USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=15 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+ -174:sc= 0.4 (180deg=0.375) USER MOD Single : A 13 HIS : no HD1:sc= -0.017 X(o=-0.017,f=-0.0033) USER MOD Single : A 17 THR OG1 : rot -46:sc= 0.989 USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0375) 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 70:sc= 1.15 USER MOD Single : A 23 GLN : amide:sc= -0.31 K(o=-0.31,f=-1.8) USER MOD Single : A 24 MET CE :methyl -160:sc= -0.0785 (180deg=-0.916) USER MOD Single : A 25 SER OG : rot 48:sc= 1.09 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.291 X(o=-0.29,f=-0.29) USER MOD Single : A 32 GLN : amide:sc=-0.000913 K(o=-0.00091,f=-1.3!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-1.9) USER MOD Single : A 36 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.028) USER MOD Single : A 38 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.0057) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -3.01 K(o=-3,f=-0.82) USER MOD Single : A 42 THR OG1 : rot 64:sc= 0.149 USER MOD Single : A 46 ASN : amide:sc= -2.15! C(o=-2.2!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 74:sc= 0.17 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.014 -29.722 6.233 1.00 0.00 N ATOM 2 CA SER A 1 9.965 -28.927 6.939 1.00 0.00 C ATOM 3 C SER A 1 10.578 -27.699 7.561 1.00 0.00 C ATOM 4 O SER A 1 10.761 -27.628 8.776 1.00 0.00 O ATOM 5 CB SER A 1 9.320 -29.768 8.056 1.00 0.00 C ATOM 6 OG SER A 1 8.137 -29.130 8.529 1.00 0.00 O ATOM 0 H1 SER A 1 10.582 -30.567 5.807 1.00 0.00 H new ATOM 0 H2 SER A 1 11.446 -29.141 5.487 1.00 0.00 H new ATOM 0 H3 SER A 1 11.745 -30.013 6.913 1.00 0.00 H new ATOM 0 HA SER A 1 9.208 -28.638 6.209 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.081 -30.763 7.680 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.025 -29.898 8.877 1.00 0.00 H new ATOM 0 HG SER A 1 7.733 -29.673 9.238 1.00 0.00 H new ATOM 14 N SER A 2 10.909 -26.698 6.719 1.00 0.00 N ATOM 15 CA SER A 2 11.499 -25.489 7.233 1.00 0.00 C ATOM 16 C SER A 2 11.147 -24.391 6.275 1.00 0.00 C ATOM 17 O SER A 2 11.067 -24.607 5.067 1.00 0.00 O ATOM 18 CB SER A 2 13.037 -25.555 7.343 1.00 0.00 C ATOM 19 OG SER A 2 13.541 -24.347 7.904 1.00 0.00 O ATOM 0 H SER A 2 10.774 -26.719 5.708 1.00 0.00 H new ATOM 0 HA SER A 2 11.116 -25.326 8.240 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.329 -26.402 7.963 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.473 -25.717 6.357 1.00 0.00 H new ATOM 0 HG SER A 2 14.517 -24.400 7.971 1.00 0.00 H new ATOM 25 N THR A 3 10.928 -23.172 6.809 1.00 0.00 N ATOM 26 CA THR A 3 10.586 -22.062 5.963 1.00 0.00 C ATOM 27 C THR A 3 11.875 -21.573 5.341 1.00 0.00 C ATOM 28 O THR A 3 12.866 -21.326 6.027 1.00 0.00 O ATOM 29 CB THR A 3 9.963 -20.909 6.716 1.00 0.00 C ATOM 30 OG1 THR A 3 8.802 -21.354 7.413 1.00 0.00 O ATOM 31 CG2 THR A 3 9.587 -19.808 5.720 1.00 0.00 C ATOM 0 H THR A 3 10.985 -22.956 7.804 1.00 0.00 H new ATOM 0 HA THR A 3 9.852 -22.401 5.232 1.00 0.00 H new ATOM 0 HB THR A 3 10.676 -20.517 7.442 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.405 -20.602 7.900 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.137 -18.972 6.255 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.482 -19.466 5.200 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.874 -20.201 4.995 1.00 0.00 H new ATOM 39 N PRO A 4 11.855 -21.434 4.024 1.00 0.00 N ATOM 40 CA PRO A 4 13.026 -20.971 3.263 1.00 0.00 C ATOM 41 C PRO A 4 13.435 -19.579 3.631 1.00 0.00 C ATOM 42 O PRO A 4 14.537 -19.355 4.128 1.00 0.00 O ATOM 43 CB PRO A 4 12.564 -21.026 1.791 1.00 0.00 C ATOM 44 CG PRO A 4 11.051 -21.033 1.858 1.00 0.00 C ATOM 45 CD PRO A 4 10.699 -21.714 3.162 1.00 0.00 C ATOM 0 HA PRO A 4 13.901 -21.588 3.466 1.00 0.00 H new ATOM 0 HB2 PRO A 4 12.931 -20.167 1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.942 -21.918 1.291 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.654 -20.018 1.827 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.625 -21.568 1.010 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.777 -21.315 3.586 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.550 -22.785 3.027 1.00 0.00 H new ATOM 53 N ASP A 5 12.544 -18.607 3.388 1.00 0.00 N ATOM 54 CA ASP A 5 12.858 -17.253 3.707 1.00 0.00 C ATOM 55 C ASP A 5 11.555 -16.493 3.762 1.00 0.00 C ATOM 56 O ASP A 5 10.582 -16.944 4.359 1.00 0.00 O ATOM 57 CB ASP A 5 13.762 -16.590 2.668 1.00 0.00 C ATOM 58 CG ASP A 5 14.482 -15.372 3.226 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.271 -15.540 4.189 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.248 -14.253 2.691 1.00 0.00 O ATOM 0 H ASP A 5 11.622 -18.753 2.978 1.00 0.00 H new ATOM 0 HA ASP A 5 13.396 -17.240 4.655 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.496 -17.313 2.314 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.165 -16.293 1.806 1.00 0.00 H new ATOM 65 N GLY A 6 11.527 -15.314 3.124 1.00 0.00 N ATOM 66 CA GLY A 6 10.324 -14.512 3.128 1.00 0.00 C ATOM 67 C GLY A 6 10.514 -13.416 2.116 1.00 0.00 C ATOM 68 O GLY A 6 9.557 -12.948 1.511 1.00 0.00 O ATOM 0 H GLY A 6 12.313 -14.912 2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.455 -15.121 2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.144 -14.094 4.118 1.00 0.00 H new ATOM 72 N THR A 7 11.780 -12.978 1.920 1.00 0.00 N ATOM 73 CA THR A 7 12.050 -11.926 0.954 1.00 0.00 C ATOM 74 C THR A 7 12.544 -12.605 -0.277 1.00 0.00 C ATOM 75 O THR A 7 12.301 -12.164 -1.394 1.00 0.00 O ATOM 76 CB THR A 7 13.109 -10.947 1.411 1.00 0.00 C ATOM 77 OG1 THR A 7 12.622 -10.183 2.511 1.00 0.00 O ATOM 78 CG2 THR A 7 13.466 -10.024 0.241 1.00 0.00 C ATOM 0 H THR A 7 12.600 -13.335 2.411 1.00 0.00 H new ATOM 0 HA THR A 7 11.136 -11.351 0.802 1.00 0.00 H new ATOM 0 HB THR A 7 13.999 -11.487 1.734 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.313 -9.553 2.803 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.229 -9.313 0.558 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.847 -10.619 -0.589 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.576 -9.482 -0.080 1.00 0.00 H new ATOM 86 N TRP A 8 13.259 -13.705 -0.078 1.00 0.00 N ATOM 87 CA TRP A 8 13.785 -14.455 -1.174 1.00 0.00 C ATOM 88 C TRP A 8 12.604 -14.963 -2.002 1.00 0.00 C ATOM 89 O TRP A 8 12.672 -15.027 -3.223 1.00 0.00 O ATOM 90 CB TRP A 8 14.607 -15.665 -0.694 1.00 0.00 C ATOM 91 CG TRP A 8 14.369 -16.914 -1.492 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.092 -17.410 -2.528 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.278 -17.840 -1.284 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.536 -18.562 -2.976 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.417 -18.840 -2.220 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.248 -17.862 -0.396 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.537 -19.873 -2.290 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.351 -18.902 -0.458 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.495 -19.900 -1.397 1.00 0.00 C ATOM 0 H TRP A 8 13.480 -14.086 0.842 1.00 0.00 H new ATOM 0 HA TRP A 8 14.443 -13.811 -1.757 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.667 -15.413 -0.738 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.370 -15.862 0.351 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.981 -16.953 -2.936 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.888 -19.130 -3.746 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.137 -17.080 0.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.654 -20.652 -3.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.525 -18.937 0.237 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.782 -20.710 -1.431 1.00 0.00 H new ATOM 110 N VAL A 9 11.505 -15.330 -1.323 1.00 0.00 N ATOM 111 CA VAL A 9 10.340 -15.838 -2.029 1.00 0.00 C ATOM 112 C VAL A 9 9.702 -14.693 -2.780 1.00 0.00 C ATOM 113 O VAL A 9 9.026 -14.901 -3.784 1.00 0.00 O ATOM 114 CB VAL A 9 9.310 -16.425 -1.118 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.753 -15.309 -0.228 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.242 -17.082 -1.975 1.00 0.00 C ATOM 0 H VAL A 9 11.408 -15.283 -0.309 1.00 0.00 H new ATOM 0 HA VAL A 9 10.684 -16.631 -2.693 1.00 0.00 H new ATOM 0 HB VAL A 9 9.729 -17.188 -0.461 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.999 -15.721 0.443 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.562 -14.873 0.358 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.301 -14.538 -0.852 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.477 -17.519 -1.332 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.786 -16.335 -2.625 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.695 -17.865 -2.584 1.00 0.00 H new ATOM 126 N LYS A 10 9.906 -13.456 -2.304 1.00 0.00 N ATOM 127 CA LYS A 10 9.318 -12.318 -2.985 1.00 0.00 C ATOM 128 C LYS A 10 9.937 -12.256 -4.355 1.00 0.00 C ATOM 129 O LYS A 10 9.359 -11.711 -5.282 1.00 0.00 O ATOM 130 CB LYS A 10 9.576 -10.969 -2.283 1.00 0.00 C ATOM 131 CG LYS A 10 8.802 -10.830 -0.971 1.00 0.00 C ATOM 132 CD LYS A 10 9.052 -9.482 -0.284 1.00 0.00 C ATOM 133 CE LYS A 10 8.204 -9.298 0.978 1.00 0.00 C ATOM 134 NZ LYS A 10 8.588 -10.288 2.009 1.00 0.00 N ATOM 0 H LYS A 10 10.457 -13.232 -1.476 1.00 0.00 H new ATOM 0 HA LYS A 10 8.238 -12.462 -3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.643 -10.866 -2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.297 -10.156 -2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.736 -10.942 -1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.088 -11.637 -0.296 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.107 -9.402 -0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.834 -8.676 -0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.336 -8.289 1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.148 -9.410 0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.938 -10.217 2.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.537 -11.246 1.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.559 -10.098 2.328 1.00 0.00 H new ATOM 148 N CYS A 11 11.151 -12.827 -4.494 1.00 0.00 N ATOM 149 CA CYS A 11 11.818 -12.826 -5.772 1.00 0.00 C ATOM 150 C CYS A 11 11.130 -13.853 -6.616 1.00 0.00 C ATOM 151 O CYS A 11 10.884 -13.640 -7.801 1.00 0.00 O ATOM 152 CB CYS A 11 13.312 -13.208 -5.678 1.00 0.00 C ATOM 153 SG CYS A 11 13.889 -14.039 -7.187 1.00 0.00 S ATOM 0 H CYS A 11 11.666 -13.282 -3.740 1.00 0.00 H new ATOM 0 HA CYS A 11 11.770 -11.819 -6.186 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.907 -12.311 -5.506 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.467 -13.862 -4.820 1.00 0.00 H new ATOM 158 N ARG A 12 10.812 -15.006 -6.004 1.00 0.00 N ATOM 159 CA ARG A 12 10.153 -16.054 -6.716 1.00 0.00 C ATOM 160 C ARG A 12 8.887 -15.489 -7.270 1.00 0.00 C ATOM 161 O ARG A 12 8.545 -15.710 -8.422 1.00 0.00 O ATOM 162 CB ARG A 12 9.769 -17.219 -5.812 1.00 0.00 C ATOM 163 CG ARG A 12 10.968 -17.900 -5.201 1.00 0.00 C ATOM 164 CD ARG A 12 11.559 -18.959 -6.113 1.00 0.00 C ATOM 165 NE ARG A 12 12.643 -19.648 -5.379 1.00 0.00 N ATOM 166 CZ ARG A 12 13.071 -20.886 -5.783 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.486 -21.495 -6.854 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.079 -21.512 -5.110 1.00 0.00 N ATOM 0 H ARG A 12 11.009 -15.212 -5.025 1.00 0.00 H new ATOM 0 HA ARG A 12 10.833 -16.424 -7.483 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.117 -16.857 -5.017 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.197 -17.947 -6.387 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.730 -17.154 -4.974 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.679 -18.359 -4.255 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.792 -19.672 -6.415 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.947 -18.503 -7.024 1.00 0.00 H new ATOM 0 HE ARG A 12 13.073 -19.200 -4.570 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.729 -21.029 -7.355 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.805 -22.416 -7.154 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.514 -21.059 -4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.398 -22.433 -5.410 1.00 0.00 H new ATOM 182 N HIS A 13 8.175 -14.741 -6.439 1.00 0.00 N ATOM 183 CA HIS A 13 6.918 -14.152 -6.862 1.00 0.00 C ATOM 184 C HIS A 13 7.216 -13.032 -7.849 1.00 0.00 C ATOM 185 O HIS A 13 6.498 -12.847 -8.825 1.00 0.00 O ATOM 186 CB HIS A 13 6.120 -13.554 -5.697 1.00 0.00 C ATOM 187 CG HIS A 13 4.973 -12.698 -6.134 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.815 -13.286 -6.642 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.851 -11.344 -6.125 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.030 -12.260 -6.924 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.606 -11.075 -6.630 1.00 0.00 N ATOM 0 H HIS A 13 8.445 -14.531 -5.478 1.00 0.00 H new ATOM 0 HA HIS A 13 6.320 -14.947 -7.307 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.741 -14.364 -5.073 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.790 -12.960 -5.076 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.585 -10.627 -5.789 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.039 -12.359 -7.343 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.192 -10.152 -6.760 1.00 0.00 H new ATOM 199 N ASP A 14 8.283 -12.269 -7.592 1.00 0.00 N ATOM 200 CA ASP A 14 8.626 -11.155 -8.477 1.00 0.00 C ATOM 201 C ASP A 14 8.860 -11.694 -9.877 1.00 0.00 C ATOM 202 O ASP A 14 8.273 -11.219 -10.832 1.00 0.00 O ATOM 203 CB ASP A 14 9.905 -10.414 -8.044 1.00 0.00 C ATOM 204 CG ASP A 14 10.063 -9.079 -8.759 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.153 -8.219 -8.612 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.094 -8.900 -9.457 1.00 0.00 O ATOM 0 H ASP A 14 8.910 -12.398 -6.798 1.00 0.00 H new ATOM 0 HA ASP A 14 7.795 -10.451 -8.437 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.880 -10.247 -6.967 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.773 -11.040 -8.250 1.00 0.00 H new ATOM 211 N CYS A 15 9.729 -12.710 -10.009 1.00 0.00 N ATOM 212 CA CYS A 15 10.012 -13.253 -11.331 1.00 0.00 C ATOM 213 C CYS A 15 8.801 -13.991 -11.787 1.00 0.00 C ATOM 214 O CYS A 15 8.563 -14.122 -12.974 1.00 0.00 O ATOM 215 CB CYS A 15 11.207 -14.241 -11.356 1.00 0.00 C ATOM 216 SG CYS A 15 12.788 -13.392 -11.018 1.00 0.00 S ATOM 0 H CYS A 15 10.229 -13.154 -9.239 1.00 0.00 H new ATOM 0 HA CYS A 15 10.273 -12.415 -11.977 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.048 -15.024 -10.615 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.256 -14.729 -12.329 1.00 0.00 H new ATOM 221 N PHE A 16 8.011 -14.496 -10.840 1.00 0.00 N ATOM 222 CA PHE A 16 6.827 -15.232 -11.202 1.00 0.00 C ATOM 223 C PHE A 16 5.919 -14.310 -11.958 1.00 0.00 C ATOM 224 O PHE A 16 5.422 -14.653 -13.011 1.00 0.00 O ATOM 225 CB PHE A 16 6.063 -15.750 -10.011 1.00 0.00 C ATOM 226 CG PHE A 16 4.872 -16.533 -10.375 1.00 0.00 C ATOM 227 CD1 PHE A 16 4.992 -17.671 -11.141 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.625 -16.142 -9.949 1.00 0.00 C ATOM 229 CE1 PHE A 16 3.884 -18.404 -11.471 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.517 -16.878 -10.283 1.00 0.00 C ATOM 231 CZ PHE A 16 2.647 -18.008 -11.040 1.00 0.00 C ATOM 0 H PHE A 16 8.175 -14.405 -9.837 1.00 0.00 H new ATOM 0 HA PHE A 16 7.146 -16.091 -11.792 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.725 -16.370 -9.406 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.759 -14.908 -9.390 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.966 -17.987 -11.484 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.517 -15.251 -9.348 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.986 -19.296 -12.072 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.540 -16.564 -9.947 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.774 -18.589 -11.298 1.00 0.00 H new ATOM 241 N THR A 17 5.689 -13.111 -11.416 1.00 0.00 N ATOM 242 CA THR A 17 4.805 -12.169 -12.087 1.00 0.00 C ATOM 243 C THR A 17 5.419 -11.827 -13.416 1.00 0.00 C ATOM 244 O THR A 17 4.720 -11.670 -14.409 1.00 0.00 O ATOM 245 CB THR A 17 4.603 -10.889 -11.321 1.00 0.00 C ATOM 246 OG1 THR A 17 5.854 -10.250 -11.079 1.00 0.00 O ATOM 247 CG2 THR A 17 3.915 -11.219 -9.999 1.00 0.00 C ATOM 0 H THR A 17 6.092 -12.781 -10.539 1.00 0.00 H new ATOM 0 HA THR A 17 3.829 -12.646 -12.182 1.00 0.00 H new ATOM 0 HB THR A 17 3.984 -10.206 -11.903 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.504 -10.912 -10.762 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.761 -10.302 -9.430 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.952 -11.689 -10.198 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.540 -11.902 -9.424 1.00 0.00 H new ATOM 255 N LYS A 18 6.755 -11.699 -13.452 1.00 0.00 N ATOM 256 CA LYS A 18 7.426 -11.377 -14.702 1.00 0.00 C ATOM 257 C LYS A 18 7.217 -12.538 -15.636 1.00 0.00 C ATOM 258 O LYS A 18 7.147 -12.371 -16.852 1.00 0.00 O ATOM 259 CB LYS A 18 8.944 -11.170 -14.549 1.00 0.00 C ATOM 260 CG LYS A 18 9.301 -9.757 -14.093 1.00 0.00 C ATOM 261 CD LYS A 18 8.241 -9.153 -13.180 1.00 0.00 C ATOM 262 CE LYS A 18 8.784 -8.020 -12.325 1.00 0.00 C ATOM 263 NZ LYS A 18 9.265 -6.911 -13.178 1.00 0.00 N ATOM 0 H LYS A 18 7.371 -11.812 -12.647 1.00 0.00 H new ATOM 0 HA LYS A 18 7.005 -10.441 -15.070 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.334 -11.890 -13.829 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.433 -11.375 -15.502 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.257 -9.778 -13.570 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.430 -9.118 -14.967 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.414 -8.782 -13.785 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.838 -9.932 -12.532 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.006 -7.658 -11.653 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.599 -8.386 -11.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.522 -6.100 -12.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.099 -7.223 -13.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.513 -6.630 -13.839 1.00 0.00 H new ATOM 277 N TYR A 19 7.113 -13.745 -15.067 1.00 0.00 N ATOM 278 CA TYR A 19 6.928 -14.917 -15.870 1.00 0.00 C ATOM 279 C TYR A 19 5.510 -14.923 -16.362 1.00 0.00 C ATOM 280 O TYR A 19 5.255 -15.130 -17.540 1.00 0.00 O ATOM 281 CB TYR A 19 7.162 -16.199 -15.096 1.00 0.00 C ATOM 282 CG TYR A 19 6.438 -17.359 -15.644 1.00 0.00 C ATOM 283 CD1 TYR A 19 6.867 -17.970 -16.801 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.321 -17.836 -15.010 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.187 -19.044 -17.309 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.641 -18.908 -15.517 1.00 0.00 C ATOM 287 CZ TYR A 19 5.073 -19.515 -16.667 1.00 0.00 C ATOM 288 OH TYR A 19 4.372 -20.622 -17.188 1.00 0.00 O ATOM 0 H TYR A 19 7.156 -13.915 -14.062 1.00 0.00 H new ATOM 0 HA TYR A 19 7.652 -14.882 -16.684 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.230 -16.419 -15.087 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.859 -16.049 -14.060 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.745 -17.600 -17.310 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.975 -17.362 -14.103 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.529 -19.520 -18.216 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.762 -19.277 -15.010 1.00 0.00 H new ATOM 0 HH TYR A 19 3.607 -20.826 -16.610 1.00 0.00 H new ATOM 298 N LYS A 20 4.559 -14.709 -15.449 1.00 0.00 N ATOM 299 CA LYS A 20 3.168 -14.699 -15.829 1.00 0.00 C ATOM 300 C LYS A 20 3.001 -13.639 -16.864 1.00 0.00 C ATOM 301 O LYS A 20 2.224 -13.784 -17.801 1.00 0.00 O ATOM 302 CB LYS A 20 2.243 -14.370 -14.670 1.00 0.00 C ATOM 303 CG LYS A 20 2.387 -15.354 -13.533 1.00 0.00 C ATOM 304 CD LYS A 20 1.910 -16.762 -13.907 1.00 0.00 C ATOM 305 CE LYS A 20 0.478 -17.034 -13.456 1.00 0.00 C ATOM 306 NZ LYS A 20 0.080 -18.413 -13.814 1.00 0.00 N ATOM 0 H LYS A 20 4.735 -14.544 -14.458 1.00 0.00 H new ATOM 0 HA LYS A 20 2.905 -15.694 -16.188 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.459 -13.365 -14.309 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.211 -14.369 -15.019 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.432 -15.398 -13.226 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.817 -14.998 -12.675 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.977 -16.890 -14.987 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.575 -17.499 -13.457 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.396 -16.893 -12.378 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.200 -16.320 -13.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.897 -18.585 -13.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.140 -18.535 -14.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.717 -19.090 -13.348 1.00 0.00 H new ATOM 320 N SER A 21 3.736 -12.542 -16.704 1.00 0.00 N ATOM 321 CA SER A 21 3.650 -11.453 -17.666 1.00 0.00 C ATOM 322 C SER A 21 4.154 -11.984 -18.988 1.00 0.00 C ATOM 323 O SER A 21 3.669 -11.605 -20.047 1.00 0.00 O ATOM 324 CB SER A 21 4.506 -10.230 -17.289 1.00 0.00 C ATOM 325 OG SER A 21 4.007 -9.631 -16.100 1.00 0.00 O ATOM 0 H SER A 21 4.385 -12.386 -15.933 1.00 0.00 H new ATOM 0 HA SER A 21 2.613 -11.119 -17.700 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.543 -10.533 -17.145 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.496 -9.505 -18.103 1.00 0.00 H new ATOM 0 HG SER A 21 4.183 -10.221 -15.338 1.00 0.00 H new ATOM 331 N CYS A 22 5.157 -12.884 -18.928 1.00 0.00 N ATOM 332 CA CYS A 22 5.716 -13.451 -20.143 1.00 0.00 C ATOM 333 C CYS A 22 4.673 -14.364 -20.746 1.00 0.00 C ATOM 334 O CYS A 22 4.527 -14.441 -21.961 1.00 0.00 O ATOM 335 CB CYS A 22 6.983 -14.290 -19.882 1.00 0.00 C ATOM 336 SG CYS A 22 7.914 -14.605 -21.417 1.00 0.00 S ATOM 0 H CYS A 22 5.580 -13.220 -18.063 1.00 0.00 H new ATOM 0 HA CYS A 22 5.991 -12.628 -20.802 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.623 -13.770 -19.169 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.703 -15.239 -19.426 1.00 0.00 H new ATOM 341 N GLN A 23 3.934 -15.076 -19.886 1.00 0.00 N ATOM 342 CA GLN A 23 2.914 -15.988 -20.372 1.00 0.00 C ATOM 343 C GLN A 23 1.807 -15.163 -20.991 1.00 0.00 C ATOM 344 O GLN A 23 1.071 -15.641 -21.851 1.00 0.00 O ATOM 345 CB GLN A 23 2.291 -16.855 -19.257 1.00 0.00 C ATOM 346 CG GLN A 23 3.272 -17.893 -18.703 1.00 0.00 C ATOM 347 CD GLN A 23 3.584 -18.890 -19.806 1.00 0.00 C ATOM 348 OE1 GLN A 23 4.679 -18.897 -20.358 1.00 0.00 O ATOM 349 NE2 GLN A 23 2.596 -19.757 -20.136 1.00 0.00 N ATOM 0 H GLN A 23 4.026 -15.034 -18.871 1.00 0.00 H new ATOM 0 HA GLN A 23 3.390 -16.661 -21.085 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.953 -16.210 -18.446 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.410 -17.365 -19.647 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.186 -17.407 -18.361 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.840 -18.402 -17.842 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.699 -19.717 -19.651 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.749 -20.450 -20.869 1.00 0.00 H new ATOM 358 N MET A 24 1.675 -13.892 -20.552 1.00 0.00 N ATOM 359 CA MET A 24 0.635 -13.050 -21.089 1.00 0.00 C ATOM 360 C MET A 24 1.213 -12.280 -22.222 1.00 0.00 C ATOM 361 O MET A 24 0.518 -11.518 -22.894 1.00 0.00 O ATOM 362 CB MET A 24 0.093 -12.067 -20.088 1.00 0.00 C ATOM 363 CG MET A 24 -0.756 -12.745 -19.036 1.00 0.00 C ATOM 364 SD MET A 24 -1.711 -11.576 -18.043 1.00 0.00 S ATOM 365 CE MET A 24 -0.261 -10.847 -17.259 1.00 0.00 C ATOM 0 H MET A 24 2.268 -13.455 -19.846 1.00 0.00 H new ATOM 0 HA MET A 24 -0.189 -13.696 -21.392 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.920 -11.546 -19.606 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.502 -11.313 -20.604 1.00 0.00 H new ATOM 0 HG2 MET A 24 -1.438 -13.444 -19.521 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.113 -13.331 -18.380 1.00 0.00 H new ATOM 0 HE1 MET A 24 -0.560 -10.340 -16.342 1.00 0.00 H new ATOM 0 HE2 MET A 24 0.458 -11.632 -17.022 1.00 0.00 H new ATOM 0 HE3 MET A 24 0.197 -10.128 -17.938 1.00 0.00 H new ATOM 375 N SER A 25 2.501 -12.461 -22.460 1.00 0.00 N ATOM 376 CA SER A 25 3.145 -11.752 -23.542 1.00 0.00 C ATOM 377 C SER A 25 2.796 -12.462 -24.813 1.00 0.00 C ATOM 378 O SER A 25 2.351 -13.609 -24.803 1.00 0.00 O ATOM 379 CB SER A 25 4.679 -11.709 -23.431 1.00 0.00 C ATOM 380 OG SER A 25 5.068 -10.930 -22.309 1.00 0.00 O ATOM 0 H SER A 25 3.109 -13.083 -21.927 1.00 0.00 H new ATOM 0 HA SER A 25 2.795 -10.720 -23.511 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.072 -12.721 -23.334 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.105 -11.287 -24.341 1.00 0.00 H new ATOM 0 HG SER A 25 4.545 -11.201 -21.526 1.00 0.00 H new ATOM 386 N ASP A 26 3.005 -11.776 -25.946 1.00 0.00 N ATOM 387 CA ASP A 26 2.700 -12.363 -27.227 1.00 0.00 C ATOM 388 C ASP A 26 3.937 -13.065 -27.692 1.00 0.00 C ATOM 389 O ASP A 26 4.053 -13.436 -28.857 1.00 0.00 O ATOM 390 CB ASP A 26 2.329 -11.333 -28.283 1.00 0.00 C ATOM 391 CG ASP A 26 0.967 -10.705 -28.019 1.00 0.00 C ATOM 392 OD1 ASP A 26 0.202 -11.273 -27.196 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.675 -9.648 -28.638 1.00 0.00 O ATOM 0 H ASP A 26 3.379 -10.828 -25.986 1.00 0.00 H new ATOM 0 HA ASP A 26 1.844 -13.026 -27.101 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.089 -10.552 -28.309 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.325 -11.807 -29.265 1.00 0.00 H new ATOM 398 N SER A 27 4.889 -13.259 -26.777 1.00 0.00 N ATOM 399 CA SER A 27 6.120 -13.920 -27.139 1.00 0.00 C ATOM 400 C SER A 27 5.859 -15.383 -27.086 1.00 0.00 C ATOM 401 O SER A 27 6.695 -16.189 -27.478 1.00 0.00 O ATOM 402 CB SER A 27 7.286 -13.612 -26.185 1.00 0.00 C ATOM 403 OG SER A 27 7.593 -12.224 -26.223 1.00 0.00 O ATOM 0 H SER A 27 4.824 -12.970 -25.801 1.00 0.00 H new ATOM 0 HA SER A 27 6.414 -13.565 -28.127 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.023 -13.907 -25.169 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.162 -14.194 -26.469 1.00 0.00 H new ATOM 0 HG SER A 27 8.335 -12.036 -25.611 1.00 0.00 H new ATOM 409 N CYS A 28 4.673 -15.758 -26.593 1.00 0.00 N ATOM 410 CA CYS A 28 4.334 -17.148 -26.509 1.00 0.00 C ATOM 411 C CYS A 28 3.747 -17.533 -27.837 1.00 0.00 C ATOM 412 O CYS A 28 2.531 -17.636 -27.987 1.00 0.00 O ATOM 413 CB CYS A 28 3.299 -17.452 -25.421 1.00 0.00 C ATOM 414 SG CYS A 28 3.029 -19.244 -25.244 1.00 0.00 S ATOM 0 H CYS A 28 3.955 -15.116 -26.256 1.00 0.00 H new ATOM 0 HA CYS A 28 5.235 -17.707 -26.257 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.635 -17.037 -24.471 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.356 -16.963 -25.666 1.00 0.00 H new ATOM 419 N HIS A 29 4.623 -17.751 -28.839 1.00 0.00 N ATOM 420 CA HIS A 29 4.148 -18.122 -30.154 1.00 0.00 C ATOM 421 C HIS A 29 4.025 -19.617 -30.179 1.00 0.00 C ATOM 422 O HIS A 29 3.217 -20.172 -30.919 1.00 0.00 O ATOM 423 CB HIS A 29 5.104 -17.715 -31.284 1.00 0.00 C ATOM 424 CG HIS A 29 5.665 -16.342 -31.119 1.00 0.00 C ATOM 425 ND1 HIS A 29 5.054 -15.256 -31.743 1.00 0.00 N ATOM 426 CD2 HIS A 29 6.750 -15.933 -30.414 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.798 -14.221 -31.390 1.00 0.00 C ATOM 428 NE2 HIS A 29 6.827 -14.577 -30.594 1.00 0.00 N ATOM 0 H HIS A 29 5.636 -17.675 -28.751 1.00 0.00 H new ATOM 0 HA HIS A 29 3.203 -17.606 -30.324 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.924 -18.431 -31.332 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.575 -17.772 -32.235 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.417 -16.550 -29.830 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.604 -13.206 -31.704 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.531 -13.953 -30.200 1.00 0.00 H new ATOM 436 N ASP A 30 4.844 -20.306 -29.354 1.00 0.00 N ATOM 437 CA ASP A 30 4.791 -21.738 -29.325 1.00 0.00 C ATOM 438 C ASP A 30 4.906 -22.157 -27.889 1.00 0.00 C ATOM 439 O ASP A 30 5.128 -21.336 -27.001 1.00 0.00 O ATOM 440 CB ASP A 30 5.939 -22.408 -30.115 1.00 0.00 C ATOM 441 CG ASP A 30 5.477 -23.659 -30.847 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.578 -24.360 -30.310 1.00 0.00 O ATOM 443 OD2 ASP A 30 6.016 -23.931 -31.950 1.00 0.00 O ATOM 0 H ASP A 30 5.525 -19.883 -28.723 1.00 0.00 H new ATOM 0 HA ASP A 30 3.856 -22.051 -29.790 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.346 -21.697 -30.834 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.747 -22.667 -29.430 1.00 0.00 H new ATOM 448 N GLU A 31 4.751 -23.469 -27.639 1.00 0.00 N ATOM 449 CA GLU A 31 4.839 -23.975 -26.285 1.00 0.00 C ATOM 450 C GLU A 31 6.259 -23.789 -25.824 1.00 0.00 C ATOM 451 O GLU A 31 6.506 -23.469 -24.674 1.00 0.00 O ATOM 452 CB GLU A 31 4.496 -25.471 -26.170 1.00 0.00 C ATOM 453 CG GLU A 31 3.006 -25.753 -26.422 1.00 0.00 C ATOM 454 CD GLU A 31 2.786 -27.260 -26.370 1.00 0.00 C ATOM 455 OE1 GLU A 31 3.801 -28.006 -26.336 1.00 0.00 O ATOM 456 OE2 GLU A 31 1.600 -27.683 -26.362 1.00 0.00 O ATOM 0 H GLU A 31 4.568 -24.176 -28.351 1.00 0.00 H new ATOM 0 HA GLU A 31 4.116 -23.429 -25.679 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.095 -26.034 -26.885 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.767 -25.828 -25.176 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.393 -25.254 -25.671 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.704 -25.359 -27.392 1.00 0.00 H new ATOM 463 N GLN A 32 7.225 -24.000 -26.741 1.00 0.00 N ATOM 464 CA GLN A 32 8.619 -23.845 -26.388 1.00 0.00 C ATOM 465 C GLN A 32 8.840 -22.407 -26.017 1.00 0.00 C ATOM 466 O GLN A 32 9.557 -22.104 -25.075 1.00 0.00 O ATOM 467 CB GLN A 32 9.561 -24.177 -27.535 1.00 0.00 C ATOM 468 CG GLN A 32 11.031 -24.116 -27.123 1.00 0.00 C ATOM 469 CD GLN A 32 11.879 -24.564 -28.304 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.359 -24.933 -29.352 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.224 -24.531 -28.131 1.00 0.00 N ATOM 0 H GLN A 32 7.054 -24.272 -27.709 1.00 0.00 H new ATOM 0 HA GLN A 32 8.834 -24.533 -25.570 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.334 -25.175 -27.910 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.388 -23.481 -28.356 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.300 -23.102 -26.826 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.211 -24.759 -26.261 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.616 -24.217 -27.243 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.843 -24.820 -28.889 1.00 0.00 H new ATOM 480 N SER A 33 8.221 -21.492 -26.773 1.00 0.00 N ATOM 481 CA SER A 33 8.382 -20.076 -26.487 1.00 0.00 C ATOM 482 C SER A 33 7.836 -19.824 -25.099 1.00 0.00 C ATOM 483 O SER A 33 8.416 -19.075 -24.319 1.00 0.00 O ATOM 484 CB SER A 33 7.624 -19.168 -27.462 1.00 0.00 C ATOM 485 OG SER A 33 8.125 -19.341 -28.781 1.00 0.00 O ATOM 0 H SER A 33 7.619 -21.707 -27.568 1.00 0.00 H new ATOM 0 HA SER A 33 9.442 -19.840 -26.580 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.560 -19.401 -27.436 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.730 -18.127 -27.158 1.00 0.00 H new ATOM 0 HG SER A 33 7.633 -18.758 -29.397 1.00 0.00 H new ATOM 491 N CYS A 34 6.689 -20.460 -24.771 1.00 0.00 N ATOM 492 CA CYS A 34 6.101 -20.271 -23.451 1.00 0.00 C ATOM 493 C CYS A 34 7.013 -20.947 -22.450 1.00 0.00 C ATOM 494 O CYS A 34 7.150 -20.498 -21.319 1.00 0.00 O ATOM 495 CB CYS A 34 4.690 -20.892 -23.308 1.00 0.00 C ATOM 496 SG CYS A 34 3.399 -19.609 -23.294 1.00 0.00 S ATOM 0 H CYS A 34 6.175 -21.087 -25.389 1.00 0.00 H new ATOM 0 HA CYS A 34 5.997 -19.199 -23.284 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.510 -21.583 -24.131 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.638 -21.473 -22.387 1.00 0.00 H new ATOM 501 N HIS A 35 7.649 -22.058 -22.867 1.00 0.00 N ATOM 502 CA HIS A 35 8.543 -22.768 -21.972 1.00 0.00 C ATOM 503 C HIS A 35 9.705 -21.862 -21.682 1.00 0.00 C ATOM 504 O HIS A 35 10.218 -21.837 -20.580 1.00 0.00 O ATOM 505 CB HIS A 35 9.096 -24.063 -22.568 1.00 0.00 C ATOM 506 CG HIS A 35 10.104 -24.735 -21.692 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.723 -25.259 -20.459 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.430 -24.940 -21.902 1.00 0.00 C ATOM 509 CE1 HIS A 35 10.839 -25.765 -19.963 1.00 0.00 C ATOM 510 NE2 HIS A 35 11.890 -25.599 -20.792 1.00 0.00 N ATOM 0 H HIS A 35 7.556 -22.465 -23.798 1.00 0.00 H new ATOM 0 HA HIS A 35 7.975 -23.037 -21.082 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.271 -24.750 -22.754 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.552 -23.844 -23.533 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.005 -24.644 -22.767 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.902 -26.256 -19.003 1.00 0.00 H new ATOM 0 HE2 HIS A 35 12.848 -25.906 -20.624 1.00 0.00 H new ATOM 518 N GLN A 36 10.141 -21.098 -22.701 1.00 0.00 N ATOM 519 CA GLN A 36 11.264 -20.196 -22.519 1.00 0.00 C ATOM 520 C GLN A 36 10.899 -19.222 -21.446 1.00 0.00 C ATOM 521 O GLN A 36 11.731 -18.820 -20.662 1.00 0.00 O ATOM 522 CB GLN A 36 11.601 -19.397 -23.772 1.00 0.00 C ATOM 523 CG GLN A 36 12.221 -20.259 -24.862 1.00 0.00 C ATOM 524 CD GLN A 36 13.692 -20.441 -24.543 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.518 -19.595 -24.866 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.033 -21.573 -23.889 1.00 0.00 N ATOM 0 H GLN A 36 9.734 -21.095 -23.636 1.00 0.00 H new ATOM 0 HA GLN A 36 12.134 -20.802 -22.268 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.695 -18.928 -24.155 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.290 -18.593 -23.512 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.721 -21.226 -24.913 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.099 -19.786 -25.836 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.315 -22.253 -23.638 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.008 -21.748 -23.646 1.00 0.00 H new ATOM 535 N CYS A 37 9.628 -18.822 -21.407 1.00 0.00 N ATOM 536 CA CYS A 37 9.189 -17.870 -20.396 1.00 0.00 C ATOM 537 C CYS A 37 9.394 -18.509 -19.059 1.00 0.00 C ATOM 538 O CYS A 37 9.820 -17.866 -18.104 1.00 0.00 O ATOM 539 CB CYS A 37 7.704 -17.512 -20.509 1.00 0.00 C ATOM 540 SG CYS A 37 7.368 -16.478 -21.973 1.00 0.00 S ATOM 0 H CYS A 37 8.901 -19.136 -22.050 1.00 0.00 H new ATOM 0 HA CYS A 37 9.763 -16.954 -20.532 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.113 -18.426 -20.566 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.388 -16.983 -19.610 1.00 0.00 H new ATOM 545 N HIS A 38 9.091 -19.796 -18.978 1.00 0.00 N ATOM 546 CA HIS A 38 9.233 -20.511 -17.729 1.00 0.00 C ATOM 547 C HIS A 38 10.696 -20.681 -17.464 1.00 0.00 C ATOM 548 O HIS A 38 11.151 -20.582 -16.331 1.00 0.00 O ATOM 549 CB HIS A 38 8.596 -21.890 -17.763 1.00 0.00 C ATOM 550 CG HIS A 38 8.625 -22.573 -16.455 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.504 -22.549 -15.629 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.631 -23.258 -15.868 1.00 0.00 C ATOM 553 CE1 HIS A 38 7.873 -23.224 -14.564 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.143 -23.674 -14.656 1.00 0.00 N ATOM 0 H HIS A 38 8.749 -20.358 -19.757 1.00 0.00 H new ATOM 0 HA HIS A 38 8.729 -19.934 -16.953 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.562 -21.798 -18.095 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.114 -22.505 -18.499 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.616 -23.440 -16.271 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.233 -23.399 -13.712 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.645 -24.220 -13.956 1.00 0.00 H new ATOM 562 N VAL A 39 11.450 -20.952 -18.510 1.00 0.00 N ATOM 563 CA VAL A 39 12.872 -21.135 -18.364 1.00 0.00 C ATOM 564 C VAL A 39 13.457 -19.821 -17.921 1.00 0.00 C ATOM 565 O VAL A 39 14.383 -19.781 -17.114 1.00 0.00 O ATOM 566 CB VAL A 39 13.533 -21.540 -19.635 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.042 -21.451 -19.443 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.063 -22.946 -19.981 1.00 0.00 C ATOM 0 H VAL A 39 11.101 -21.049 -19.463 1.00 0.00 H new ATOM 0 HA VAL A 39 13.041 -21.932 -17.640 1.00 0.00 H new ATOM 0 HB VAL A 39 13.271 -20.885 -20.466 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.544 -21.744 -20.365 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.317 -20.427 -19.190 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.346 -22.118 -18.636 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.533 -23.268 -20.910 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.339 -23.630 -19.178 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.980 -22.948 -20.103 1.00 0.00 H new ATOM 578 N LYS A 40 12.919 -18.714 -18.453 1.00 0.00 N ATOM 579 CA LYS A 40 13.424 -17.410 -18.080 1.00 0.00 C ATOM 580 C LYS A 40 13.130 -17.240 -16.633 1.00 0.00 C ATOM 581 O LYS A 40 13.909 -16.674 -15.898 1.00 0.00 O ATOM 582 CB LYS A 40 12.762 -16.253 -18.845 1.00 0.00 C ATOM 583 CG LYS A 40 13.256 -16.145 -20.286 1.00 0.00 C ATOM 584 CD LYS A 40 12.135 -15.798 -21.263 1.00 0.00 C ATOM 585 CE LYS A 40 12.543 -14.719 -22.261 1.00 0.00 C ATOM 586 NZ LYS A 40 11.419 -14.409 -23.173 1.00 0.00 N ATOM 0 H LYS A 40 12.153 -18.706 -19.126 1.00 0.00 H new ATOM 0 HA LYS A 40 14.487 -17.373 -18.317 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.681 -16.393 -18.845 1.00 0.00 H new ATOM 0 HB3 LYS A 40 12.962 -15.316 -18.325 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.033 -15.383 -20.344 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.713 -17.089 -20.582 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.839 -16.696 -21.805 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.262 -15.460 -20.704 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.847 -13.818 -21.728 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.405 -15.055 -22.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.712 -13.673 -23.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.148 -15.267 -23.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.607 -14.069 -22.620 1.00 0.00 H new ATOM 600 N HIS A 41 11.963 -17.736 -16.207 1.00 0.00 N ATOM 601 CA HIS A 41 11.585 -17.637 -14.823 1.00 0.00 C ATOM 602 C HIS A 41 12.562 -18.450 -14.031 1.00 0.00 C ATOM 603 O HIS A 41 13.001 -18.045 -12.971 1.00 0.00 O ATOM 604 CB HIS A 41 10.201 -18.194 -14.551 1.00 0.00 C ATOM 605 CG HIS A 41 9.841 -18.216 -13.095 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.997 -19.386 -12.356 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.360 -17.221 -12.304 1.00 0.00 C ATOM 608 CE1 HIS A 41 9.604 -19.055 -11.139 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.212 -17.768 -11.059 1.00 0.00 N ATOM 0 H HIS A 41 11.281 -18.202 -16.806 1.00 0.00 H new ATOM 0 HA HIS A 41 11.582 -16.582 -14.549 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.465 -17.597 -15.090 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.141 -19.208 -14.947 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.140 -16.206 -12.598 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.598 -19.738 -10.303 1.00 0.00 H new ATOM 0 HE2 HIS A 41 8.869 -17.291 -10.225 1.00 0.00 H new ATOM 617 N THR A 42 12.909 -19.631 -14.552 1.00 0.00 N ATOM 618 CA THR A 42 13.828 -20.496 -13.865 1.00 0.00 C ATOM 619 C THR A 42 15.149 -19.758 -13.706 1.00 0.00 C ATOM 620 O THR A 42 15.729 -19.743 -12.632 1.00 0.00 O ATOM 621 CB THR A 42 14.089 -21.782 -14.620 1.00 0.00 C ATOM 622 OG1 THR A 42 12.905 -22.574 -14.657 1.00 0.00 O ATOM 623 CG2 THR A 42 15.208 -22.539 -13.931 1.00 0.00 C ATOM 0 H THR A 42 12.562 -19.993 -15.440 1.00 0.00 H new ATOM 0 HA THR A 42 13.386 -20.758 -12.904 1.00 0.00 H new ATOM 0 HB THR A 42 14.382 -21.555 -15.645 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.209 -22.099 -15.158 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.404 -23.467 -14.468 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.110 -21.927 -13.923 1.00 0.00 H new ATOM 0 HG23 THR A 42 14.916 -22.767 -12.906 1.00 0.00 H new ATOM 631 N ASP A 43 15.633 -19.132 -14.790 1.00 0.00 N ATOM 632 CA ASP A 43 16.907 -18.411 -14.720 1.00 0.00 C ATOM 633 C ASP A 43 16.700 -17.151 -13.892 1.00 0.00 C ATOM 634 O ASP A 43 17.602 -16.703 -13.188 1.00 0.00 O ATOM 635 CB ASP A 43 17.435 -17.983 -16.097 1.00 0.00 C ATOM 636 CG ASP A 43 17.923 -19.170 -16.916 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.117 -20.263 -16.318 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.108 -19.001 -18.149 1.00 0.00 O ATOM 0 H ASP A 43 15.174 -19.111 -15.701 1.00 0.00 H new ATOM 0 HA ASP A 43 17.637 -19.089 -14.278 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.646 -17.466 -16.643 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.251 -17.272 -15.967 1.00 0.00 H new ATOM 643 N CYS A 44 15.503 -16.569 -13.978 1.00 0.00 N ATOM 644 CA CYS A 44 15.214 -15.344 -13.234 1.00 0.00 C ATOM 645 C CYS A 44 15.218 -15.694 -11.795 1.00 0.00 C ATOM 646 O CYS A 44 15.675 -14.931 -10.960 1.00 0.00 O ATOM 647 CB CYS A 44 13.822 -14.743 -13.567 1.00 0.00 C ATOM 648 SG CYS A 44 13.613 -13.074 -12.853 1.00 0.00 S ATOM 0 H CYS A 44 14.731 -16.919 -14.545 1.00 0.00 H new ATOM 0 HA CYS A 44 15.966 -14.602 -13.502 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.697 -14.694 -14.649 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.041 -15.401 -13.186 1.00 0.00 H new ATOM 653 N VAL A 45 14.704 -16.864 -11.487 1.00 0.00 N ATOM 654 CA VAL A 45 14.636 -17.294 -10.134 1.00 0.00 C ATOM 655 C VAL A 45 16.005 -17.737 -9.715 1.00 0.00 C ATOM 656 O VAL A 45 16.430 -17.483 -8.621 1.00 0.00 O ATOM 657 CB VAL A 45 13.695 -18.450 -9.951 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.228 -19.345 -8.818 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.299 -17.890 -9.665 1.00 0.00 C ATOM 0 H VAL A 45 14.330 -17.526 -12.167 1.00 0.00 H new ATOM 0 HA VAL A 45 14.271 -16.461 -9.533 1.00 0.00 H new ATOM 0 HB VAL A 45 13.627 -19.069 -10.846 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.554 -20.189 -8.674 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.220 -19.713 -9.081 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.288 -18.767 -7.896 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.598 -18.713 -9.528 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.328 -17.284 -8.759 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.976 -17.273 -10.504 1.00 0.00 H new ATOM 669 N ASN A 46 16.700 -18.400 -10.598 1.00 0.00 N ATOM 670 CA ASN A 46 18.018 -18.893 -10.274 1.00 0.00 C ATOM 671 C ASN A 46 18.933 -17.724 -9.973 1.00 0.00 C ATOM 672 O ASN A 46 19.843 -17.838 -9.161 1.00 0.00 O ATOM 673 CB ASN A 46 18.633 -19.668 -11.410 1.00 0.00 C ATOM 674 CG ASN A 46 18.155 -21.105 -11.446 1.00 0.00 C ATOM 675 OD1 ASN A 46 17.970 -21.739 -10.412 1.00 0.00 O ATOM 676 ND2 ASN A 46 17.949 -21.637 -12.669 1.00 0.00 N ATOM 0 H ASN A 46 16.382 -18.613 -11.543 1.00 0.00 H new ATOM 0 HA ASN A 46 17.908 -19.553 -9.414 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.388 -19.182 -12.354 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.719 -19.650 -11.314 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.627 -22.601 -12.758 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.115 -21.075 -13.504 1.00 0.00 H new ATOM 683 N THR A 47 18.712 -16.593 -10.627 1.00 0.00 N ATOM 684 CA THR A 47 19.583 -15.448 -10.400 1.00 0.00 C ATOM 685 C THR A 47 18.966 -14.568 -9.339 1.00 0.00 C ATOM 686 O THR A 47 19.651 -14.105 -8.429 1.00 0.00 O ATOM 687 CB THR A 47 19.780 -14.604 -11.634 1.00 0.00 C ATOM 688 OG1 THR A 47 20.341 -15.394 -12.681 1.00 0.00 O ATOM 689 CG2 THR A 47 20.718 -13.439 -11.290 1.00 0.00 C ATOM 0 H THR A 47 17.960 -16.444 -11.300 1.00 0.00 H new ATOM 0 HA THR A 47 20.553 -15.843 -10.099 1.00 0.00 H new ATOM 0 HB THR A 47 18.820 -14.215 -11.973 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.653 -15.989 -13.046 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.869 -12.820 -12.174 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.274 -12.837 -10.497 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.678 -13.832 -10.954 1.00 0.00 H new ATOM 697 N GLY A 48 17.661 -14.324 -9.442 1.00 0.00 N ATOM 698 CA GLY A 48 17.002 -13.455 -8.487 1.00 0.00 C ATOM 699 C GLY A 48 16.917 -14.152 -7.140 1.00 0.00 C ATOM 700 O GLY A 48 17.116 -13.525 -6.100 1.00 0.00 O ATOM 0 H GLY A 48 17.054 -14.710 -10.165 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.553 -12.520 -8.390 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.003 -13.201 -8.840 1.00 0.00 H new ATOM 704 N CYS A 49 16.618 -15.468 -7.134 1.00 0.00 N ATOM 705 CA CYS A 49 16.483 -16.166 -5.863 1.00 0.00 C ATOM 706 C CYS A 49 16.894 -17.611 -6.066 1.00 0.00 C ATOM 707 O CYS A 49 16.072 -18.525 -6.025 1.00 0.00 O ATOM 708 CB CYS A 49 15.035 -16.155 -5.340 1.00 0.00 C ATOM 709 SG CYS A 49 13.843 -16.003 -6.706 1.00 0.00 S ATOM 0 H CYS A 49 16.473 -16.040 -7.966 1.00 0.00 H new ATOM 0 HA CYS A 49 17.113 -15.656 -5.134 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.840 -17.072 -4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.903 -15.326 -4.645 1.00 0.00 H new ATOM 714 N PRO A 50 18.180 -17.809 -6.278 1.00 0.00 N ATOM 715 CA PRO A 50 18.752 -19.145 -6.485 1.00 0.00 C ATOM 716 C PRO A 50 18.229 -20.153 -5.498 1.00 0.00 C ATOM 717 O PRO A 50 18.257 -19.854 -4.272 1.00 0.00 O ATOM 718 CB PRO A 50 20.278 -18.939 -6.286 1.00 0.00 C ATOM 719 CG PRO A 50 20.440 -17.470 -5.886 1.00 0.00 C ATOM 720 CD PRO A 50 19.182 -16.773 -6.352 1.00 0.00 C ATOM 721 OXT PRO A 50 17.787 -21.247 -5.947 1.00 0.00 O ATOM 0 HA PRO A 50 18.491 -19.541 -7.467 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.667 -19.602 -5.513 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.827 -19.160 -7.201 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.565 -17.370 -4.808 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.324 -17.034 -6.351 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.932 -15.926 -5.714 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.288 -16.388 -7.366 1.00 0.00 H new TER 729 PRO A 50