USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 303 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 5 ASN : amide:sc= 0.36 K(o=0.74,f=-2.1) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -159:sc= 0.381 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.0404 (180deg=-0.354) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.484 K(o=0.48,f=-5!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= -0.0247 (180deg=-0.205) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.187 X(o=-0.19,f=-0.014) USER MOD Single : A 34 HIS : no HD1:sc= -0.984 X(o=-0.98,f=-0.51) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.679 -7.236 2.268 1.00 0.00 N ATOM 11 CA VAL A 2 3.959 -7.824 1.137 1.00 0.00 C ATOM 12 C VAL A 2 4.057 -6.819 0.008 1.00 0.00 C ATOM 13 O VAL A 2 3.371 -5.811 0.069 1.00 0.00 O ATOM 14 CB VAL A 2 2.494 -8.154 1.545 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.660 -8.593 0.309 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.490 -9.277 2.622 1.00 0.00 C ATOM 0 HA VAL A 2 4.387 -8.773 0.815 1.00 0.00 H new ATOM 0 HB VAL A 2 2.037 -7.255 1.959 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.640 -8.818 0.620 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.646 -7.788 -0.425 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.108 -9.482 -0.136 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.463 -9.506 2.905 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.962 -10.172 2.216 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.042 -8.941 3.500 1.00 0.00 H new ATOM 26 N ILE A 3 4.912 -7.068 -1.014 1.00 0.00 N ATOM 27 CA ILE A 3 5.070 -6.106 -2.103 1.00 0.00 C ATOM 28 C ILE A 3 3.922 -6.356 -3.055 1.00 0.00 C ATOM 29 O ILE A 3 3.543 -7.508 -3.186 1.00 0.00 O ATOM 30 CB ILE A 3 6.435 -6.261 -2.848 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.641 -5.766 -1.991 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.439 -5.491 -4.204 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.793 -6.438 -0.601 1.00 0.00 C ATOM 0 H ILE A 3 5.484 -7.908 -1.097 1.00 0.00 H new ATOM 0 HA ILE A 3 5.063 -5.091 -1.706 1.00 0.00 H new ATOM 0 HB ILE A 3 6.550 -7.329 -3.032 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.558 -5.930 -2.557 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.544 -4.690 -1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.404 -5.622 -4.694 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.650 -5.882 -4.847 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.266 -4.431 -4.021 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.661 -6.022 -0.089 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.898 -6.253 -0.007 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.928 -7.512 -0.729 1.00 0.00 H new ATOM 45 N ILE A 4 3.387 -5.315 -3.730 1.00 0.00 N ATOM 46 CA ILE A 4 2.402 -5.517 -4.789 1.00 0.00 C ATOM 47 C ILE A 4 2.853 -4.692 -5.971 1.00 0.00 C ATOM 48 O ILE A 4 3.334 -3.589 -5.750 1.00 0.00 O ATOM 49 CB ILE A 4 0.947 -5.202 -4.336 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.740 -3.687 -4.022 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.586 -6.086 -3.113 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.716 -3.333 -3.611 1.00 0.00 C ATOM 0 H ILE A 4 3.625 -4.339 -3.555 1.00 0.00 H new ATOM 0 HA ILE A 4 2.357 -6.570 -5.066 1.00 0.00 H new ATOM 0 HB ILE A 4 0.274 -5.436 -5.161 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.417 -3.395 -3.219 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.014 -3.101 -4.899 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.433 -5.867 -2.794 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.662 -7.138 -3.389 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.275 -5.875 -2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.787 -2.265 -3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.397 -3.594 -4.421 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.987 -3.892 -2.715 1.00 0.00 H new ATOM 64 N ASN A 5 2.726 -5.215 -7.218 1.00 0.00 N ATOM 65 CA ASN A 5 3.274 -4.519 -8.380 1.00 0.00 C ATOM 66 C ASN A 5 2.129 -3.845 -9.094 1.00 0.00 C ATOM 67 O ASN A 5 1.790 -4.259 -10.191 1.00 0.00 O ATOM 68 CB ASN A 5 4.042 -5.531 -9.278 1.00 0.00 C ATOM 69 CG ASN A 5 5.246 -6.047 -8.519 1.00 0.00 C ATOM 70 OD1 ASN A 5 6.204 -5.300 -8.393 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.250 -7.293 -7.992 1.00 0.00 N ATOM 0 H ASN A 5 2.258 -6.097 -7.428 1.00 0.00 H new ATOM 0 HA ASN A 5 3.995 -3.754 -8.093 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.389 -6.358 -9.556 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.358 -5.049 -10.203 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.065 -7.626 -7.477 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.438 -7.899 -8.110 1.00 0.00 H new ATOM 78 N VAL A 6 1.529 -2.801 -8.472 1.00 0.00 N ATOM 79 CA VAL A 6 0.387 -2.111 -9.079 1.00 0.00 C ATOM 80 C VAL A 6 0.808 -0.692 -9.395 1.00 0.00 C ATOM 81 O VAL A 6 1.541 -0.134 -8.594 1.00 0.00 O ATOM 82 CB VAL A 6 -0.824 -2.170 -8.102 1.00 0.00 C ATOM 83 CG1 VAL A 6 -2.073 -1.461 -8.694 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.156 -3.649 -7.758 1.00 0.00 C ATOM 0 H VAL A 6 1.817 -2.430 -7.567 1.00 0.00 H new ATOM 0 HA VAL A 6 0.075 -2.589 -10.008 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.546 -1.641 -7.191 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.897 -1.523 -7.984 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.839 -0.414 -8.888 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.360 -1.948 -9.626 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.004 -3.682 -7.074 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.406 -4.188 -8.672 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.291 -4.116 -7.286 1.00 0.00 H new ATOM 94 N LYS A 7 0.388 -0.086 -10.538 1.00 0.00 N ATOM 95 CA LYS A 7 0.861 1.258 -10.857 1.00 0.00 C ATOM 96 C LYS A 7 0.170 2.184 -9.879 1.00 0.00 C ATOM 97 O LYS A 7 -0.890 2.675 -10.229 1.00 0.00 O ATOM 98 CB LYS A 7 0.576 1.663 -12.334 1.00 0.00 C ATOM 99 CG LYS A 7 1.256 3.024 -12.645 1.00 0.00 C ATOM 100 CD LYS A 7 0.960 3.527 -14.081 1.00 0.00 C ATOM 101 CE LYS A 7 1.747 4.834 -14.372 1.00 0.00 C ATOM 102 NZ LYS A 7 1.453 5.863 -13.352 1.00 0.00 N ATOM 0 H LYS A 7 -0.250 -0.498 -11.218 1.00 0.00 H new ATOM 0 HA LYS A 7 1.946 1.313 -10.763 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.951 0.895 -13.010 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.499 1.736 -12.500 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.914 3.769 -11.926 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.334 2.925 -12.514 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.236 2.761 -14.805 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.109 3.706 -14.197 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.817 4.624 -14.385 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.483 5.210 -15.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.791 6.788 -13.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.427 5.907 -13.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.934 5.618 -12.463 1.00 0.00 H new ATOM 116 N CYS A 8 0.724 2.462 -8.673 1.00 0.00 N ATOM 117 CA CYS A 8 0.022 3.389 -7.774 1.00 0.00 C ATOM 118 C CYS A 8 0.359 4.750 -8.268 1.00 0.00 C ATOM 119 O CYS A 8 1.342 4.870 -8.986 1.00 0.00 O ATOM 120 CB CYS A 8 0.467 3.484 -6.279 1.00 0.00 C ATOM 121 SG CYS A 8 1.713 4.790 -5.830 1.00 0.00 S ATOM 0 H CYS A 8 1.602 2.080 -8.322 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.007 3.029 -7.787 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.424 3.648 -5.673 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.876 2.516 -5.988 1.00 0.00 H new ATOM 126 N LYS A 9 -0.381 5.754 -7.746 1.00 0.00 N ATOM 127 CA LYS A 9 0.157 7.098 -7.747 1.00 0.00 C ATOM 128 C LYS A 9 0.173 7.715 -6.368 1.00 0.00 C ATOM 129 O LYS A 9 1.081 8.500 -6.121 1.00 0.00 O ATOM 130 CB LYS A 9 -0.647 7.899 -8.792 1.00 0.00 C ATOM 131 CG LYS A 9 -0.131 9.356 -8.958 1.00 0.00 C ATOM 132 CD LYS A 9 -0.611 10.013 -10.285 1.00 0.00 C ATOM 133 CE LYS A 9 -2.155 10.017 -10.446 1.00 0.00 C ATOM 134 NZ LYS A 9 -2.526 10.663 -11.722 1.00 0.00 N ATOM 0 H LYS A 9 -1.311 5.651 -7.339 1.00 0.00 H new ATOM 0 HA LYS A 9 1.210 7.099 -8.029 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.596 7.388 -9.753 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.696 7.921 -8.498 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.473 9.957 -8.115 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.959 9.357 -8.930 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.246 11.039 -10.327 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.166 9.482 -11.127 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.534 8.995 -10.422 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.615 10.548 -9.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.561 10.662 -11.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.178 11.643 -11.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.100 10.139 -12.513 1.00 0.00 H new ATOM 148 N ILE A 10 -0.793 7.410 -5.448 1.00 0.00 N ATOM 149 CA ILE A 10 -0.834 8.034 -4.118 1.00 0.00 C ATOM 150 C ILE A 10 -0.879 7.042 -2.943 1.00 0.00 C ATOM 151 O ILE A 10 -1.370 5.917 -3.007 1.00 0.00 O ATOM 152 CB ILE A 10 -1.988 9.099 -4.051 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.314 8.541 -4.650 1.00 0.00 C ATOM 154 CG2 ILE A 10 -1.563 10.420 -4.777 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.593 9.317 -4.228 1.00 0.00 C ATOM 0 H ILE A 10 -1.542 6.738 -5.617 1.00 0.00 H new ATOM 0 HA ILE A 10 0.121 8.543 -3.990 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.170 9.326 -3.001 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.240 8.554 -5.737 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.422 7.499 -4.350 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.375 11.144 -4.719 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.676 10.831 -4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.342 10.206 -5.822 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.466 8.859 -4.692 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.698 9.283 -3.144 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.513 10.355 -4.552 1.00 0.00 H new ATOM 167 N SER A 11 -0.321 7.495 -1.799 1.00 0.00 N ATOM 168 CA SER A 11 -0.227 6.638 -0.616 1.00 0.00 C ATOM 169 C SER A 11 -1.611 6.390 -0.079 1.00 0.00 C ATOM 170 O SER A 11 -1.820 5.301 0.430 1.00 0.00 O ATOM 171 CB SER A 11 0.669 7.227 0.508 1.00 0.00 C ATOM 172 OG SER A 11 2.050 7.266 0.106 1.00 0.00 O ATOM 0 H SER A 11 0.062 8.433 -1.678 1.00 0.00 H new ATOM 0 HA SER A 11 0.246 5.708 -0.932 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.331 8.233 0.756 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.567 6.625 1.411 1.00 0.00 H new ATOM 0 HG SER A 11 2.591 7.642 0.831 1.00 0.00 H new ATOM 178 N ARG A 12 -2.582 7.325 -0.173 1.00 0.00 N ATOM 179 CA ARG A 12 -3.924 7.003 0.316 1.00 0.00 C ATOM 180 C ARG A 12 -4.516 5.867 -0.500 1.00 0.00 C ATOM 181 O ARG A 12 -5.143 5.001 0.087 1.00 0.00 O ATOM 182 CB ARG A 12 -4.871 8.237 0.230 1.00 0.00 C ATOM 183 CG ARG A 12 -6.191 8.051 1.044 1.00 0.00 C ATOM 184 CD ARG A 12 -7.438 8.595 0.291 1.00 0.00 C ATOM 185 NE ARG A 12 -7.722 7.815 -0.915 1.00 0.00 N ATOM 186 CZ ARG A 12 -8.748 8.042 -1.699 1.00 0.00 C ATOM 187 NH1 ARG A 12 -9.630 8.993 -1.509 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.860 7.241 -2.726 1.00 0.00 N ATOM 0 H ARG A 12 -2.466 8.260 -0.563 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.833 6.705 1.361 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.345 9.118 0.598 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.118 8.426 -0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.334 6.992 1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.098 8.562 2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.303 8.570 0.953 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.274 9.638 0.020 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.088 7.054 -1.158 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.542 9.617 -0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.404 9.109 -2.163 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.174 6.501 -2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.634 7.356 -3.381 1.00 0.00 H new ATOM 202 N GLN A 13 -4.355 5.831 -1.842 1.00 0.00 N ATOM 203 CA GLN A 13 -5.055 4.812 -2.629 1.00 0.00 C ATOM 204 C GLN A 13 -4.508 3.428 -2.381 1.00 0.00 C ATOM 205 O GLN A 13 -5.293 2.505 -2.533 1.00 0.00 O ATOM 206 CB GLN A 13 -5.157 5.042 -4.167 1.00 0.00 C ATOM 207 CG GLN A 13 -3.902 4.565 -4.955 1.00 0.00 C ATOM 208 CD GLN A 13 -3.992 4.933 -6.416 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.256 5.813 -6.838 1.00 0.00 O ATOM 210 NE2 GLN A 13 -4.868 4.286 -7.210 1.00 0.00 N ATOM 0 H GLN A 13 -3.769 6.471 -2.378 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.074 4.910 -2.254 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.034 4.518 -4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.313 6.104 -4.357 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.007 5.011 -4.521 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.799 3.484 -4.857 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.466 3.557 -6.822 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.933 4.526 -8.199 1.00 0.00 H new ATOM 219 N CYS A 14 -3.212 3.243 -2.031 1.00 0.00 N ATOM 220 CA CYS A 14 -2.793 1.903 -1.581 1.00 0.00 C ATOM 221 C CYS A 14 -3.077 1.649 -0.112 1.00 0.00 C ATOM 222 O CYS A 14 -3.111 0.497 0.296 1.00 0.00 O ATOM 223 CB CYS A 14 -1.296 1.635 -1.802 1.00 0.00 C ATOM 224 SG CYS A 14 -0.922 1.650 -3.571 1.00 0.00 S ATOM 0 H CYS A 14 -2.483 3.957 -2.049 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.390 1.230 -2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.703 2.392 -1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.023 0.671 -1.372 1.00 0.00 H new ATOM 229 N LEU A 15 -3.268 2.697 0.723 1.00 0.00 N ATOM 230 CA LEU A 15 -3.604 2.493 2.125 1.00 0.00 C ATOM 231 C LEU A 15 -4.970 1.845 2.196 1.00 0.00 C ATOM 232 O LEU A 15 -5.135 0.983 3.046 1.00 0.00 O ATOM 233 CB LEU A 15 -3.531 3.847 2.886 1.00 0.00 C ATOM 234 CG LEU A 15 -4.102 3.840 4.328 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.427 2.776 5.238 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.943 5.249 4.964 1.00 0.00 C ATOM 0 H LEU A 15 -3.193 3.675 0.442 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.891 1.828 2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.489 4.163 2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.068 4.598 2.306 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.157 3.576 4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.867 2.818 6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.582 1.784 4.814 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.358 2.979 5.304 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.346 5.239 5.977 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.887 5.517 4.996 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.485 5.982 4.366 1.00 0.00 H new ATOM 248 N GLU A 16 -5.968 2.195 1.349 1.00 0.00 N ATOM 249 CA GLU A 16 -7.275 1.534 1.474 1.00 0.00 C ATOM 250 C GLU A 16 -7.151 0.014 1.446 1.00 0.00 C ATOM 251 O GLU A 16 -7.510 -0.585 2.447 1.00 0.00 O ATOM 252 CB GLU A 16 -8.387 2.023 0.497 1.00 0.00 C ATOM 253 CG GLU A 16 -8.965 3.426 0.848 1.00 0.00 C ATOM 254 CD GLU A 16 -7.911 4.503 0.871 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.214 4.628 1.916 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.773 5.231 -0.150 1.00 0.00 O ATOM 0 H GLU A 16 -5.896 2.895 0.611 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.622 1.848 2.458 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.981 2.051 -0.514 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.200 1.297 0.495 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.732 3.690 0.120 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.452 3.380 1.822 1.00 0.00 H new ATOM 263 N PRO A 17 -6.674 -0.703 0.399 1.00 0.00 N ATOM 264 CA PRO A 17 -6.629 -2.159 0.482 1.00 0.00 C ATOM 265 C PRO A 17 -5.629 -2.632 1.515 1.00 0.00 C ATOM 266 O PRO A 17 -5.844 -3.708 2.052 1.00 0.00 O ATOM 267 CB PRO A 17 -6.213 -2.523 -0.966 1.00 0.00 C ATOM 268 CG PRO A 17 -5.423 -1.285 -1.448 1.00 0.00 C ATOM 269 CD PRO A 17 -6.215 -0.101 -0.841 1.00 0.00 C ATOM 0 HA PRO A 17 -7.560 -2.626 0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.599 -3.423 -0.991 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.082 -2.712 -1.596 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.392 -1.303 -1.095 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.386 -1.229 -2.536 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.588 0.774 -0.671 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.040 0.217 -1.478 1.00 0.00 H new ATOM 277 N CYS A 18 -4.546 -1.879 1.828 1.00 0.00 N ATOM 278 CA CYS A 18 -3.596 -2.384 2.817 1.00 0.00 C ATOM 279 C CYS A 18 -4.323 -2.561 4.141 1.00 0.00 C ATOM 280 O CYS A 18 -4.271 -3.630 4.736 1.00 0.00 O ATOM 281 CB CYS A 18 -2.345 -1.479 3.028 1.00 0.00 C ATOM 282 SG CYS A 18 -1.233 -1.207 1.601 1.00 0.00 S ATOM 0 H CYS A 18 -4.325 -0.967 1.427 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.216 -3.330 2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.692 -0.505 3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.753 -1.910 3.835 1.00 0.00 H new ATOM 287 N LYS A 19 -5.017 -1.524 4.664 1.00 0.00 N ATOM 288 CA LYS A 19 -5.670 -1.674 5.964 1.00 0.00 C ATOM 289 C LYS A 19 -6.749 -2.731 5.880 1.00 0.00 C ATOM 290 O LYS A 19 -6.912 -3.483 6.828 1.00 0.00 O ATOM 291 CB LYS A 19 -6.234 -0.346 6.553 1.00 0.00 C ATOM 292 CG LYS A 19 -7.568 0.125 5.912 1.00 0.00 C ATOM 293 CD LYS A 19 -8.069 1.451 6.551 1.00 0.00 C ATOM 294 CE LYS A 19 -9.538 1.780 6.164 1.00 0.00 C ATOM 295 NZ LYS A 19 -9.734 1.936 4.710 1.00 0.00 N ATOM 0 H LYS A 19 -5.132 -0.613 4.220 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.895 -1.990 6.662 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.385 -0.474 7.625 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.488 0.439 6.428 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.428 0.266 4.840 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.326 -0.649 6.035 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.989 1.381 7.636 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.422 2.270 6.236 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.190 0.986 6.529 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.842 2.698 6.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.732 2.154 4.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.136 2.711 4.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.472 1.053 4.228 1.00 0.00 H new ATOM 309 N LYS A 20 -7.499 -2.796 4.754 1.00 0.00 N ATOM 310 CA LYS A 20 -8.613 -3.741 4.663 1.00 0.00 C ATOM 311 C LYS A 20 -8.122 -5.151 4.901 1.00 0.00 C ATOM 312 O LYS A 20 -8.693 -5.840 5.732 1.00 0.00 O ATOM 313 CB LYS A 20 -9.319 -3.648 3.281 1.00 0.00 C ATOM 314 CG LYS A 20 -10.559 -4.578 3.175 1.00 0.00 C ATOM 315 CD LYS A 20 -11.189 -4.592 1.752 1.00 0.00 C ATOM 316 CE LYS A 20 -11.754 -3.216 1.307 1.00 0.00 C ATOM 317 NZ LYS A 20 -12.691 -2.682 2.316 1.00 0.00 N ATOM 0 H LYS A 20 -7.352 -2.220 3.925 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.339 -3.480 5.433 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.627 -2.618 3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.608 -3.907 2.497 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.270 -5.593 3.448 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.310 -4.256 3.896 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.436 -4.915 1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.991 -5.330 1.726 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.935 -2.513 1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.264 -3.320 0.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.183 -1.852 1.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.388 -3.413 2.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.163 -2.404 3.168 1.00 0.00 H new ATOM 331 N ALA A 21 -7.070 -5.600 4.179 1.00 0.00 N ATOM 332 CA ALA A 21 -6.594 -6.972 4.362 1.00 0.00 C ATOM 333 C ALA A 21 -6.213 -7.191 5.810 1.00 0.00 C ATOM 334 O ALA A 21 -6.637 -8.174 6.398 1.00 0.00 O ATOM 335 CB ALA A 21 -5.370 -7.271 3.455 1.00 0.00 C ATOM 0 H ALA A 21 -6.557 -5.049 3.491 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.401 -7.649 4.082 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.041 -8.298 3.615 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.650 -7.138 2.410 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.558 -6.587 3.702 1.00 0.00 H new ATOM 341 N GLY A 22 -5.413 -6.262 6.381 1.00 0.00 N ATOM 342 CA GLY A 22 -4.999 -6.353 7.786 1.00 0.00 C ATOM 343 C GLY A 22 -3.536 -5.990 7.930 1.00 0.00 C ATOM 344 O GLY A 22 -2.757 -6.762 8.477 1.00 0.00 O ATOM 0 H GLY A 22 -5.047 -5.448 5.888 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.608 -5.685 8.395 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.168 -7.364 8.157 1.00 0.00 H new ATOM 348 N MET A 23 -3.156 -4.797 7.417 1.00 0.00 N ATOM 349 CA MET A 23 -1.753 -4.424 7.326 1.00 0.00 C ATOM 350 C MET A 23 -1.550 -3.263 8.252 1.00 0.00 C ATOM 351 O MET A 23 -2.450 -2.448 8.368 1.00 0.00 O ATOM 352 CB MET A 23 -1.401 -4.054 5.870 1.00 0.00 C ATOM 353 CG MET A 23 -1.781 -5.207 4.901 1.00 0.00 C ATOM 354 SD MET A 23 -0.350 -6.266 4.511 1.00 0.00 S ATOM 355 CE MET A 23 -1.143 -7.305 3.246 1.00 0.00 C ATOM 0 H MET A 23 -3.805 -4.092 7.067 1.00 0.00 H new ATOM 0 HA MET A 23 -1.100 -5.248 7.612 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.928 -3.144 5.584 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.334 -3.843 5.791 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.569 -5.812 5.348 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.185 -4.788 3.979 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.424 -8.034 2.871 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.994 -7.827 3.685 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.487 -6.678 2.423 1.00 0.00 H new ATOM 365 N ARG A 24 -0.392 -3.196 8.928 1.00 0.00 N ATOM 366 CA ARG A 24 -0.235 -2.187 9.950 1.00 0.00 C ATOM 367 C ARG A 24 0.173 -0.909 9.258 1.00 0.00 C ATOM 368 O ARG A 24 -0.185 0.124 9.805 1.00 0.00 O ATOM 369 CB ARG A 24 0.767 -2.696 11.014 1.00 0.00 C ATOM 370 CG ARG A 24 0.641 -1.997 12.394 1.00 0.00 C ATOM 371 CD ARG A 24 1.554 -2.659 13.473 1.00 0.00 C ATOM 372 NE ARG A 24 2.713 -1.827 13.783 1.00 0.00 N ATOM 373 CZ ARG A 24 2.636 -0.717 14.477 1.00 0.00 C ATOM 374 NH1 ARG A 24 1.528 -0.221 14.975 1.00 0.00 N ATOM 375 NH2 ARG A 24 3.768 -0.089 14.658 1.00 0.00 N ATOM 0 H ARG A 24 0.411 -3.808 8.784 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.156 -1.981 10.495 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.623 -3.768 11.148 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.781 -2.555 10.639 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.905 -0.944 12.292 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.397 -2.034 12.725 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.977 -2.832 14.381 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.890 -3.633 13.118 1.00 0.00 H new ATOM 0 HE ARG A 24 3.628 -2.124 13.443 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.642 -0.707 14.832 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.552 0.650 15.505 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.631 -0.470 14.269 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.789 0.782 15.188 1.00 0.00 H new ATOM 389 N PHE A 25 0.878 -0.948 8.085 1.00 0.00 N ATOM 390 CA PHE A 25 1.234 0.295 7.391 1.00 0.00 C ATOM 391 C PHE A 25 0.825 0.284 5.931 1.00 0.00 C ATOM 392 O PHE A 25 0.615 -0.786 5.382 1.00 0.00 O ATOM 393 CB PHE A 25 2.763 0.576 7.413 1.00 0.00 C ATOM 394 CG PHE A 25 3.411 0.326 8.781 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.798 0.770 9.962 1.00 0.00 C ATOM 396 CD2 PHE A 25 4.634 -0.350 8.874 1.00 0.00 C ATOM 397 CE1 PHE A 25 3.302 0.389 11.202 1.00 0.00 C ATOM 398 CE2 PHE A 25 5.183 -0.670 10.115 1.00 0.00 C ATOM 399 CZ PHE A 25 4.525 -0.290 11.286 1.00 0.00 C ATOM 0 H PHE A 25 1.194 -1.803 7.627 1.00 0.00 H new ATOM 0 HA PHE A 25 0.693 1.068 7.937 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.251 -0.053 6.668 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.939 1.611 7.120 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.930 1.411 9.909 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.159 -0.627 7.972 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.749 0.617 12.101 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.116 -1.211 10.170 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.955 -0.518 12.250 1.00 0.00 H new ATOM 409 N GLY A 26 0.748 1.490 5.307 1.00 0.00 N ATOM 410 CA GLY A 26 0.453 1.621 3.879 1.00 0.00 C ATOM 411 C GLY A 26 1.470 2.580 3.298 1.00 0.00 C ATOM 412 O GLY A 26 1.428 3.737 3.684 1.00 0.00 O ATOM 0 H GLY A 26 0.889 2.380 5.784 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.511 0.652 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.559 1.996 3.728 1.00 0.00 H new ATOM 416 N LYS A 27 2.391 2.131 2.410 1.00 0.00 N ATOM 417 CA LYS A 27 3.458 3.002 1.905 1.00 0.00 C ATOM 418 C LYS A 27 3.439 2.890 0.397 1.00 0.00 C ATOM 419 O LYS A 27 3.550 1.757 -0.041 1.00 0.00 O ATOM 420 CB LYS A 27 4.800 2.464 2.479 1.00 0.00 C ATOM 421 CG LYS A 27 6.076 3.171 1.940 1.00 0.00 C ATOM 422 CD LYS A 27 6.250 4.653 2.379 1.00 0.00 C ATOM 423 CE LYS A 27 6.388 4.829 3.917 1.00 0.00 C ATOM 424 NZ LYS A 27 6.795 6.211 4.243 1.00 0.00 N ATOM 0 H LYS A 27 2.409 1.181 2.038 1.00 0.00 H new ATOM 0 HA LYS A 27 3.332 4.045 2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.779 2.563 3.564 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.872 1.399 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.950 2.607 2.267 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.061 3.131 0.851 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.133 5.067 1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.394 5.230 2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.440 4.598 4.402 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.124 4.125 4.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.883 6.313 5.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.711 6.418 3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.078 6.877 3.889 1.00 0.00 H new ATOM 438 N CYS A 28 3.311 3.990 -0.397 1.00 0.00 N ATOM 439 CA CYS A 28 3.475 3.883 -1.849 1.00 0.00 C ATOM 440 C CYS A 28 4.754 4.596 -2.220 1.00 0.00 C ATOM 441 O CYS A 28 4.995 5.655 -1.663 1.00 0.00 O ATOM 442 CB CYS A 28 2.382 4.461 -2.797 1.00 0.00 C ATOM 443 SG CYS A 28 2.899 3.885 -4.467 1.00 0.00 S ATOM 0 H CYS A 28 3.101 4.928 -0.056 1.00 0.00 H new ATOM 0 HA CYS A 28 3.436 2.806 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.390 4.092 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.341 5.549 -2.744 1.00 0.00 H new ATOM 448 N MET A 29 5.539 4.040 -3.174 1.00 0.00 N ATOM 449 CA MET A 29 6.640 4.770 -3.778 1.00 0.00 C ATOM 450 C MET A 29 6.263 4.963 -5.230 1.00 0.00 C ATOM 451 O MET A 29 5.794 3.995 -5.807 1.00 0.00 O ATOM 452 CB MET A 29 7.923 3.919 -3.673 1.00 0.00 C ATOM 453 CG MET A 29 8.324 3.707 -2.192 1.00 0.00 C ATOM 454 SD MET A 29 9.864 2.733 -2.156 1.00 0.00 S ATOM 455 CE MET A 29 10.394 3.038 -0.443 1.00 0.00 C ATOM 0 H MET A 29 5.418 3.092 -3.529 1.00 0.00 H new ATOM 0 HA MET A 29 6.821 5.726 -3.287 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.764 2.953 -4.153 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.736 4.411 -4.207 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.469 4.667 -1.696 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.532 3.186 -1.654 1.00 0.00 H new ATOM 0 HE1 MET A 29 11.329 2.511 -0.252 1.00 0.00 H new ATOM 0 HE2 MET A 29 10.544 4.107 -0.293 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.628 2.679 0.244 1.00 0.00 H new ATOM 465 N ASN A 30 6.452 6.176 -5.806 1.00 0.00 N ATOM 466 CA ASN A 30 5.944 6.460 -7.147 1.00 0.00 C ATOM 467 C ASN A 30 6.273 5.320 -8.084 1.00 0.00 C ATOM 468 O ASN A 30 7.380 5.284 -8.598 1.00 0.00 O ATOM 469 CB ASN A 30 6.509 7.805 -7.680 1.00 0.00 C ATOM 470 CG ASN A 30 5.941 8.119 -9.045 1.00 0.00 C ATOM 471 OD1 ASN A 30 4.986 8.876 -9.126 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.500 7.551 -10.136 1.00 0.00 N ATOM 0 H ASN A 30 6.944 6.952 -5.363 1.00 0.00 H new ATOM 0 HA ASN A 30 4.860 6.556 -7.094 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.265 8.609 -6.985 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.596 7.752 -7.736 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.125 7.750 -11.063 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.297 6.923 -10.032 1.00 0.00 H new ATOM 479 N GLY A 31 5.325 4.377 -8.300 1.00 0.00 N ATOM 480 CA GLY A 31 5.605 3.215 -9.134 1.00 0.00 C ATOM 481 C GLY A 31 4.862 2.030 -8.566 1.00 0.00 C ATOM 482 O GLY A 31 3.879 1.613 -9.161 1.00 0.00 O ATOM 0 H GLY A 31 4.383 4.408 -7.911 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.292 3.402 -10.161 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.676 3.015 -9.158 1.00 0.00 H new ATOM 486 N LYS A 32 5.298 1.498 -7.400 1.00 0.00 N ATOM 487 CA LYS A 32 4.710 0.267 -6.859 1.00 0.00 C ATOM 488 C LYS A 32 4.255 0.508 -5.445 1.00 0.00 C ATOM 489 O LYS A 32 4.561 1.574 -4.937 1.00 0.00 O ATOM 490 CB LYS A 32 5.799 -0.837 -6.894 1.00 0.00 C ATOM 491 CG LYS A 32 6.170 -1.189 -8.360 1.00 0.00 C ATOM 492 CD LYS A 32 7.459 -2.052 -8.421 1.00 0.00 C ATOM 493 CE LYS A 32 7.897 -2.372 -9.877 1.00 0.00 C ATOM 494 NZ LYS A 32 6.957 -3.264 -10.584 1.00 0.00 N ATOM 0 H LYS A 32 6.042 1.900 -6.830 1.00 0.00 H new ATOM 0 HA LYS A 32 3.848 -0.042 -7.450 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.686 -0.498 -6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.439 -1.728 -6.380 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.346 -1.728 -8.827 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.316 -0.272 -8.931 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.267 -1.528 -7.910 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.293 -2.985 -7.882 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.992 -1.440 -10.434 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.884 -2.835 -9.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.445 -3.722 -11.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.608 -3.991 -9.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.155 -2.708 -10.943 1.00 0.00 H new ATOM 508 N CYS A 33 3.541 -0.455 -4.808 1.00 0.00 N ATOM 509 CA CYS A 33 3.087 -0.251 -3.434 1.00 0.00 C ATOM 510 C CYS A 33 3.608 -1.325 -2.515 1.00 0.00 C ATOM 511 O CYS A 33 3.919 -2.412 -2.978 1.00 0.00 O ATOM 512 CB CYS A 33 1.541 -0.146 -3.335 1.00 0.00 C ATOM 513 SG CYS A 33 1.101 1.597 -3.557 1.00 0.00 S ATOM 0 H CYS A 33 3.280 -1.351 -5.220 1.00 0.00 H new ATOM 0 HA CYS A 33 3.500 0.704 -3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.065 -0.762 -4.098 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.193 -0.510 -2.368 1.00 0.00 H new ATOM 518 N HIS A 34 3.702 -0.999 -1.202 1.00 0.00 N ATOM 519 CA HIS A 34 4.223 -1.933 -0.210 1.00 0.00 C ATOM 520 C HIS A 34 3.206 -1.938 0.910 1.00 0.00 C ATOM 521 O HIS A 34 3.035 -0.886 1.505 1.00 0.00 O ATOM 522 CB HIS A 34 5.594 -1.397 0.285 1.00 0.00 C ATOM 523 CG HIS A 34 6.617 -1.400 -0.824 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.644 -2.218 -0.859 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.639 -0.588 -1.902 1.00 0.00 C ATOM 526 CE1 HIS A 34 8.348 -1.991 -1.923 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.821 -1.058 -2.575 1.00 0.00 N ATOM 0 H HIS A 34 3.421 -0.096 -0.820 1.00 0.00 H new ATOM 0 HA HIS A 34 4.373 -2.940 -0.599 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.474 -0.384 0.669 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.950 -2.011 1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.956 0.200 -2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.246 -2.521 -2.204 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.179 -0.686 -3.455 1.00 0.00 H new ATOM 535 N CYS A 35 2.522 -3.070 1.208 1.00 0.00 N ATOM 536 CA CYS A 35 1.623 -3.114 2.359 1.00 0.00 C ATOM 537 C CYS A 35 2.354 -3.895 3.430 1.00 0.00 C ATOM 538 O CYS A 35 2.784 -4.991 3.106 1.00 0.00 O ATOM 539 CB CYS A 35 0.283 -3.827 2.065 1.00 0.00 C ATOM 540 SG CYS A 35 -0.833 -3.053 0.847 1.00 0.00 S ATOM 0 H CYS A 35 2.581 -3.938 0.675 1.00 0.00 H new ATOM 0 HA CYS A 35 1.374 -2.094 2.650 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.508 -4.837 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.260 -3.924 3.005 1.00 0.00 H new ATOM 545 N THR A 36 2.520 -3.380 4.675 1.00 0.00 N ATOM 546 CA THR A 36 3.325 -4.095 5.669 1.00 0.00 C ATOM 547 C THR A 36 2.394 -4.814 6.622 1.00 0.00 C ATOM 548 O THR A 36 1.585 -4.104 7.203 1.00 0.00 O ATOM 549 CB THR A 36 4.242 -3.099 6.422 1.00 0.00 C ATOM 550 OG1 THR A 36 4.946 -2.345 5.419 1.00 0.00 O ATOM 551 CG2 THR A 36 5.239 -3.837 7.357 1.00 0.00 C ATOM 0 H THR A 36 2.117 -2.500 4.997 1.00 0.00 H new ATOM 0 HA THR A 36 3.965 -4.829 5.180 1.00 0.00 H new ATOM 0 HB THR A 36 3.649 -2.445 7.062 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.540 -1.698 5.853 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.866 -3.107 7.869 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.685 -4.419 8.093 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.867 -4.504 6.766 1.00 0.00 H new ATOM 559 N PRO A 37 2.452 -6.164 6.808 1.00 0.00 N ATOM 560 CA PRO A 37 1.404 -6.862 7.539 1.00 0.00 C ATOM 561 C PRO A 37 1.443 -6.587 9.021 1.00 0.00 C ATOM 562 O PRO A 37 2.512 -6.255 9.509 1.00 0.00 O ATOM 563 CB PRO A 37 1.748 -8.338 7.220 1.00 0.00 C ATOM 564 CG PRO A 37 3.279 -8.311 7.025 1.00 0.00 C ATOM 565 CD PRO A 37 3.517 -6.990 6.257 1.00 0.00 C ATOM 0 HA PRO A 37 0.397 -6.559 7.253 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.458 -9.004 8.033 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.234 -8.686 6.324 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.806 -8.322 7.979 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.628 -9.174 6.458 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.506 -6.572 6.448 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.427 -7.116 5.178 1.00 0.00 H new ATOM 573 N LYS A 38 0.307 -6.736 9.750 1.00 0.00 N ATOM 574 CA LYS A 38 0.366 -6.649 11.212 1.00 0.00 C ATOM 575 C LYS A 38 0.756 -7.998 11.754 1.00 0.00 C ATOM 576 O LYS A 38 0.974 -8.940 11.010 1.00 0.00 O ATOM 577 CB LYS A 38 -0.998 -6.208 11.817 1.00 0.00 C ATOM 578 CG LYS A 38 -0.920 -6.067 13.362 1.00 0.00 C ATOM 579 CD LYS A 38 -2.188 -5.444 14.018 1.00 0.00 C ATOM 580 CE LYS A 38 -3.500 -6.244 13.773 1.00 0.00 C ATOM 581 NZ LYS A 38 -4.278 -5.713 12.633 1.00 0.00 N ATOM 582 OXT LYS A 38 0.865 -8.166 13.069 1.00 0.00 O ATOM 0 H LYS A 38 -0.619 -6.910 9.360 1.00 0.00 H new ATOM 0 HA LYS A 38 1.103 -5.896 11.490 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.300 -5.257 11.379 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.765 -6.937 11.556 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.748 -7.052 13.796 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.056 -5.452 13.615 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.023 -5.362 15.092 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.318 -4.431 13.637 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.256 -7.290 13.587 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.114 -6.215 14.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.142 -6.278 12.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.535 -4.723 12.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.704 -5.764 11.767 1.00 0.00 H new