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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc=-0.00175 X(o=-0.0018,f=-0.00086) USER MOD Single : A 17 THR OG1 : rot -42:sc= 1 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0537) 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 69:sc= 1.14 USER MOD Single : A 23 GLN : amide:sc= -0.298 K(o=-0.3,f=-2.6!) USER MOD Single : A 24 MET CE :methyl -146:sc= -0.228 (180deg=-0.627) USER MOD Single : A 25 SER OG : rot 47:sc= 0.47 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.195 K(o=-0.19,f=-1.4) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 33 SER OG : rot 180:sc= -0.1 USER MOD Single : A 35 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-2) USER MOD Single : A 36 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.02) USER MOD Single : A 38 HIS : no HD1:sc= -0.342 X(o=-0.34,f=-0.015) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -3.24 K(o=-3.2,f=-0.91) USER MOD Single : A 42 THR OG1 : rot 63:sc= 0.15 USER MOD Single : A 46 ASN : amide:sc= -2.07! C(o=-2.1!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.119 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.067 -29.319 5.666 1.00 0.00 N ATOM 2 CA SER A 1 7.888 -28.407 5.557 1.00 0.00 C ATOM 3 C SER A 1 8.200 -27.081 6.200 1.00 0.00 C ATOM 4 O SER A 1 7.715 -26.774 7.289 1.00 0.00 O ATOM 5 CB SER A 1 6.671 -29.021 6.274 1.00 0.00 C ATOM 6 OG SER A 1 5.490 -28.300 5.939 1.00 0.00 O ATOM 0 H1 SER A 1 8.843 -30.231 5.220 1.00 0.00 H new ATOM 0 H2 SER A 1 9.883 -28.890 5.185 1.00 0.00 H new ATOM 0 H3 SER A 1 9.297 -29.471 6.669 1.00 0.00 H new ATOM 0 HA SER A 1 7.663 -28.266 4.500 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.561 -30.067 5.989 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.826 -28.999 7.353 1.00 0.00 H new ATOM 0 HG SER A 1 4.722 -28.699 6.398 1.00 0.00 H new ATOM 14 N SER A 2 9.029 -26.263 5.521 1.00 0.00 N ATOM 15 CA SER A 2 9.379 -24.975 6.064 1.00 0.00 C ATOM 16 C SER A 2 9.672 -24.078 4.900 1.00 0.00 C ATOM 17 O SER A 2 10.177 -24.523 3.871 1.00 0.00 O ATOM 18 CB SER A 2 10.628 -25.009 6.970 1.00 0.00 C ATOM 19 OG SER A 2 10.876 -23.715 7.513 1.00 0.00 O ATOM 0 H SER A 2 9.450 -26.481 4.618 1.00 0.00 H new ATOM 0 HA SER A 2 8.549 -24.630 6.681 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.482 -25.728 7.776 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.493 -25.343 6.397 1.00 0.00 H new ATOM 0 HG SER A 2 11.669 -23.748 8.088 1.00 0.00 H new ATOM 25 N THR A 3 9.352 -22.776 5.047 1.00 0.00 N ATOM 26 CA THR A 3 9.600 -21.847 3.979 1.00 0.00 C ATOM 27 C THR A 3 11.077 -21.516 4.019 1.00 0.00 C ATOM 28 O THR A 3 11.634 -21.186 5.065 1.00 0.00 O ATOM 29 CB THR A 3 8.828 -20.556 4.120 1.00 0.00 C ATOM 30 OG1 THR A 3 7.440 -20.835 4.285 1.00 0.00 O ATOM 31 CG2 THR A 3 9.047 -19.710 2.864 1.00 0.00 C ATOM 0 H THR A 3 8.931 -22.372 5.884 1.00 0.00 H new ATOM 0 HA THR A 3 9.284 -22.309 3.044 1.00 0.00 H new ATOM 0 HB THR A 3 9.179 -20.010 4.996 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.946 -19.994 4.378 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.494 -18.775 2.954 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.109 -19.494 2.751 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.694 -20.258 1.990 1.00 0.00 H new ATOM 39 N PRO A 4 11.713 -21.613 2.858 1.00 0.00 N ATOM 40 CA PRO A 4 13.156 -21.329 2.714 1.00 0.00 C ATOM 41 C PRO A 4 13.544 -19.993 3.269 1.00 0.00 C ATOM 42 O PRO A 4 14.568 -19.860 3.936 1.00 0.00 O ATOM 43 CB PRO A 4 13.377 -21.359 1.195 1.00 0.00 C ATOM 44 CG PRO A 4 12.284 -22.259 0.674 1.00 0.00 C ATOM 45 CD PRO A 4 11.094 -22.015 1.582 1.00 0.00 C ATOM 0 HA PRO A 4 13.762 -22.048 3.265 1.00 0.00 H new ATOM 0 HB2 PRO A 4 13.308 -20.360 0.764 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.364 -21.747 0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 4 12.042 -22.024 -0.362 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.590 -23.305 0.700 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.442 -21.235 1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.485 -22.912 1.696 1.00 0.00 H new ATOM 53 N ASP A 5 12.724 -18.971 2.998 1.00 0.00 N ATOM 54 CA ASP A 5 13.023 -17.660 3.490 1.00 0.00 C ATOM 55 C ASP A 5 11.719 -16.909 3.583 1.00 0.00 C ATOM 56 O ASP A 5 10.725 -17.424 4.086 1.00 0.00 O ATOM 57 CB ASP A 5 13.968 -16.878 2.572 1.00 0.00 C ATOM 58 CG ASP A 5 14.660 -15.734 3.299 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.409 -16.016 4.268 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.445 -14.560 2.891 1.00 0.00 O ATOM 0 H ASP A 5 11.867 -19.043 2.449 1.00 0.00 H new ATOM 0 HA ASP A 5 13.523 -17.762 4.453 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.719 -17.555 2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.405 -16.482 1.727 1.00 0.00 H new ATOM 65 N GLY A 6 11.713 -15.663 3.091 1.00 0.00 N ATOM 66 CA GLY A 6 10.511 -14.865 3.144 1.00 0.00 C ATOM 67 C GLY A 6 10.690 -13.721 2.187 1.00 0.00 C ATOM 68 O GLY A 6 9.731 -13.238 1.600 1.00 0.00 O ATOM 0 H GLY A 6 12.517 -15.205 2.662 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.641 -15.462 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.339 -14.496 4.155 1.00 0.00 H new ATOM 72 N THR A 7 11.952 -13.257 2.019 1.00 0.00 N ATOM 73 CA THR A 7 12.210 -12.154 1.106 1.00 0.00 C ATOM 74 C THR A 7 12.732 -12.763 -0.151 1.00 0.00 C ATOM 75 O THR A 7 12.479 -12.282 -1.249 1.00 0.00 O ATOM 76 CB THR A 7 13.244 -11.177 1.621 1.00 0.00 C ATOM 77 OG1 THR A 7 12.738 -10.489 2.762 1.00 0.00 O ATOM 78 CG2 THR A 7 13.578 -10.179 0.506 1.00 0.00 C ATOM 0 H THR A 7 12.775 -13.626 2.495 1.00 0.00 H new ATOM 0 HA THR A 7 11.286 -11.592 0.971 1.00 0.00 H new ATOM 0 HB THR A 7 14.146 -11.713 1.915 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.414 -9.860 3.091 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.323 -9.469 0.865 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.974 -10.716 -0.356 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.675 -9.642 0.216 1.00 0.00 H new ATOM 86 N TRP A 8 13.483 -13.845 0.005 1.00 0.00 N ATOM 87 CA TRP A 8 14.038 -14.529 -1.120 1.00 0.00 C ATOM 88 C TRP A 8 12.880 -15.045 -1.974 1.00 0.00 C ATOM 89 O TRP A 8 12.956 -15.060 -3.197 1.00 0.00 O ATOM 90 CB TRP A 8 14.904 -15.727 -0.688 1.00 0.00 C ATOM 91 CG TRP A 8 14.713 -16.950 -1.537 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.461 -17.379 -2.586 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.652 -17.920 -1.377 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.946 -18.530 -3.086 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.831 -18.875 -2.351 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.615 -18.012 -0.499 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.988 -19.933 -2.471 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.754 -19.079 -0.612 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.941 -20.030 -1.590 1.00 0.00 C ATOM 0 H TRP A 8 13.714 -14.257 0.909 1.00 0.00 H new ATOM 0 HA TRP A 8 14.673 -13.837 -1.674 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.954 -15.435 -0.719 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.673 -15.976 0.348 1.00 0.00 H new ATOM 0 HD1 TRP A 8 16.338 -16.877 -2.967 1.00 0.00 H new ATOM 0 HE1 TRP A 8 15.322 -19.054 -3.876 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.472 -17.265 0.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 13.138 -20.678 -3.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.924 -19.172 0.073 1.00 0.00 H new ATOM 0 HH2 TRP A 8 11.256 -20.861 -1.664 1.00 0.00 H new ATOM 110 N VAL A 9 11.791 -15.475 -1.316 1.00 0.00 N ATOM 111 CA VAL A 9 10.647 -15.998 -2.048 1.00 0.00 C ATOM 112 C VAL A 9 9.972 -14.852 -2.764 1.00 0.00 C ATOM 113 O VAL A 9 9.299 -15.052 -3.772 1.00 0.00 O ATOM 114 CB VAL A 9 9.634 -16.652 -1.164 1.00 0.00 C ATOM 115 CG1 VAL A 9 9.035 -15.586 -0.238 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.594 -17.312 -2.049 1.00 0.00 C ATOM 0 H VAL A 9 11.687 -15.468 -0.301 1.00 0.00 H new ATOM 0 HA VAL A 9 11.023 -16.754 -2.737 1.00 0.00 H new ATOM 0 HB VAL A 9 10.075 -17.423 -0.532 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.293 -16.046 0.415 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.826 -15.144 0.367 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.559 -14.809 -0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.842 -17.797 -1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.116 -16.557 -2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.075 -18.056 -2.683 1.00 0.00 H new ATOM 126 N LYS A 10 10.140 -13.625 -2.255 1.00 0.00 N ATOM 127 CA LYS A 10 9.513 -12.487 -2.901 1.00 0.00 C ATOM 128 C LYS A 10 10.123 -12.366 -4.272 1.00 0.00 C ATOM 129 O LYS A 10 9.522 -11.815 -5.180 1.00 0.00 O ATOM 130 CB LYS A 10 9.733 -11.153 -2.163 1.00 0.00 C ATOM 131 CG LYS A 10 8.983 -11.090 -0.834 1.00 0.00 C ATOM 132 CD LYS A 10 9.208 -9.766 -0.097 1.00 0.00 C ATOM 133 CE LYS A 10 8.454 -9.702 1.232 1.00 0.00 C ATOM 134 NZ LYS A 10 8.711 -8.410 1.909 1.00 0.00 N ATOM 0 H LYS A 10 10.689 -13.407 -1.423 1.00 0.00 H new ATOM 0 HA LYS A 10 8.438 -12.665 -2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.799 -11.013 -1.982 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.407 -10.331 -2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.917 -11.225 -1.015 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.305 -11.915 -0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.274 -9.632 0.087 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.888 -8.941 -0.733 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.385 -9.822 1.057 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.766 -10.525 1.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.192 -8.381 2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.730 -8.311 2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.391 -7.630 1.300 1.00 0.00 H new ATOM 148 N CYS A 11 11.352 -12.893 -4.432 1.00 0.00 N ATOM 149 CA CYS A 11 12.011 -12.835 -5.713 1.00 0.00 C ATOM 150 C CYS A 11 11.354 -13.862 -6.580 1.00 0.00 C ATOM 151 O CYS A 11 11.088 -13.625 -7.756 1.00 0.00 O ATOM 152 CB CYS A 11 13.517 -13.166 -5.636 1.00 0.00 C ATOM 153 SG CYS A 11 14.111 -13.949 -7.164 1.00 0.00 S ATOM 0 H CYS A 11 11.885 -13.352 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 11 11.926 -11.820 -6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.082 -12.252 -5.452 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.701 -13.830 -4.791 1.00 0.00 H new ATOM 158 N ARG A 12 11.084 -15.042 -5.997 1.00 0.00 N ATOM 159 CA ARG A 12 10.458 -16.094 -6.733 1.00 0.00 C ATOM 160 C ARG A 12 9.165 -15.563 -7.256 1.00 0.00 C ATOM 161 O ARG A 12 8.818 -15.764 -8.409 1.00 0.00 O ATOM 162 CB ARG A 12 10.131 -17.299 -5.858 1.00 0.00 C ATOM 163 CG ARG A 12 11.361 -17.954 -5.286 1.00 0.00 C ATOM 164 CD ARG A 12 11.976 -18.961 -6.238 1.00 0.00 C ATOM 165 NE ARG A 12 13.096 -19.632 -5.541 1.00 0.00 N ATOM 166 CZ ARG A 12 13.558 -20.843 -5.985 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.973 -21.445 -7.060 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.601 -21.451 -5.347 1.00 0.00 N ATOM 0 H ARG A 12 11.297 -15.267 -5.025 1.00 0.00 H new ATOM 0 HA ARG A 12 11.142 -16.415 -7.519 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.480 -16.984 -5.043 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.576 -18.030 -6.446 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.098 -17.188 -5.046 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.103 -18.452 -4.352 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.231 -19.692 -6.551 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.333 -18.463 -7.140 1.00 0.00 H new ATOM 0 HE ARG A 12 13.525 -19.191 -4.727 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.191 -20.994 -7.534 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.318 -22.347 -7.390 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.036 -21.004 -4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.945 -22.353 -5.677 1.00 0.00 H new ATOM 182 N HIS A 13 8.434 -14.869 -6.396 1.00 0.00 N ATOM 183 CA HIS A 13 7.149 -14.318 -6.789 1.00 0.00 C ATOM 184 C HIS A 13 7.390 -13.165 -7.753 1.00 0.00 C ATOM 185 O HIS A 13 6.656 -12.991 -8.719 1.00 0.00 O ATOM 186 CB HIS A 13 6.348 -13.778 -5.599 1.00 0.00 C ATOM 187 CG HIS A 13 5.153 -12.973 -6.001 1.00 0.00 C ATOM 188 ND1 HIS A 13 4.017 -13.607 -6.498 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.966 -11.626 -5.966 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.177 -12.617 -6.748 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.701 -11.410 -6.445 1.00 0.00 N ATOM 0 H HIS A 13 8.706 -14.676 -5.432 1.00 0.00 H new ATOM 0 HA HIS A 13 6.575 -15.124 -7.245 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.022 -14.615 -4.981 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.001 -13.161 -4.981 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.671 -10.880 -5.630 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.184 -12.758 -7.149 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.241 -10.506 -6.553 1.00 0.00 H new ATOM 199 N ASP A 14 8.426 -12.362 -7.489 1.00 0.00 N ATOM 200 CA ASP A 14 8.713 -11.216 -8.352 1.00 0.00 C ATOM 201 C ASP A 14 8.956 -11.716 -9.764 1.00 0.00 C ATOM 202 O ASP A 14 8.341 -11.244 -10.705 1.00 0.00 O ATOM 203 CB ASP A 14 9.963 -10.430 -7.916 1.00 0.00 C ATOM 204 CG ASP A 14 10.063 -9.080 -8.613 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.126 -8.256 -8.443 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.079 -8.855 -9.322 1.00 0.00 O ATOM 0 H ASP A 14 9.065 -12.481 -6.703 1.00 0.00 H new ATOM 0 HA ASP A 14 7.853 -10.549 -8.288 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.938 -10.279 -6.837 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.855 -11.017 -8.135 1.00 0.00 H new ATOM 211 N CYS A 15 9.862 -12.690 -9.924 1.00 0.00 N ATOM 212 CA CYS A 15 10.155 -13.194 -11.260 1.00 0.00 C ATOM 213 C CYS A 15 8.973 -13.976 -11.720 1.00 0.00 C ATOM 214 O CYS A 15 8.728 -14.092 -12.907 1.00 0.00 O ATOM 215 CB CYS A 15 11.393 -14.128 -11.315 1.00 0.00 C ATOM 216 SG CYS A 15 12.938 -13.219 -10.963 1.00 0.00 S ATOM 0 H CYS A 15 10.387 -13.129 -9.168 1.00 0.00 H new ATOM 0 HA CYS A 15 10.372 -12.332 -11.891 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.273 -14.935 -10.593 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.458 -14.589 -12.301 1.00 0.00 H new ATOM 221 N PHE A 16 8.213 -14.534 -10.776 1.00 0.00 N ATOM 222 CA PHE A 16 7.057 -15.315 -11.143 1.00 0.00 C ATOM 223 C PHE A 16 6.101 -14.419 -11.869 1.00 0.00 C ATOM 224 O PHE A 16 5.607 -14.762 -12.923 1.00 0.00 O ATOM 225 CB PHE A 16 6.329 -15.892 -9.956 1.00 0.00 C ATOM 226 CG PHE A 16 5.171 -16.721 -10.326 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.338 -17.839 -11.111 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.911 -16.393 -9.886 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.261 -18.615 -11.447 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.834 -17.171 -10.226 1.00 0.00 C ATOM 231 CZ PHE A 16 3.010 -18.281 -11.004 1.00 0.00 C ATOM 0 H PHE A 16 8.382 -14.456 -9.773 1.00 0.00 H new ATOM 0 HA PHE A 16 7.408 -16.146 -11.755 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.024 -16.493 -9.370 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.993 -15.077 -9.314 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.323 -18.106 -11.464 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.768 -15.518 -9.269 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.399 -19.492 -12.062 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.846 -16.906 -9.879 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.162 -18.895 -11.269 1.00 0.00 H new ATOM 241 N THR A 17 5.826 -13.243 -11.300 1.00 0.00 N ATOM 242 CA THR A 17 4.894 -12.327 -11.940 1.00 0.00 C ATOM 243 C THR A 17 5.477 -11.931 -13.270 1.00 0.00 C ATOM 244 O THR A 17 4.758 -11.783 -14.251 1.00 0.00 O ATOM 245 CB THR A 17 4.646 -11.072 -11.146 1.00 0.00 C ATOM 246 OG1 THR A 17 5.871 -10.383 -10.909 1.00 0.00 O ATOM 247 CG2 THR A 17 3.995 -11.460 -9.821 1.00 0.00 C ATOM 0 H THR A 17 6.225 -12.913 -10.421 1.00 0.00 H new ATOM 0 HA THR A 17 3.939 -12.844 -12.032 1.00 0.00 H new ATOM 0 HB THR A 17 3.988 -10.406 -11.704 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.569 -11.029 -10.672 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.807 -10.563 -9.231 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.052 -11.971 -10.015 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.660 -12.124 -9.269 1.00 0.00 H new ATOM 255 N LYS A 18 6.804 -11.748 -13.317 1.00 0.00 N ATOM 256 CA LYS A 18 7.446 -11.373 -14.567 1.00 0.00 C ATOM 257 C LYS A 18 7.279 -12.525 -15.520 1.00 0.00 C ATOM 258 O LYS A 18 7.189 -12.340 -16.733 1.00 0.00 O ATOM 259 CB LYS A 18 8.955 -11.099 -14.426 1.00 0.00 C ATOM 260 CG LYS A 18 9.252 -9.680 -13.950 1.00 0.00 C ATOM 261 CD LYS A 18 8.182 -9.144 -13.009 1.00 0.00 C ATOM 262 CE LYS A 18 8.691 -8.014 -12.129 1.00 0.00 C ATOM 263 NZ LYS A 18 9.136 -6.872 -12.958 1.00 0.00 N ATOM 0 H LYS A 18 7.433 -11.852 -12.521 1.00 0.00 H new ATOM 0 HA LYS A 18 6.980 -10.451 -14.913 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.386 -11.812 -13.723 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.442 -11.265 -15.387 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.217 -9.665 -13.444 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.335 -9.020 -14.814 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.333 -8.790 -13.594 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.818 -9.955 -12.378 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.903 -7.692 -11.449 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.518 -8.368 -11.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.336 -6.056 -12.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.998 -7.135 -13.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.387 -6.622 -13.635 1.00 0.00 H new ATOM 277 N TYR A 19 7.237 -13.745 -14.972 1.00 0.00 N ATOM 278 CA TYR A 19 7.097 -14.910 -15.796 1.00 0.00 C ATOM 279 C TYR A 19 5.678 -14.971 -16.275 1.00 0.00 C ATOM 280 O TYR A 19 5.420 -15.170 -17.454 1.00 0.00 O ATOM 281 CB TYR A 19 7.394 -16.195 -15.050 1.00 0.00 C ATOM 282 CG TYR A 19 6.704 -17.373 -15.606 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.132 -17.945 -16.781 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.619 -17.906 -14.958 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.483 -19.036 -17.296 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.971 -18.995 -15.472 1.00 0.00 C ATOM 287 CZ TYR A 19 5.403 -19.561 -16.642 1.00 0.00 C ATOM 288 OH TYR A 19 4.734 -20.686 -17.171 1.00 0.00 O ATOM 0 H TYR A 19 7.299 -13.931 -13.971 1.00 0.00 H new ATOM 0 HA TYR A 19 7.812 -14.827 -16.614 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.469 -16.374 -15.065 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.105 -16.074 -14.006 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.984 -17.532 -17.300 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.274 -17.463 -14.036 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.824 -19.482 -18.219 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.118 -19.409 -14.955 1.00 0.00 H new ATOM 0 HH TYR A 19 3.990 -20.931 -16.582 1.00 0.00 H new ATOM 298 N LYS A 20 4.729 -14.815 -15.349 1.00 0.00 N ATOM 299 CA LYS A 20 3.336 -14.860 -15.717 1.00 0.00 C ATOM 300 C LYS A 20 3.113 -13.795 -16.732 1.00 0.00 C ATOM 301 O LYS A 20 2.348 -13.966 -17.668 1.00 0.00 O ATOM 302 CB LYS A 20 2.408 -14.593 -14.545 1.00 0.00 C ATOM 303 CG LYS A 20 2.599 -15.594 -13.431 1.00 0.00 C ATOM 304 CD LYS A 20 2.172 -17.011 -13.830 1.00 0.00 C ATOM 305 CE LYS A 20 0.751 -17.343 -13.383 1.00 0.00 C ATOM 306 NZ LYS A 20 0.407 -18.734 -13.750 1.00 0.00 N ATOM 0 H LYS A 20 4.908 -14.659 -14.357 1.00 0.00 H new ATOM 0 HA LYS A 20 3.114 -15.859 -16.091 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.587 -13.588 -14.163 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.374 -14.625 -14.887 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.648 -15.605 -13.134 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.024 -15.277 -12.561 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.242 -17.117 -14.913 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.864 -17.731 -13.394 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.662 -17.212 -12.305 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.046 -16.653 -13.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.563 -18.945 -13.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.472 -18.847 -14.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.069 -19.389 -13.287 1.00 0.00 H new ATOM 320 N SER A 21 3.791 -12.663 -16.555 1.00 0.00 N ATOM 321 CA SER A 21 3.645 -11.564 -17.500 1.00 0.00 C ATOM 322 C SER A 21 4.152 -12.055 -18.838 1.00 0.00 C ATOM 323 O SER A 21 3.640 -11.677 -19.887 1.00 0.00 O ATOM 324 CB SER A 21 4.454 -10.311 -17.116 1.00 0.00 C ATOM 325 OG SER A 21 3.946 -9.752 -15.912 1.00 0.00 O ATOM 0 H SER A 21 4.433 -12.486 -15.783 1.00 0.00 H new ATOM 0 HA SER A 21 2.594 -11.274 -17.515 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.505 -10.572 -16.990 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.402 -9.575 -17.918 1.00 0.00 H new ATOM 0 HG SER A 21 4.141 -10.354 -15.164 1.00 0.00 H new ATOM 331 N CYS A 22 5.189 -12.915 -18.806 1.00 0.00 N ATOM 332 CA CYS A 22 5.752 -13.442 -20.037 1.00 0.00 C ATOM 333 C CYS A 22 4.729 -14.374 -20.642 1.00 0.00 C ATOM 334 O CYS A 22 4.572 -14.438 -21.856 1.00 0.00 O ATOM 335 CB CYS A 22 7.046 -14.246 -19.807 1.00 0.00 C ATOM 336 SG CYS A 22 7.968 -14.502 -21.358 1.00 0.00 S ATOM 0 H CYS A 22 5.638 -13.247 -17.952 1.00 0.00 H new ATOM 0 HA CYS A 22 5.996 -12.600 -20.684 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.678 -13.721 -19.091 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.800 -15.212 -19.366 1.00 0.00 H new ATOM 341 N GLN A 23 4.019 -15.118 -19.784 1.00 0.00 N ATOM 342 CA GLN A 23 3.018 -16.048 -20.273 1.00 0.00 C ATOM 343 C GLN A 23 1.873 -15.236 -20.840 1.00 0.00 C ATOM 344 O GLN A 23 1.118 -15.714 -21.684 1.00 0.00 O ATOM 345 CB GLN A 23 2.451 -16.968 -19.169 1.00 0.00 C ATOM 346 CG GLN A 23 3.479 -17.989 -18.669 1.00 0.00 C ATOM 347 CD GLN A 23 3.759 -18.974 -19.790 1.00 0.00 C ATOM 348 OE1 GLN A 23 4.800 -18.915 -20.439 1.00 0.00 O ATOM 349 NE2 GLN A 23 2.806 -19.910 -20.027 1.00 0.00 N ATOM 0 H GLN A 23 4.122 -15.090 -18.770 1.00 0.00 H new ATOM 0 HA GLN A 23 3.494 -16.687 -21.017 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.112 -16.358 -18.331 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.578 -17.495 -19.553 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.398 -17.486 -18.368 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.099 -18.511 -17.791 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.955 -19.925 -19.465 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.941 -20.599 -20.767 1.00 0.00 H new ATOM 358 N MET A 24 1.729 -13.978 -20.371 1.00 0.00 N ATOM 359 CA MET A 24 0.657 -13.139 -20.857 1.00 0.00 C ATOM 360 C MET A 24 1.133 -12.492 -22.116 1.00 0.00 C ATOM 361 O MET A 24 0.341 -11.964 -22.896 1.00 0.00 O ATOM 362 CB MET A 24 0.276 -12.036 -19.885 1.00 0.00 C ATOM 363 CG MET A 24 -0.352 -12.577 -18.614 1.00 0.00 C ATOM 364 SD MET A 24 -2.032 -13.223 -18.871 1.00 0.00 S ATOM 365 CE MET A 24 -1.541 -14.971 -18.817 1.00 0.00 C ATOM 0 H MET A 24 2.335 -13.546 -19.674 1.00 0.00 H new ATOM 0 HA MET A 24 -0.222 -13.768 -21.002 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.164 -11.457 -19.631 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.422 -11.353 -20.370 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.279 -13.370 -18.213 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.384 -11.785 -17.865 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.169 -15.546 -19.498 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.498 -15.065 -19.118 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.662 -15.352 -17.803 1.00 0.00 H new ATOM 375 N SER A 25 2.450 -12.519 -22.336 1.00 0.00 N ATOM 376 CA SER A 25 3.000 -11.913 -23.529 1.00 0.00 C ATOM 377 C SER A 25 2.549 -12.735 -24.700 1.00 0.00 C ATOM 378 O SER A 25 2.170 -13.897 -24.559 1.00 0.00 O ATOM 379 CB SER A 25 4.537 -11.868 -23.547 1.00 0.00 C ATOM 380 OG SER A 25 5.015 -11.059 -22.480 1.00 0.00 O ATOM 0 H SER A 25 3.135 -12.947 -21.712 1.00 0.00 H new ATOM 0 HA SER A 25 2.649 -10.882 -23.565 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.939 -12.877 -23.457 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.886 -11.470 -24.500 1.00 0.00 H new ATOM 0 HG SER A 25 4.551 -11.302 -21.652 1.00 0.00 H new ATOM 386 N ASP A 26 2.597 -12.128 -25.899 1.00 0.00 N ATOM 387 CA ASP A 26 2.180 -12.827 -27.094 1.00 0.00 C ATOM 388 C ASP A 26 3.309 -13.732 -27.505 1.00 0.00 C ATOM 389 O ASP A 26 3.227 -14.422 -28.518 1.00 0.00 O ATOM 390 CB ASP A 26 1.889 -11.890 -28.264 1.00 0.00 C ATOM 391 CG ASP A 26 0.611 -11.090 -28.053 1.00 0.00 C ATOM 392 OD1 ASP A 26 -0.183 -11.468 -27.152 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.413 -10.089 -28.791 1.00 0.00 O ATOM 0 H ASP A 26 2.917 -11.171 -26.050 1.00 0.00 H new ATOM 0 HA ASP A 26 1.260 -13.364 -26.863 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.727 -11.206 -28.397 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.804 -12.472 -29.182 1.00 0.00 H new ATOM 398 N SER A 27 4.391 -13.742 -26.713 1.00 0.00 N ATOM 399 CA SER A 27 5.521 -14.581 -27.041 1.00 0.00 C ATOM 400 C SER A 27 5.188 -15.960 -26.567 1.00 0.00 C ATOM 401 O SER A 27 5.879 -16.924 -26.883 1.00 0.00 O ATOM 402 CB SER A 27 6.829 -14.146 -26.356 1.00 0.00 C ATOM 403 OG SER A 27 7.203 -12.848 -26.800 1.00 0.00 O ATOM 0 H SER A 27 4.495 -13.188 -25.863 1.00 0.00 H new ATOM 0 HA SER A 27 5.689 -14.517 -28.116 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.700 -14.146 -25.274 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.622 -14.859 -26.582 1.00 0.00 H new ATOM 0 HG SER A 27 8.035 -12.578 -26.358 1.00 0.00 H new ATOM 409 N CYS A 28 4.101 -16.072 -25.790 1.00 0.00 N ATOM 410 CA CYS A 28 3.697 -17.354 -25.284 1.00 0.00 C ATOM 411 C CYS A 28 2.725 -17.926 -26.278 1.00 0.00 C ATOM 412 O CYS A 28 1.530 -18.028 -26.011 1.00 0.00 O ATOM 413 CB CYS A 28 2.997 -17.260 -23.913 1.00 0.00 C ATOM 414 SG CYS A 28 2.714 -18.910 -23.163 1.00 0.00 S ATOM 0 H CYS A 28 3.506 -15.292 -25.512 1.00 0.00 H new ATOM 0 HA CYS A 28 4.583 -17.974 -25.149 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.603 -16.656 -23.238 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.042 -16.747 -24.029 1.00 0.00 H new ATOM 419 N HIS A 29 3.242 -18.312 -27.463 1.00 0.00 N ATOM 420 CA HIS A 29 2.387 -18.875 -28.482 1.00 0.00 C ATOM 421 C HIS A 29 2.824 -20.292 -28.685 1.00 0.00 C ATOM 422 O HIS A 29 2.012 -21.173 -28.961 1.00 0.00 O ATOM 423 CB HIS A 29 2.490 -18.148 -29.831 1.00 0.00 C ATOM 424 CG HIS A 29 3.901 -17.989 -30.321 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.438 -18.908 -31.219 1.00 0.00 N ATOM 426 CD2 HIS A 29 4.820 -17.032 -30.021 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.668 -18.473 -31.432 1.00 0.00 C ATOM 428 NE2 HIS A 29 5.944 -17.352 -30.736 1.00 0.00 N ATOM 0 H HIS A 29 4.227 -18.239 -27.717 1.00 0.00 H new ATOM 0 HA HIS A 29 1.354 -18.784 -28.147 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.915 -18.698 -30.576 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.033 -17.163 -29.739 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.986 -19.729 -31.621 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.690 -16.192 -29.355 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.372 -18.961 -32.090 1.00 0.00 H new ATOM 436 N ASP A 30 4.138 -20.536 -28.546 1.00 0.00 N ATOM 437 CA ASP A 30 4.650 -21.866 -28.720 1.00 0.00 C ATOM 438 C ASP A 30 4.964 -22.384 -27.358 1.00 0.00 C ATOM 439 O ASP A 30 5.287 -21.628 -26.456 1.00 0.00 O ATOM 440 CB ASP A 30 5.939 -21.928 -29.568 1.00 0.00 C ATOM 441 CG ASP A 30 5.649 -21.808 -31.059 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.454 -21.918 -31.440 1.00 0.00 O ATOM 443 OD2 ASP A 30 6.619 -21.605 -31.834 1.00 0.00 O ATOM 0 H ASP A 30 4.838 -19.830 -28.318 1.00 0.00 H new ATOM 0 HA ASP A 30 3.899 -22.453 -29.249 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.612 -21.126 -29.264 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.456 -22.868 -29.374 1.00 0.00 H new ATOM 448 N GLU A 31 4.877 -23.703 -27.191 1.00 0.00 N ATOM 449 CA GLU A 31 5.155 -24.298 -25.898 1.00 0.00 C ATOM 450 C GLU A 31 6.608 -24.037 -25.572 1.00 0.00 C ATOM 451 O GLU A 31 6.953 -23.764 -24.436 1.00 0.00 O ATOM 452 CB GLU A 31 4.928 -25.820 -25.866 1.00 0.00 C ATOM 453 CG GLU A 31 3.439 -26.196 -25.963 1.00 0.00 C ATOM 454 CD GLU A 31 3.327 -27.715 -26.004 1.00 0.00 C ATOM 455 OE1 GLU A 31 4.387 -28.383 -26.138 1.00 0.00 O ATOM 456 OE2 GLU A 31 2.181 -28.225 -25.901 1.00 0.00 O ATOM 0 H GLU A 31 4.621 -24.364 -27.924 1.00 0.00 H new ATOM 0 HA GLU A 31 4.471 -23.851 -25.177 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.471 -26.282 -26.691 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.343 -26.227 -24.944 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.891 -25.798 -25.109 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.995 -25.759 -26.857 1.00 0.00 H new ATOM 463 N GLN A 32 7.485 -24.129 -26.590 1.00 0.00 N ATOM 464 CA GLN A 32 8.899 -23.902 -26.363 1.00 0.00 C ATOM 465 C GLN A 32 9.091 -22.446 -26.016 1.00 0.00 C ATOM 466 O GLN A 32 9.827 -22.110 -25.098 1.00 0.00 O ATOM 467 CB GLN A 32 9.747 -24.199 -27.589 1.00 0.00 C ATOM 468 CG GLN A 32 11.245 -24.078 -27.310 1.00 0.00 C ATOM 469 CD GLN A 32 12.000 -24.485 -28.566 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.403 -24.877 -29.564 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.351 -24.390 -28.518 1.00 0.00 N ATOM 0 H GLN A 32 7.234 -24.355 -27.552 1.00 0.00 H new ATOM 0 HA GLN A 32 9.216 -24.571 -25.563 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.527 -25.206 -27.943 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.474 -23.513 -28.390 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.498 -23.055 -27.030 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.528 -24.717 -26.473 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.809 -24.059 -27.669 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.910 -24.649 -29.331 1.00 0.00 H new ATOM 480 N SER A 33 8.423 -21.554 -26.764 1.00 0.00 N ATOM 481 CA SER A 33 8.562 -20.123 -26.502 1.00 0.00 C ATOM 482 C SER A 33 8.029 -19.855 -25.115 1.00 0.00 C ATOM 483 O SER A 33 8.608 -19.087 -24.354 1.00 0.00 O ATOM 484 CB SER A 33 7.777 -19.242 -27.487 1.00 0.00 C ATOM 485 OG SER A 33 8.300 -19.394 -28.800 1.00 0.00 O ATOM 0 H SER A 33 7.799 -21.794 -27.534 1.00 0.00 H new ATOM 0 HA SER A 33 9.617 -19.872 -26.610 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.722 -19.517 -27.473 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.838 -18.198 -27.181 1.00 0.00 H new ATOM 0 HG SER A 33 7.793 -18.831 -29.421 1.00 0.00 H new ATOM 491 N CYS A 34 6.899 -20.492 -24.769 1.00 0.00 N ATOM 492 CA CYS A 34 6.319 -20.290 -23.456 1.00 0.00 C ATOM 493 C CYS A 34 7.271 -20.895 -22.445 1.00 0.00 C ATOM 494 O CYS A 34 7.436 -20.380 -21.347 1.00 0.00 O ATOM 495 CB CYS A 34 4.946 -20.968 -23.285 1.00 0.00 C ATOM 496 SG CYS A 34 3.695 -20.201 -24.364 1.00 0.00 S ATOM 0 H CYS A 34 6.387 -21.135 -25.373 1.00 0.00 H new ATOM 0 HA CYS A 34 6.169 -19.219 -23.317 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.030 -22.029 -23.518 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.628 -20.894 -22.245 1.00 0.00 H new ATOM 501 N HIS A 35 7.912 -22.022 -22.820 1.00 0.00 N ATOM 502 CA HIS A 35 8.844 -22.677 -21.917 1.00 0.00 C ATOM 503 C HIS A 35 9.987 -21.728 -21.669 1.00 0.00 C ATOM 504 O HIS A 35 10.526 -21.671 -20.580 1.00 0.00 O ATOM 505 CB HIS A 35 9.425 -23.974 -22.484 1.00 0.00 C ATOM 506 CG HIS A 35 10.476 -24.587 -21.615 1.00 0.00 C ATOM 507 ND1 HIS A 35 10.138 -25.101 -20.365 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.805 -24.745 -21.847 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.283 -25.555 -19.882 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.310 -25.365 -20.735 1.00 0.00 N ATOM 0 H HIS A 35 7.796 -22.479 -23.725 1.00 0.00 H new ATOM 0 HA HIS A 35 8.298 -22.933 -21.009 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.618 -24.693 -22.626 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.850 -23.773 -23.467 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.352 -24.443 -22.728 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.384 -26.024 -18.915 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.282 -25.633 -20.581 1.00 0.00 H new ATOM 518 N GLN A 36 10.375 -20.965 -22.707 1.00 0.00 N ATOM 519 CA GLN A 36 11.478 -20.026 -22.562 1.00 0.00 C ATOM 520 C GLN A 36 11.115 -19.056 -21.481 1.00 0.00 C ATOM 521 O GLN A 36 11.959 -18.630 -20.717 1.00 0.00 O ATOM 522 CB GLN A 36 11.753 -19.224 -23.828 1.00 0.00 C ATOM 523 CG GLN A 36 12.360 -20.073 -24.934 1.00 0.00 C ATOM 524 CD GLN A 36 13.851 -20.181 -24.685 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.622 -19.314 -25.081 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.273 -21.272 -24.009 1.00 0.00 N ATOM 0 H GLN A 36 9.946 -20.985 -23.632 1.00 0.00 H new ATOM 0 HA GLN A 36 12.373 -20.604 -22.334 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.822 -18.781 -24.183 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.428 -18.401 -23.594 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.904 -21.063 -24.947 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.169 -19.622 -25.908 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.599 -21.971 -23.697 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.266 -21.397 -23.811 1.00 0.00 H new ATOM 535 N CYS A 37 9.836 -18.688 -21.411 1.00 0.00 N ATOM 536 CA CYS A 37 9.398 -17.743 -20.390 1.00 0.00 C ATOM 537 C CYS A 37 9.652 -18.371 -19.056 1.00 0.00 C ATOM 538 O CYS A 37 10.082 -17.712 -18.113 1.00 0.00 O ATOM 539 CB CYS A 37 7.903 -17.421 -20.467 1.00 0.00 C ATOM 540 SG CYS A 37 7.507 -16.395 -21.921 1.00 0.00 S ATOM 0 H CYS A 37 9.101 -19.022 -22.035 1.00 0.00 H new ATOM 0 HA CYS A 37 9.947 -16.814 -20.543 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.333 -18.349 -20.511 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.596 -16.900 -19.560 1.00 0.00 H new ATOM 545 N HIS A 38 9.388 -19.665 -18.963 1.00 0.00 N ATOM 546 CA HIS A 38 9.579 -20.371 -17.714 1.00 0.00 C ATOM 547 C HIS A 38 11.052 -20.494 -17.481 1.00 0.00 C ATOM 548 O HIS A 38 11.526 -20.387 -16.359 1.00 0.00 O ATOM 549 CB HIS A 38 8.987 -21.770 -17.728 1.00 0.00 C ATOM 550 CG HIS A 38 9.064 -22.443 -16.416 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.952 -22.468 -15.577 1.00 0.00 N ATOM 552 CD2 HIS A 38 10.108 -23.075 -15.837 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.366 -23.118 -14.512 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.656 -23.507 -14.617 1.00 0.00 N ATOM 0 H HIS A 38 9.044 -20.240 -19.732 1.00 0.00 H new ATOM 0 HA HIS A 38 9.073 -19.807 -16.930 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.944 -21.714 -18.041 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.510 -22.373 -18.470 1.00 0.00 H new ATOM 0 HD2 HIS A 38 11.096 -23.212 -16.250 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.746 -23.318 -13.651 1.00 0.00 H new ATOM 0 HE2 HIS A 38 10.192 -24.024 -13.920 1.00 0.00 H new ATOM 562 N VAL A 39 11.791 -20.735 -18.543 1.00 0.00 N ATOM 563 CA VAL A 39 13.219 -20.871 -18.426 1.00 0.00 C ATOM 564 C VAL A 39 13.769 -19.542 -17.988 1.00 0.00 C ATOM 565 O VAL A 39 14.709 -19.475 -17.197 1.00 0.00 O ATOM 566 CB VAL A 39 13.868 -21.248 -19.712 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.377 -21.112 -19.549 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.437 -22.668 -20.054 1.00 0.00 C ATOM 0 H VAL A 39 11.425 -20.840 -19.490 1.00 0.00 H new ATOM 0 HA VAL A 39 13.428 -21.666 -17.710 1.00 0.00 H new ATOM 0 HB VAL A 39 13.569 -20.598 -20.534 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.870 -21.384 -20.482 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.624 -20.081 -19.296 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.718 -21.773 -18.752 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.898 -22.972 -20.994 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.752 -23.345 -19.260 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.352 -22.705 -20.154 1.00 0.00 H new ATOM 578 N LYS A 40 13.186 -18.449 -18.504 1.00 0.00 N ATOM 579 CA LYS A 40 13.656 -17.132 -18.130 1.00 0.00 C ATOM 580 C LYS A 40 13.378 -16.980 -16.676 1.00 0.00 C ATOM 581 O LYS A 40 14.149 -16.390 -15.946 1.00 0.00 O ATOM 582 CB LYS A 40 12.947 -15.991 -18.877 1.00 0.00 C ATOM 583 CG LYS A 40 13.415 -15.863 -20.326 1.00 0.00 C ATOM 584 CD LYS A 40 12.265 -15.559 -21.285 1.00 0.00 C ATOM 585 CE LYS A 40 12.648 -14.536 -22.352 1.00 0.00 C ATOM 586 NZ LYS A 40 12.670 -13.173 -21.776 1.00 0.00 N ATOM 0 H LYS A 40 12.408 -18.461 -19.164 1.00 0.00 H new ATOM 0 HA LYS A 40 14.714 -17.061 -18.383 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.871 -16.163 -18.860 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.128 -15.051 -18.355 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.161 -15.071 -20.395 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.903 -16.789 -20.630 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.946 -16.482 -21.769 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.412 -15.186 -20.718 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.628 -14.780 -22.763 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.937 -14.578 -23.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.932 -12.489 -22.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.727 -12.938 -21.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.366 -13.133 -21.004 1.00 0.00 H new ATOM 600 N HIS A 41 12.235 -17.521 -16.238 1.00 0.00 N ATOM 601 CA HIS A 41 11.871 -17.446 -14.848 1.00 0.00 C ATOM 602 C HIS A 41 12.891 -18.222 -14.075 1.00 0.00 C ATOM 603 O HIS A 41 13.329 -17.805 -13.018 1.00 0.00 O ATOM 604 CB HIS A 41 10.514 -18.062 -14.562 1.00 0.00 C ATOM 605 CG HIS A 41 10.179 -18.121 -13.102 1.00 0.00 C ATOM 606 ND1 HIS A 41 10.398 -19.294 -12.383 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.666 -17.161 -12.290 1.00 0.00 C ATOM 608 CE1 HIS A 41 10.008 -18.999 -11.157 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.561 -17.733 -11.051 1.00 0.00 N ATOM 0 H HIS A 41 11.563 -18.007 -16.831 1.00 0.00 H new ATOM 0 HA HIS A 41 11.828 -16.394 -14.567 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.746 -17.487 -15.080 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.488 -19.071 -14.974 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.396 -16.152 -12.566 1.00 0.00 H new ATOM 0 HE1 HIS A 41 10.043 -19.695 -10.332 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.210 -17.284 -10.205 1.00 0.00 H new ATOM 617 N THR A 42 13.279 -19.385 -14.609 1.00 0.00 N ATOM 618 CA THR A 42 14.241 -20.216 -13.942 1.00 0.00 C ATOM 619 C THR A 42 15.534 -19.425 -13.794 1.00 0.00 C ATOM 620 O THR A 42 16.132 -19.401 -12.730 1.00 0.00 O ATOM 621 CB THR A 42 14.544 -21.484 -14.710 1.00 0.00 C ATOM 622 OG1 THR A 42 13.391 -22.322 -14.738 1.00 0.00 O ATOM 623 CG2 THR A 42 15.699 -22.201 -14.040 1.00 0.00 C ATOM 0 H THR A 42 12.935 -19.755 -15.495 1.00 0.00 H new ATOM 0 HA THR A 42 13.823 -20.503 -12.977 1.00 0.00 H new ATOM 0 HB THR A 42 14.817 -21.238 -15.736 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.669 -21.869 -15.222 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.925 -23.117 -14.586 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.576 -21.554 -14.037 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.427 -22.449 -13.014 1.00 0.00 H new ATOM 631 N ASP A 43 15.972 -18.763 -14.877 1.00 0.00 N ATOM 632 CA ASP A 43 17.215 -17.990 -14.818 1.00 0.00 C ATOM 633 C ASP A 43 16.973 -16.758 -13.959 1.00 0.00 C ATOM 634 O ASP A 43 17.865 -16.293 -13.253 1.00 0.00 O ATOM 635 CB ASP A 43 17.694 -17.511 -16.197 1.00 0.00 C ATOM 636 CG ASP A 43 18.214 -18.658 -17.052 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.470 -19.753 -16.481 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.361 -18.456 -18.285 1.00 0.00 O ATOM 0 H ASP A 43 15.496 -18.748 -15.779 1.00 0.00 H new ATOM 0 HA ASP A 43 17.983 -18.645 -14.406 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.872 -17.017 -16.715 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.482 -16.769 -16.069 1.00 0.00 H new ATOM 643 N CYS A 44 15.753 -16.218 -14.020 1.00 0.00 N ATOM 644 CA CYS A 44 15.428 -15.020 -13.246 1.00 0.00 C ATOM 645 C CYS A 44 15.466 -15.399 -11.814 1.00 0.00 C ATOM 646 O CYS A 44 15.907 -14.637 -10.968 1.00 0.00 O ATOM 647 CB CYS A 44 14.009 -14.467 -13.549 1.00 0.00 C ATOM 648 SG CYS A 44 13.742 -12.825 -12.791 1.00 0.00 S ATOM 0 H CYS A 44 14.988 -16.584 -14.586 1.00 0.00 H new ATOM 0 HA CYS A 44 16.147 -14.244 -13.508 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.870 -14.396 -14.628 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.260 -15.165 -13.176 1.00 0.00 H new ATOM 653 N VAL A 45 15.000 -16.594 -11.525 1.00 0.00 N ATOM 654 CA VAL A 45 14.966 -17.057 -10.179 1.00 0.00 C ATOM 655 C VAL A 45 16.357 -17.449 -9.782 1.00 0.00 C ATOM 656 O VAL A 45 16.780 -17.205 -8.684 1.00 0.00 O ATOM 657 CB VAL A 45 14.080 -18.257 -10.016 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.662 -19.153 -8.910 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.664 -17.766 -9.706 1.00 0.00 C ATOM 0 H VAL A 45 14.641 -17.255 -12.214 1.00 0.00 H new ATOM 0 HA VAL A 45 14.572 -16.254 -9.556 1.00 0.00 H new ATOM 0 HB VAL A 45 14.031 -18.858 -10.924 1.00 0.00 H new ATOM 0 HG11 VAL A 45 14.028 -20.030 -8.781 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.667 -19.470 -9.190 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.705 -18.595 -7.975 1.00 0.00 H new ATOM 0 HG21 VAL A 45 12.001 -18.622 -9.583 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.675 -17.181 -8.787 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.306 -17.145 -10.527 1.00 0.00 H new ATOM 669 N ASN A 46 17.073 -18.058 -10.686 1.00 0.00 N ATOM 670 CA ASN A 46 18.414 -18.501 -10.386 1.00 0.00 C ATOM 671 C ASN A 46 19.279 -17.304 -10.060 1.00 0.00 C ATOM 672 O ASN A 46 20.201 -17.401 -9.257 1.00 0.00 O ATOM 673 CB ASN A 46 19.053 -19.218 -11.547 1.00 0.00 C ATOM 674 CG ASN A 46 18.641 -20.674 -11.617 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.493 -21.341 -10.599 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.449 -21.182 -12.852 1.00 0.00 N ATOM 0 H ASN A 46 16.756 -18.260 -11.634 1.00 0.00 H new ATOM 0 HA ASN A 46 18.340 -19.189 -9.543 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.777 -18.719 -12.476 1.00 0.00 H new ATOM 0 HB3 ASN A 46 20.138 -19.153 -11.460 1.00 0.00 H new ATOM 0 HD21 ASN A 46 18.170 -22.156 -12.965 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.583 -20.592 -13.673 1.00 0.00 H new ATOM 683 N THR A 47 19.004 -16.168 -10.679 1.00 0.00 N ATOM 684 CA THR A 47 19.826 -14.996 -10.428 1.00 0.00 C ATOM 685 C THR A 47 19.184 -14.173 -9.337 1.00 0.00 C ATOM 686 O THR A 47 19.858 -13.707 -8.420 1.00 0.00 O ATOM 687 CB THR A 47 19.975 -14.110 -11.640 1.00 0.00 C ATOM 688 OG1 THR A 47 20.568 -14.844 -12.709 1.00 0.00 O ATOM 689 CG2 THR A 47 20.854 -12.911 -11.268 1.00 0.00 C ATOM 0 H THR A 47 18.240 -16.033 -11.341 1.00 0.00 H new ATOM 0 HA THR A 47 20.815 -15.357 -10.147 1.00 0.00 H new ATOM 0 HB THR A 47 18.996 -13.759 -11.966 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.903 -15.450 -13.098 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.970 -12.262 -12.136 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.385 -12.353 -10.458 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.834 -13.264 -10.946 1.00 0.00 H new ATOM 697 N GLY A 48 17.870 -13.981 -9.421 1.00 0.00 N ATOM 698 CA GLY A 48 17.186 -13.167 -8.436 1.00 0.00 C ATOM 699 C GLY A 48 17.143 -13.904 -7.108 1.00 0.00 C ATOM 700 O GLY A 48 17.324 -13.298 -6.053 1.00 0.00 O ATOM 0 H GLY A 48 17.272 -14.372 -10.149 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.700 -12.213 -8.318 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.174 -12.944 -8.773 1.00 0.00 H new ATOM 704 N CYS A 49 16.900 -15.231 -7.136 1.00 0.00 N ATOM 705 CA CYS A 49 16.806 -15.969 -5.884 1.00 0.00 C ATOM 706 C CYS A 49 17.282 -17.386 -6.128 1.00 0.00 C ATOM 707 O CYS A 49 16.504 -18.340 -6.106 1.00 0.00 O ATOM 708 CB CYS A 49 15.362 -16.039 -5.354 1.00 0.00 C ATOM 709 SG CYS A 49 14.157 -15.920 -6.712 1.00 0.00 S ATOM 0 H CYS A 49 16.771 -15.786 -7.982 1.00 0.00 H new ATOM 0 HA CYS A 49 17.417 -15.451 -5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.215 -16.975 -4.814 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.193 -15.231 -4.643 1.00 0.00 H new ATOM 714 N PRO A 50 18.574 -17.519 -6.354 1.00 0.00 N ATOM 715 CA PRO A 50 19.205 -18.820 -6.601 1.00 0.00 C ATOM 716 C PRO A 50 18.743 -19.875 -5.634 1.00 0.00 C ATOM 717 O PRO A 50 18.339 -20.974 -6.104 1.00 0.00 O ATOM 718 CB PRO A 50 20.723 -18.548 -6.415 1.00 0.00 C ATOM 719 CG PRO A 50 20.821 -17.085 -5.977 1.00 0.00 C ATOM 720 CD PRO A 50 19.526 -16.434 -6.408 1.00 0.00 C ATOM 721 OXT PRO A 50 18.784 -19.609 -4.400 1.00 0.00 O ATOM 0 HA PRO A 50 18.950 -19.203 -7.589 1.00 0.00 H new ATOM 0 HB2 PRO A 50 21.153 -19.213 -5.665 1.00 0.00 H new ATOM 0 HB3 PRO A 50 21.270 -18.718 -7.343 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.956 -17.009 -4.898 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.677 -16.595 -6.441 1.00 0.00 H new ATOM 0 HD2 PRO A 50 19.245 -15.619 -5.742 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.601 -16.014 -7.411 1.00 0.00 H new TER 729 PRO A 50