CE LYS A 18 8.978 -7.946 -12.191 1.00 0.00 C ATOM 263 NZ LYS A 18 9.466 -6.798 -12.985 1.00 0.00 N ATOM 0 H LYS A 18 7.695 -11.769 -12.681 1.00 0.00 H new ATOM 0 HA LYS A 18 7.293 -10.300 -15.039 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.659 -11.726 -13.850 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.751 -11.140 -15.499 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.512 -9.606 -13.491 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.686 -8.914 -14.873 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.648 -8.673 -13.708 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.079 -9.868 -12.501 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.177 -7.622 -11.527 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.781 -8.326 -11.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.663 -5.997 -12.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.338 -7.067 -13.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.741 -6.522 -13.678 1.00 0.00 H new ATOM 277 N TYR A 19 7.449 -13.587 -15.201 1.00 0.00 N ATOM 278 CA TYR A 19 7.304 -14.716 -16.072 1.00 0.00 C ATOM 279 C TYR A 19 5.858 -14.799 -16.495 1.00 0.00 C ATOM 280 O TYR A 19 5.556 -14.984 -17.665 1.00 0.00 O ATOM 281 CB TYR A 19 7.672 -16.026 -15.401 1.00 0.00 C ATOM 282 CG TYR A 19 7.001 -17.194 -15.991 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.452 -17.739 -17.174 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.907 -17.746 -15.373 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.819 -18.818 -17.723 1.00 0.00 C ATOM 286 CE2 TYR A 19 5.275 -18.825 -15.920 1.00 0.00 C ATOM 287 CZ TYR A 19 5.729 -19.363 -17.098 1.00 0.00 C ATOM 288 OH TYR A 19 5.076 -20.479 -17.663 1.00 0.00 O ATOM 0 H TYR A 19 7.445 -13.807 -14.205 1.00 0.00 H new ATOM 0 HA TYR A 19 7.978 -14.573 -16.916 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.751 -16.167 -15.463 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.419 -15.967 -14.343 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.311 -17.311 -17.670 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.544 -17.324 -14.448 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.178 -19.241 -18.650 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.417 -19.256 -15.425 1.00 0.00 H new ATOM 0 HH TYR A 19 4.323 -20.741 -17.093 1.00 0.00 H new ATOM 298 N LYS A 20 4.942 -14.676 -15.527 1.00 0.00 N ATOM 299 CA LYS A 20 3.527 -14.746 -15.839 1.00 0.00 C ATOM 300 C LYS A 20 3.233 -13.680 -16.819 1.00 0.00 C ATOM 301 O LYS A 20 2.343 -13.810 -17.645 1.00 0.00 O ATOM 302 CB LYS A 20 2.648 -14.520 -14.633 1.00 0.00 C ATOM 303 CG LYS A 20 2.876 -15.556 -13.575 1.00 0.00 C ATOM 304 CD LYS A 20 2.428 -16.952 -14.015 1.00 0.00 C ATOM 305 CE LYS A 20 1.004 -17.277 -13.577 1.00 0.00 C ATOM 306 NZ LYS A 20 0.591 -18.595 -14.107 1.00 0.00 N ATOM 0 H LYS A 20 5.159 -14.530 -14.541 1.00 0.00 H new ATOM 0 HA LYS A 20 3.316 -15.745 -16.220 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.844 -13.530 -14.221 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.602 -14.536 -14.938 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.935 -15.582 -13.319 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.336 -15.273 -12.671 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.496 -17.026 -15.100 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.110 -17.695 -13.602 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.943 -17.280 -12.489 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.322 -16.505 -13.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.443 -18.617 -14.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.039 -18.753 -15.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.887 -19.343 -13.447 1.00 0.00 H new ATOM 320 N SER A 21 3.979 -12.593 -16.740 1.00 0.00 N ATOM 321 CA SER A 21 3.771 -11.494 -17.667 1.00 0.00 C ATOM 322 C SER A 21 3.961 -12.051 -19.065 1.00 0.00 C ATOM 323 O SER A 21 3.296 -11.635 -20.006 1.00 0.00 O ATOM 324 CB SER A 21 4.767 -10.331 -17.477 1.00 0.00 C ATOM 325 OG SER A 21 4.465 -9.273 -18.382 1.00 0.00 O ATOM 0 H SER A 21 4.722 -12.447 -16.056 1.00 0.00 H new ATOM 0 HA SER A 21 2.774 -11.090 -17.492 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.720 -9.966 -16.451 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.785 -10.683 -17.644 1.00 0.00 H new ATOM 0 HG SER A 21 5.102 -8.540 -18.252 1.00 0.00 H new ATOM 331 N CYS A 22 4.899 -13.013 -19.207 1.00 0.00 N ATOM 332 CA CYS A 22 5.156 -13.610 -20.507 1.00 0.00 C ATOM 333 C CYS A 22 3.964 -14.455 -20.876 1.00 0.00 C ATOM 334 O CYS A 22 3.522 -14.454 -22.020 1.00 0.00 O ATOM 335 CB CYS A 22 6.394 -14.522 -20.517 1.00 0.00 C ATOM 336 SG CYS A 22 6.622 -15.318 -22.137 1.00 0.00 S ATOM 0 H CYS A 22 5.473 -13.377 -18.446 1.00 0.00 H new ATOM 0 HA CYS A 22 5.334 -12.797 -21.211 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.280 -13.937 -20.270 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.291 -15.286 -19.746 1.00 0.00 H new ATOM 341 N GLN A 23 3.429 -15.202 -19.899 1.00 0.00 N ATOM 342 CA GLN A 23 2.283 -16.057 -20.175 1.00 0.00 C ATOM 343 C GLN A 23 1.118 -15.164 -20.537 1.00 0.00 C ATOM 344 O GLN A 23 0.213 -15.571 -21.261 1.00 0.00 O ATOM 345 CB GLN A 23 1.862 -16.933 -18.972 1.00 0.00 C ATOM 346 CG GLN A 23 2.844 -18.083 -18.713 1.00 0.00 C ATOM 347 CD GLN A 23 2.186 -19.064 -17.754 1.00 0.00 C ATOM 348 OE1 GLN A 23 1.920 -18.741 -16.603 1.00 0.00 O ATOM 349 NE2 GLN A 23 1.915 -20.300 -18.243 1.00 0.00 N ATOM 0 H GLN A 23 3.766 -15.228 -18.937 1.00 0.00 H new ATOM 0 HA GLN A 23 2.566 -16.734 -20.981 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.792 -16.311 -18.080 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.868 -17.342 -19.154 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.102 -18.580 -19.648 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.773 -17.701 -18.288 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.152 -20.530 -19.208 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.474 -20.999 -17.646 1.00 0.00 H new ATOM 358 N MET A 24 1.128 -13.918 -20.027 1.00 0.00 N ATOM 359 CA MET A 24 0.054 -13.005 -20.326 1.00 0.00 C ATOM 360 C MET A 24 0.346 -12.399 -21.663 1.00 0.00 C ATOM 361 O MET A 24 -0.552 -11.929 -22.358 1.00 0.00 O ATOM 362 CB MET A 24 -0.068 -11.872 -19.315 1.00 0.00 C ATOM 363 CG MET A 24 -0.506 -12.363 -17.944 1.00 0.00 C ATOM 364 SD MET A 24 -2.244 -12.901 -17.905 1.00 0.00 S ATOM 365 CE MET A 24 -1.863 -14.678 -17.905 1.00 0.00 C ATOM 0 H MET A 24 1.858 -13.544 -19.421 1.00 0.00 H new ATOM 0 HA MET A 24 -0.881 -13.565 -20.302 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.892 -11.363 -19.226 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.785 -11.138 -19.681 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.132 -13.192 -17.640 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.362 -11.566 -17.215 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.622 -15.213 -18.476 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.885 -14.841 -18.359 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.853 -15.048 -16.880 1.00 0.00 H new ATOM 375 N SER A 25 1.631 -12.399 -22.046 1.00 0.00 N ATOM 376 CA SER A 25 2.012 -11.830 -23.318 1.00 0.00 C ATOM 377 C SER A 25 1.628 -12.812 -24.386 1.00 0.00 C ATOM 378 O SER A 25 1.271 -13.954 -24.105 1.00 0.00 O ATOM 379 CB SER A 25 3.523 -11.564 -23.445 1.00 0.00 C ATOM 380 OG SER A 25 3.929 -10.596 -22.487 1.00 0.00 O ATOM 0 H SER A 25 2.400 -12.782 -21.496 1.00 0.00 H new ATOM 0 HA SER A 25 1.505 -10.870 -23.413 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.077 -12.490 -23.295 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.755 -11.212 -24.450 1.00 0.00 H new ATOM 0 HG SER A 25 3.781 -10.947 -21.584 1.00 0.00 H new ATOM 386 N ASP A 26 1.710 -12.367 -25.651 1.00 0.00 N ATOM 387 CA ASP A 26 1.362 -13.227 -26.753 1.00 0.00 C ATOM 388 C ASP A 26 2.608 -13.951 -27.160 1.00 0.00 C ATOM 389 O ASP A 26 2.646 -14.619 -28.191 1.00 0.00 O ATOM 390 CB ASP A 26 0.854 -12.464 -27.970 1.00 0.00 C ATOM 391 CG ASP A 26 -0.414 -11.681 -27.665 1.00 0.00 C ATOM 392 OD1 ASP A 26 -1.349 -12.279 -27.071 1.00 0.00 O ATOM 393 OD2 ASP A 26 -0.463 -10.474 -28.020 1.00 0.00 O ATOM 0 H ASP A 26 2.011 -11.429 -25.916 1.00 0.00 H new ATOM 0 HA ASP A 26 0.563 -13.890 -26.423 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.628 -11.779 -28.317 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.661 -13.165 -28.782 1.00 0.00 H new ATOM 398 N SER A 27 3.664 -13.828 -26.343 1.00 0.00 N ATOM 399 CA SER A 27 4.908 -14.491 -26.661 1.00 0.00 C ATOM 400 C SER A 27 4.753 -15.917 -26.250 1.00 0.00 C ATOM 401 O SER A 27 5.570 -16.771 -26.590 1.00 0.00 O ATOM 402 CB SER A 27 6.123 -13.911 -25.914 1.00 0.00 C ATOM 403 OG SER A 27 6.328 -12.556 -26.295 1.00 0.00 O ATOM 0 H SER A 27 3.671 -13.285 -25.479 1.00 0.00 H new ATOM 0 HA SER A 27 5.099 -14.360 -27.726 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.962 -13.974 -24.838 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.013 -14.499 -26.139 1.00 0.00 H new ATOM 0 HG SER A 27 7.101 -12.194 -25.814 1.00 0.00 H new ATOM 409 N CYS A 28 3.677 -16.201 -25.502 1.00 0.00 N ATOM 410 CA CYS A 28 3.435 -17.541 -25.056 1.00 0.00 C ATOM 411 C CYS A 28 2.538 -18.183 -26.076 1.00 0.00 C ATOM 412 O CYS A 28 1.405 -18.556 -25.780 1.00 0.00 O ATOM 413 CB CYS A 28 2.734 -17.598 -23.691 1.00 0.00 C ATOM 414 SG CYS A 28 2.621 -19.305 -23.065 1.00 0.00 S ATOM 0 H CYS A 28 2.981 -15.517 -25.207 1.00 0.00 H new ATOM 0 HA CYS A 28 4.392 -18.050 -24.946 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.280 -16.983 -22.975 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.733 -17.175 -23.777 1.00 0.00 H new ATOM 419 N HIS A 29 3.044 -18.319 -27.318 1.00 0.00 N ATOM 420 CA HIS A 29 2.255 -18.923 -28.364 1.00 0.00 C ATOM 421 C HIS A 29 2.748 -20.324 -28.532 1.00 0.00 C ATOM 422 O HIS A 29 1.982 -21.231 -28.853 1.00 0.00 O ATOM 423 CB HIS A 29 2.388 -18.207 -29.714 1.00 0.00 C ATOM 424 CG HIS A 29 3.812 -17.969 -30.128 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.438 -18.844 -31.013 1.00 0.00 N ATOM 426 CD2 HIS A 29 4.664 -16.974 -29.766 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.654 -18.345 -31.155 1.00 0.00 C ATOM 428 NE2 HIS A 29 5.838 -17.224 -30.427 1.00 0.00 N ATOM 0 H HIS A 29 3.978 -18.020 -27.599 1.00 0.00 H new ATOM 0 HA HIS A 29 1.206 -18.867 -28.073 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.889 -18.799 -30.481 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.868 -17.250 -29.662 1.00 0.00 H new ATOM 0 HD1 HIS A 29 4.048 -19.678 -31.451 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.458 -16.154 -29.094 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.414 -18.785 -31.783 1.00 0.00 H new ATOM 436 N ASP A 30 4.057 -20.527 -28.315 1.00 0.00 N ATOM 437 CA ASP A 30 4.618 -21.840 -28.453 1.00 0.00 C ATOM 438 C ASP A 30 4.995 -22.294 -27.083 1.00 0.00 C ATOM 439 O ASP A 30 5.340 -21.491 -26.221 1.00 0.00 O ATOM 440 CB ASP A 30 5.880 -21.883 -29.340 1.00 0.00 C ATOM 441 CG ASP A 30 5.546 -21.756 -30.820 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.345 -21.892 -31.169 1.00 0.00 O ATOM 443 OD2 ASP A 30 6.489 -21.522 -31.620 1.00 0.00 O ATOM 0 H ASP A 30 4.720 -19.799 -28.049 1.00 0.00 H new ATOM 0 HA ASP A 30 3.876 -22.477 -28.934 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.553 -21.076 -29.051 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.411 -22.819 -29.168 1.00 0.00 H new ATOM 448 N GLU A 31 4.934 -23.607 -26.860 1.00 0.00 N ATOM 449 CA GLU A 31 5.277 -24.146 -25.562 1.00 0.00 C ATOM 450 C GLU A 31 6.746 -23.893 -25.337 1.00 0.00 C ATOM 451 O GLU A 31 7.164 -23.588 -24.237 1.00 0.00 O ATOM 452 CB GLU A 31 5.033 -25.661 -25.446 1.00 0.00 C ATOM 453 CG GLU A 31 3.536 -26.017 -25.441 1.00 0.00 C ATOM 454 CD GLU A 31 3.402 -27.535 -25.432 1.00 0.00 C ATOM 455 OE1 GLU A 31 4.439 -28.223 -25.635 1.00 0.00 O ATOM 456 OE2 GLU A 31 2.262 -28.025 -25.222 1.00 0.00 O ATOM 0 H GLU A 31 4.654 -24.300 -27.554 1.00 0.00 H new ATOM 0 HA GLU A 31 4.641 -23.658 -24.823 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.521 -26.169 -26.277 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.494 -26.031 -24.531 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.047 -25.588 -24.566 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.044 -25.598 -26.319 1.00 0.00 H new ATOM 463 N GLN A 32 7.557 -24.031 -26.406 1.00 0.00 N ATOM 464 CA GLN A 32 8.985 -23.814 -26.278 1.00 0.00 C ATOM 465 C GLN A 32 9.212 -22.351 -25.986 1.00 0.00 C ATOM 466 O GLN A 32 10.025 -21.996 -25.141 1.00 0.00 O ATOM 467 CB GLN A 32 9.749 -24.154 -27.549 1.00 0.00 C ATOM 468 CG GLN A 32 11.263 -24.032 -27.374 1.00 0.00 C ATOM 469 CD GLN A 32 11.931 -24.477 -28.666 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.268 -24.901 -29.607 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.283 -24.378 -28.715 1.00 0.00 N ATOM 0 H GLN A 32 7.242 -24.287 -27.342 1.00 0.00 H new ATOM 0 HA GLN A 32 9.347 -24.464 -25.482 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.503 -25.171 -27.856 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.425 -23.492 -28.352 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.536 -23.003 -27.140 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.600 -24.649 -26.541 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.798 -24.020 -27.910 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.785 -24.662 -29.556 1.00 0.00 H new ATOM 480 N SER A 33 8.488 -21.473 -26.699 1.00 0.00 N ATOM 481 CA SER A 33 8.654 -20.037 -26.484 1.00 0.00 C ATOM 482 C SER A 33 8.257 -19.733 -25.061 1.00 0.00 C ATOM 483 O SER A 33 8.920 -18.963 -24.371 1.00 0.00 O ATOM 484 CB SER A 33 7.778 -19.174 -27.411 1.00 0.00 C ATOM 485 OG SER A 33 8.193 -19.336 -28.762 1.00 0.00 O ATOM 0 H SER A 33 7.802 -21.728 -27.409 1.00 0.00 H new ATOM 0 HA SER A 33 9.695 -19.794 -26.698 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.732 -19.460 -27.307 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.852 -18.125 -27.122 1.00 0.00 H new ATOM 0 HG SER A 33 7.630 -18.785 -29.345 1.00 0.00 H new ATOM 491 N CYS A 34 7.152 -20.345 -24.597 1.00 0.00 N ATOM 492 CA CYS A 34 6.702 -20.102 -23.238 1.00 0.00 C ATOM 493 C CYS A 34 7.693 -20.761 -22.305 1.00 0.00 C ATOM 494 O CYS A 34 7.928 -20.286 -21.198 1.00 0.00 O ATOM 495 CB CYS A 34 5.306 -20.692 -22.944 1.00 0.00 C ATOM 496 SG CYS A 34 4.298 -19.545 -21.965 1.00 0.00 S ATOM 0 H CYS A 34 6.576 -20.992 -25.135 1.00 0.00 H new ATOM 0 HA CYS A 34 6.635 -19.023 -23.097 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.798 -20.915 -23.882 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.413 -21.635 -22.407 1.00 0.00 H new ATOM 501 N HIS A 35 8.290 -21.886 -22.750 1.00 0.00 N ATOM 502 CA HIS A 35 9.250 -22.587 -21.917 1.00 0.00 C ATOM 503 C HIS A 35 10.438 -21.692 -21.732 1.00 0.00 C ATOM 504 O HIS A 35 11.016 -21.644 -20.671 1.00 0.00 O ATOM 505 CB HIS A 35 9.746 -23.896 -22.529 1.00 0.00 C ATOM 506 CG HIS A 35 10.770 -24.591 -21.689 1.00 0.00 C ATOM 507 ND1 HIS A 35 10.416 -25.120 -20.449 1.00 0.00 N ATOM 508 CD2 HIS A 35 12.088 -24.809 -21.937 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.540 -25.643 -19.988 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.570 -25.483 -20.845 1.00 0.00 N ATOM 0 H HIS A 35 8.120 -22.310 -23.662 1.00 0.00 H new ATOM 0 HA HIS A 35 8.749 -22.833 -20.981 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.897 -24.563 -22.681 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.170 -23.692 -23.512 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.642 -24.512 -22.815 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.624 -26.142 -19.034 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.528 -25.804 -20.706 1.00 0.00 H new ATOM 518 N GLN A 36 10.823 -20.966 -22.795 1.00 0.00 N ATOM 519 CA GLN A 36 11.972 -20.080 -22.700 1.00 0.00 C ATOM 520 C GLN A 36 11.683 -19.075 -21.631 1.00 0.00 C ATOM 521 O GLN A 36 12.553 -18.707 -20.865 1.00 0.00 O ATOM 522 CB GLN A 36 12.250 -19.316 -23.992 1.00 0.00 C ATOM 523 CG GLN A 36 12.775 -20.219 -25.101 1.00 0.00 C ATOM 524 CD GLN A 36 14.277 -20.352 -24.932 1.00 0.00 C ATOM 525 OE1 GLN A 36 15.049 -19.592 -25.507 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.708 -21.344 -24.118 1.00 0.00 N ATOM 0 H GLN A 36 10.362 -20.980 -23.705 1.00 0.00 H new ATOM 0 HA GLN A 36 12.846 -20.694 -22.485 1.00 0.00 H new ATOM 0 HB2 GLN A 36 11.334 -18.829 -24.327 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.976 -18.527 -23.795 1.00 0.00 H new ATOM 0 HG2 GLN A 36 12.299 -21.198 -25.052 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.538 -19.798 -26.078 1.00 0.00 H new ATOM 0 HE21 GLN A 36 14.034 -21.955 -23.658 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.707 -21.480 -23.965 1.00 0.00 H new ATOM 535 N CYS A 37 10.438 -18.613 -21.575 1.00 0.00 N ATOM 536 CA CYS A 37 10.065 -17.632 -20.570 1.00 0.00 C ATOM 537 C CYS A 37 10.164 -18.288 -19.230 1.00 0.00 C ATOM 538 O CYS A 37 10.567 -17.670 -18.251 1.00 0.00 O ATOM 539 CB CYS A 37 8.643 -17.111 -20.741 1.00 0.00 C ATOM 540 SG CYS A 37 8.542 -15.935 -22.129 1.00 0.00 S ATOM 0 H CYS A 37 9.685 -18.897 -22.202 1.00 0.00 H new ATOM 0 HA CYS A 37 10.738 -16.781 -20.672 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.965 -17.946 -20.917 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.317 -16.624 -19.822 1.00 0.00 H new ATOM 545 N HIS A 38 9.794 -19.557 -19.169 1.00 0.00 N ATOM 546 CA HIS A 38 9.849 -20.279 -17.915 1.00 0.00 C ATOM 547 C HIS A 38 11.296 -20.483 -17.584 1.00 0.00 C ATOM 548 O HIS A 38 11.700 -20.416 -16.430 1.00 0.00 O ATOM 549 CB HIS A 38 9.182 -21.645 -17.982 1.00 0.00 C ATOM 550 CG HIS A 38 9.158 -22.344 -16.678 1.00 0.00 C ATOM 551 ND1 HIS A 38 8.008 -22.322 -15.894 1.00 0.00 N ATOM 552 CD2 HIS A 38 10.137 -23.045 -16.063 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.333 -23.014 -14.823 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.604 -23.472 -14.875 1.00 0.00 N ATOM 0 H HIS A 38 9.457 -20.100 -19.964 1.00 0.00 H new ATOM 0 HA HIS A 38 9.316 -19.696 -17.164 1.00 0.00 H new ATOM 0 HB2 HIS A 38 8.160 -21.526 -18.343 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.707 -22.264 -18.710 1.00 0.00 H new ATOM 0 HD2 HIS A 38 11.135 -23.230 -16.432 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.661 -23.195 -13.997 1.00 0.00 H new ATOM 0 HE2 HIS A 38 10.077 -24.030 -14.164 1.00 0.00 H new ATOM 562 N VAL A 39 12.091 -20.747 -18.603 1.00 0.00 N ATOM 563 CA VAL A 39 13.498 -20.957 -18.404 1.00 0.00 C ATOM 564 C VAL A 39 14.090 -19.650 -17.957 1.00 0.00 C ATOM 565 O VAL A 39 14.986 -19.615 -17.116 1.00 0.00 O ATOM 566 CB VAL A 39 14.198 -21.391 -19.648 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.700 -21.321 -19.408 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.720 -22.797 -19.990 1.00 0.00 C ATOM 0 H VAL A 39 11.780 -20.819 -19.572 1.00 0.00 H new ATOM 0 HA VAL A 39 13.625 -21.749 -17.666 1.00 0.00 H new ATOM 0 HB VAL A 39 13.973 -20.744 -20.496 1.00 0.00 H new ATOM 0 HG11 VAL A 39 16.227 -21.635 -20.309 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.982 -20.297 -19.161 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.968 -21.980 -18.582 1.00 0.00 H new ATOM 0 HG21 VAL A 39 14.217 -23.140 -20.898 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.959 -23.472 -19.168 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.642 -22.786 -20.149 1.00 0.00 H new ATOM 578 N LYS A 40 13.593 -18.536 -18.525 1.00 0.00 N ATOM 579 CA LYS A 40 14.106 -17.239 -18.147 1.00 0.00 C ATOM 580 C LYS A 40 13.757 -17.048 -16.715 1.00 0.00 C ATOM 581 O LYS A 40 14.514 -16.483 -15.954 1.00 0.00 O ATOM 582 CB LYS A 40 13.501 -16.078 -18.947 1.00 0.00 C ATOM 583 CG LYS A 40 14.041 -16.011 -20.371 1.00 0.00 C ATOM 584 CD LYS A 40 12.987 -15.557 -21.374 1.00 0.00 C ATOM 585 CE LYS A 40 13.387 -14.277 -22.101 1.00 0.00 C ATOM 586 NZ LYS A 40 12.419 -13.970 -23.178 1.00 0.00 N ATOM 0 H LYS A 40 12.855 -18.522 -19.229 1.00 0.00 H new ATOM 0 HA LYS A 40 15.178 -17.226 -18.344 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.417 -16.187 -18.977 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.713 -15.139 -18.436 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.888 -15.325 -20.403 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.415 -16.993 -20.661 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.820 -16.349 -22.104 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.042 -15.397 -20.856 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.429 -13.448 -21.394 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.386 -14.388 -22.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.705 -13.096 -23.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.399 -14.754 -23.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.472 -13.844 -22.768 1.00 0.00 H new ATOM 600 N HIS A 41 12.567 -17.526 -16.331 1.00 0.00 N ATOM 601 CA HIS A 41 12.135 -17.410 -14.965 1.00 0.00 C ATOM 602 C HIS A 41 13.081 -18.216 -14.128 1.00 0.00 C ATOM 603 O HIS A 41 13.481 -17.802 -13.055 1.00 0.00 O ATOM 604 CB HIS A 41 10.739 -17.961 -14.739 1.00 0.00 C ATOM 605 CG HIS A 41 10.357 -18.041 -13.292 1.00 0.00 C ATOM 606 ND1 HIS A 41 10.525 -19.233 -12.591 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.846 -17.085 -12.479 1.00 0.00 C ATOM 608 CE1 HIS A 41 10.107 -18.952 -11.371 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.690 -17.676 -11.254 1.00 0.00 N ATOM 0 H HIS A 41 11.904 -17.989 -16.952 1.00 0.00 H new ATOM 0 HA HIS A 41 12.122 -16.352 -14.703 1.00 0.00 H new ATOM 0 HB2 HIS A 41 10.019 -17.332 -15.263 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.673 -18.956 -15.180 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.610 -16.065 -12.743 1.00 0.00 H new ATOM 0 HE1 HIS A 41 10.100 -19.664 -10.559 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.326 -17.233 -10.410 1.00 0.00 H new ATOM 617 N THR A 42 13.447 -19.404 -14.627 1.00 0.00 N ATOM 618 CA THR A 42 14.339 -20.263 -13.899 1.00 0.00 C ATOM 619 C THR A 42 15.655 -19.523 -13.700 1.00 0.00 C ATOM 620 O THR A 42 16.201 -19.505 -12.607 1.00 0.00 O ATOM 621 CB THR A 42 14.627 -21.556 -14.633 1.00 0.00 C ATOM 622 OG1 THR A 42 13.444 -22.347 -14.703 1.00 0.00 O ATOM 623 CG2 THR A 42 15.719 -22.306 -13.897 1.00 0.00 C ATOM 0 H THR A 42 13.133 -19.774 -15.524 1.00 0.00 H new ATOM 0 HA THR A 42 13.862 -20.516 -12.952 1.00 0.00 H new ATOM 0 HB THR A 42 14.958 -21.340 -15.649 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.765 -21.874 -15.227 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.934 -23.239 -14.418 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.620 -21.694 -13.862 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.389 -22.525 -12.881 1.00 0.00 H new ATOM 631 N ASP A 43 16.175 -18.899 -14.772 1.00 0.00 N ATOM 632 CA ASP A 43 17.445 -18.175 -14.661 1.00 0.00 C ATOM 633 C ASP A 43 17.208 -16.917 -13.837 1.00 0.00 C ATOM 634 O ASP A 43 18.083 -16.469 -13.103 1.00 0.00 O ATOM 635 CB ASP A 43 18.013 -17.741 -16.021 1.00 0.00 C ATOM 636 CG ASP A 43 18.529 -18.924 -16.829 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.711 -20.017 -16.227 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.748 -18.751 -18.055 1.00 0.00 O ATOM 0 H ASP A 43 15.747 -18.882 -15.698 1.00 0.00 H new ATOM 0 HA ASP A 43 18.163 -18.852 -14.199 1.00 0.00 H new ATOM 0 HB2 ASP A 43 17.239 -17.225 -16.589 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.823 -17.028 -15.865 1.00 0.00 H new ATOM 643 N CYS A 44 16.012 -16.338 -13.963 1.00 0.00 N ATOM 644 CA CYS A 44 15.691 -15.115 -13.225 1.00 0.00 C ATOM 645 C CYS A 44 15.664 -15.469 -11.787 1.00 0.00 C ATOM 646 O CYS A 44 16.097 -14.706 -10.936 1.00 0.00 O ATOM 647 CB CYS A 44 14.301 -14.526 -13.592 1.00 0.00 C ATOM 648 SG CYS A 44 14.053 -12.862 -12.875 1.00 0.00 S ATOM 0 H CYS A 44 15.262 -16.689 -14.558 1.00 0.00 H new ATOM 0 HA CYS A 44 16.440 -14.364 -13.474 1.00 0.00 H new ATOM 0 HB2 CYS A 44 14.205 -14.472 -14.676 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.518 -15.195 -13.236 1.00 0.00 H new ATOM 653 N VAL A 45 15.150 -16.645 -11.498 1.00 0.00 N ATOM 654 CA VAL A 45 15.051 -17.084 -10.151 1.00 0.00 C ATOM 655 C VAL A 45 16.413 -17.510 -9.696 1.00 0.00 C ATOM 656 O VAL A 45 16.803 -17.259 -8.587 1.00 0.00 O ATOM 657 CB VAL A 45 14.125 -18.255 -10.004 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.635 -19.146 -8.860 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.712 -17.718 -9.761 1.00 0.00 C ATOM 0 H VAL A 45 14.797 -17.306 -12.191 1.00 0.00 H new ATOM 0 HA VAL A 45 14.657 -16.261 -9.555 1.00 0.00 H new ATOM 0 HB VAL A 45 14.096 -18.871 -10.903 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.971 -20.002 -8.742 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.641 -19.496 -9.092 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.656 -18.572 -7.933 1.00 0.00 H new ATOM 0 HG21 VAL A 45 12.020 -18.553 -9.651 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.703 -17.116 -8.852 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.406 -17.102 -10.607 1.00 0.00 H new ATOM 669 N ASN A 46 17.144 -18.156 -10.564 1.00 0.00 N ATOM 670 CA ASN A 46 18.459 -18.633 -10.207 1.00 0.00 C ATOM 671 C ASN A 46 19.352 -17.452 -9.892 1.00 0.00 C ATOM 672 O ASN A 46 20.255 -17.555 -9.070 1.00 0.00 O ATOM 673 CB ASN A 46 19.109 -19.406 -11.324 1.00 0.00 C ATOM 674 CG ASN A 46 18.648 -20.849 -11.366 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.447 -21.479 -10.334 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.474 -21.386 -12.591 1.00 0.00 N ATOM 0 H ASN A 46 16.856 -18.365 -11.520 1.00 0.00 H new ATOM 0 HA ASN A 46 18.337 -19.291 -9.347 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.882 -18.926 -12.276 1.00 0.00 H new ATOM 0 HB3 ASN A 46 20.192 -19.376 -11.202 1.00 0.00 H new ATOM 0 HD21 ASN A 46 18.163 -22.353 -12.684 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.653 -20.825 -13.424 1.00 0.00 H new ATOM 683 N THR A 47 19.120 -16.325 -10.543 1.00 0.00 N ATOM 684 CA THR A 47 19.968 -15.169 -10.303 1.00 0.00 C ATOM 685 C THR A 47 19.340 -14.318 -9.225 1.00 0.00 C ATOM 686 O THR A 47 20.018 -13.867 -8.305 1.00 0.00 O ATOM 687 CB THR A 47 20.143 -14.302 -11.527 1.00 0.00 C ATOM 688 OG1 THR A 47 20.716 -15.063 -12.586 1.00 0.00 O ATOM 689 CG2 THR A 47 21.054 -13.123 -11.168 1.00 0.00 C ATOM 0 H THR A 47 18.373 -16.186 -11.224 1.00 0.00 H new ATOM 0 HA THR A 47 20.948 -15.549 -10.013 1.00 0.00 H new ATOM 0 HB THR A 47 19.174 -13.929 -11.858 1.00 0.00 H new ATOM 0 HG1 THR A 47 20.035 -15.655 -12.968 1.00 0.00 H new ATOM 0 HG21 THR A 47 21.189 -12.488 -12.044 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.599 -12.543 -10.366 1.00 0.00 H new ATOM 0 HG23 THR A 47 22.023 -13.499 -10.839 1.00 0.00 H new ATOM 697 N GLY A 48 18.032 -14.085 -9.326 1.00 0.00 N ATOM 698 CA GLY A 48 17.363 -13.244 -8.354 1.00 0.00 C ATOM 699 C GLY A 48 17.273 -13.974 -7.025 1.00 0.00 C ATOM 700 O GLY A 48 17.455 -13.371 -5.967 1.00 0.00 O ATOM 0 H GLY A 48 17.430 -14.462 -10.059 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.909 -12.309 -8.230 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.365 -12.986 -8.707 1.00 0.00 H new ATOM 704 N CYS A 49 16.987 -15.292 -7.054 1.00 0.00 N ATOM 705 CA CYS A 49 16.845 -16.025 -5.802 1.00 0.00 C ATOM 706 C CYS A 49 17.302 -17.452 -6.028 1.00 0.00 C ATOM 707 O CYS A 49 16.507 -18.391 -6.025 1.00 0.00 O ATOM 708 CB CYS A 49 15.387 -16.068 -5.311 1.00 0.00 C ATOM 709 SG CYS A 49 14.222 -15.909 -6.699 1.00 0.00 S ATOM 0 H CYS A 49 16.856 -15.844 -7.902 1.00 0.00 H new ATOM 0 HA CYS A 49 17.445 -15.514 -5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.205 -17.005 -4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.217 -15.263 -4.596 1.00 0.00 H new ATOM 714 N PRO A 50 18.596 -17.608 -6.217 1.00 0.00 N ATOM 715 CA PRO A 50 19.211 -18.921 -6.441 1.00 0.00 C ATOM 716 C PRO A 50 18.700 -19.965 -5.487 1.00 0.00 C ATOM 717 O PRO A 50 18.312 -21.066 -5.965 1.00 0.00 O ATOM 718 CB PRO A 50 20.728 -18.676 -6.209 1.00 0.00 C ATOM 719 CG PRO A 50 20.839 -17.211 -5.776 1.00 0.00 C ATOM 720 CD PRO A 50 19.569 -16.541 -6.247 1.00 0.00 C ATOM 721 OXT PRO A 50 18.687 -19.687 -4.255 1.00 0.00 O ATOM 0 HA PRO A 50 18.980 -19.302 -7.436 1.00 0.00 H new ATOM 0 HB2 PRO A 50 21.122 -19.344 -5.443 1.00 0.00 H new ATOM 0 HB3 PRO A 50 21.300 -18.862 -7.118 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.945 -17.131 -4.694 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.716 -16.739 -6.218 1.00 0.00 H new ATOM 0 HD2 PRO A 50 19.283 -15.718 -5.593 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.681 -16.127 -7.249 1.00 0.00 H new TER 729 PRO A 50