USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.186 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot -114:sc= 1.07 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -33:sc= 0.281 USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= 0.346 (180deg=0.0711) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0525 USER MOD Single : A 25 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.23) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.308 X(o=-0.31,f=-0.0083) USER MOD Single : A 34 LYS NZ :NH3+ 162:sc= 0.975 (180deg=0.769) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 8:sc= -0.0467 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.890 6.590 2.097 1.00 0.00 N ATOM 2 CA ALA A 1 -1.979 5.720 2.525 1.00 0.00 C ATOM 3 C ALA A 1 -2.343 4.719 1.434 1.00 0.00 C ATOM 4 O ALA A 1 -3.380 4.845 0.785 1.00 0.00 O ATOM 5 CB ALA A 1 -3.195 6.549 2.911 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.662 7.261 2.858 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.051 6.015 1.880 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.179 7.115 1.247 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.643 5.160 3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.001 5.887 3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.933 7.220 3.729 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.524 7.135 2.052 1.00 0.00 H new ATOM 11 N ALA A 2 -1.482 3.726 1.237 1.00 0.00 N ATOM 12 CA ALA A 2 -1.714 2.703 0.225 1.00 0.00 C ATOM 13 C ALA A 2 -2.814 1.740 0.660 1.00 0.00 C ATOM 14 O ALA A 2 -2.959 1.442 1.846 1.00 0.00 O ATOM 15 CB ALA A 2 -0.428 1.943 -0.061 1.00 0.00 C ATOM 0 H ALA A 2 -0.617 3.608 1.765 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.041 3.199 -0.689 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.616 1.182 -0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.331 2.636 -0.423 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.077 1.465 0.854 1.00 0.00 H new ATOM 21 N CYS A 3 -3.588 1.258 -0.306 1.00 0.00 N ATOM 22 CA CYS A 3 -4.676 0.330 -0.024 1.00 0.00 C ATOM 23 C CYS A 3 -4.377 -1.051 -0.601 1.00 0.00 C ATOM 24 O CYS A 3 -4.064 -1.186 -1.784 1.00 0.00 O ATOM 25 CB CYS A 3 -5.990 0.862 -0.598 1.00 0.00 C ATOM 26 SG CYS A 3 -7.367 -0.330 -0.533 1.00 0.00 S ATOM 0 H CYS A 3 -3.482 1.495 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.771 0.239 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.275 1.761 -0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.828 1.158 -1.635 1.00 0.00 H new ATOM 31 N SER A 4 -4.477 -2.073 0.242 1.00 0.00 N ATOM 32 CA SER A 4 -4.215 -3.443 -0.183 1.00 0.00 C ATOM 33 C SER A 4 -4.511 -4.428 0.944 1.00 0.00 C ATOM 34 O SER A 4 -5.032 -4.049 1.993 1.00 0.00 O ATOM 35 CB SER A 4 -2.760 -3.590 -0.634 1.00 0.00 C ATOM 36 OG SER A 4 -2.551 -4.829 -1.289 1.00 0.00 O ATOM 0 H SER A 4 -4.738 -1.979 1.224 1.00 0.00 H new ATOM 0 HA SER A 4 -4.873 -3.669 -1.022 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.500 -2.772 -1.306 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.099 -3.516 0.230 1.00 0.00 H new ATOM 0 HG SER A 4 -1.614 -4.897 -1.569 1.00 0.00 H new ATOM 42 N ASP A 5 -4.176 -5.693 0.719 1.00 0.00 N ATOM 43 CA ASP A 5 -4.404 -6.734 1.714 1.00 0.00 C ATOM 44 C ASP A 5 -3.113 -7.074 2.452 1.00 0.00 C ATOM 45 O ASP A 5 -2.068 -7.277 1.833 1.00 0.00 O ATOM 46 CB ASP A 5 -4.973 -7.989 1.050 1.00 0.00 C ATOM 47 CG ASP A 5 -5.922 -7.664 -0.085 1.00 0.00 C ATOM 48 OD1 ASP A 5 -7.120 -7.438 0.188 1.00 0.00 O ATOM 49 OD2 ASP A 5 -5.468 -7.634 -1.248 1.00 0.00 O ATOM 0 H ASP A 5 -3.745 -6.023 -0.145 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.126 -6.357 2.438 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.153 -8.599 0.671 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.496 -8.586 1.797 1.00 0.00 H new ATOM 54 N ARG A 6 -3.192 -7.133 3.777 1.00 0.00 N ATOM 55 CA ARG A 6 -2.029 -7.446 4.599 1.00 0.00 C ATOM 56 C ARG A 6 -2.241 -8.746 5.369 1.00 0.00 C ATOM 57 O ARG A 6 -1.283 -9.412 5.758 1.00 0.00 O ATOM 58 CB ARG A 6 -1.745 -6.303 5.574 1.00 0.00 C ATOM 59 CG ARG A 6 -2.994 -5.570 6.034 1.00 0.00 C ATOM 60 CD ARG A 6 -3.385 -4.470 5.060 1.00 0.00 C ATOM 61 NE ARG A 6 -2.824 -3.177 5.440 1.00 0.00 N ATOM 62 CZ ARG A 6 -1.699 -2.685 4.932 1.00 0.00 C ATOM 63 NH1 ARG A 6 -1.019 -3.376 4.027 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.252 -1.500 5.329 1.00 0.00 N ATOM 0 H ARG A 6 -4.049 -6.968 4.305 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.171 -7.572 3.938 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.226 -6.701 6.446 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.070 -5.591 5.099 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.817 -6.278 6.134 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.822 -5.140 7.021 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.043 -4.734 4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.471 -4.395 5.016 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.323 -2.620 6.134 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.359 -4.287 3.720 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.156 -2.996 3.638 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.772 -0.966 6.025 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.388 -1.124 4.938 1.00 0.00 H new ATOM 78 N ALA A 7 -3.504 -9.099 5.587 1.00 0.00 N ATOM 79 CA ALA A 7 -3.842 -10.319 6.309 1.00 0.00 C ATOM 80 C ALA A 7 -3.178 -11.536 5.673 1.00 0.00 C ATOM 81 O ALA A 7 -2.477 -11.418 4.668 1.00 0.00 O ATOM 82 CB ALA A 7 -5.352 -10.503 6.356 1.00 0.00 C ATOM 0 H ALA A 7 -4.309 -8.557 5.274 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.466 -10.225 7.328 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.590 -11.418 6.898 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.807 -9.652 6.863 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.742 -10.571 5.340 1.00 0.00 H new ATOM 88 N HIS A 8 -3.403 -12.704 6.266 1.00 0.00 N ATOM 89 CA HIS A 8 -2.825 -13.943 5.757 1.00 0.00 C ATOM 90 C HIS A 8 -3.197 -14.154 4.293 1.00 0.00 C ATOM 91 O HIS A 8 -2.499 -14.852 3.559 1.00 0.00 O ATOM 92 CB HIS A 8 -3.299 -15.132 6.593 1.00 0.00 C ATOM 93 CG HIS A 8 -2.403 -15.446 7.751 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.716 -16.635 7.871 1.00 0.00 N ATOM 95 CD2 HIS A 8 -2.082 -14.715 8.845 1.00 0.00 C ATOM 96 CE1 HIS A 8 -1.013 -16.624 8.989 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.217 -15.470 9.598 1.00 0.00 N ATOM 0 H HIS A 8 -3.981 -12.819 7.099 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.740 -13.867 5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.302 -14.926 6.966 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.371 -16.010 5.952 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.440 -13.724 9.081 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.379 -17.423 9.345 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.800 -15.186 10.484 1.00 0.00 H new ATOM 105 N GLY A 9 -4.304 -13.547 3.875 1.00 0.00 N ATOM 106 CA GLY A 9 -4.750 -13.682 2.500 1.00 0.00 C ATOM 107 C GLY A 9 -6.108 -14.347 2.394 1.00 0.00 C ATOM 108 O GLY A 9 -7.057 -13.758 1.875 1.00 0.00 O ATOM 0 H GLY A 9 -4.900 -12.965 4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.794 -12.696 2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.019 -14.265 1.940 1.00 0.00 H new ATOM 112 N HIS A 10 -6.203 -15.578 2.886 1.00 0.00 N ATOM 113 CA HIS A 10 -7.455 -16.325 2.843 1.00 0.00 C ATOM 114 C HIS A 10 -8.435 -15.802 3.889 1.00 0.00 C ATOM 115 O HIS A 10 -9.637 -16.058 3.810 1.00 0.00 O ATOM 116 CB HIS A 10 -7.194 -17.814 3.070 1.00 0.00 C ATOM 117 CG HIS A 10 -6.573 -18.500 1.893 1.00 0.00 C ATOM 118 ND1 HIS A 10 -5.223 -18.442 1.614 1.00 0.00 N ATOM 119 CD2 HIS A 10 -7.124 -19.263 0.920 1.00 0.00 C ATOM 120 CE1 HIS A 10 -4.972 -19.139 0.520 1.00 0.00 C ATOM 121 NE2 HIS A 10 -6.108 -19.647 0.080 1.00 0.00 N ATOM 0 H HIS A 10 -5.428 -16.080 3.319 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.897 -16.189 1.856 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.541 -17.932 3.935 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.136 -18.307 3.312 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.168 -19.521 0.823 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.002 -19.271 0.063 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.214 -20.231 -0.750 1.00 0.00 H new ATOM 129 N ILE A 11 -7.914 -15.071 4.868 1.00 0.00 N ATOM 130 CA ILE A 11 -8.743 -14.513 5.929 1.00 0.00 C ATOM 131 C ILE A 11 -9.718 -13.479 5.378 1.00 0.00 C ATOM 132 O ILE A 11 -10.915 -13.522 5.667 1.00 0.00 O ATOM 133 CB ILE A 11 -7.885 -13.859 7.029 1.00 0.00 C ATOM 134 CG1 ILE A 11 -6.976 -14.900 7.684 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.774 -13.194 8.069 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.512 -15.430 8.996 1.00 0.00 C ATOM 0 H ILE A 11 -6.921 -14.851 4.949 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.303 -15.342 6.361 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.258 -13.093 6.573 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.836 -15.733 6.995 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.994 -14.458 7.854 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.153 -12.737 8.839 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.383 -12.427 7.590 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.424 -13.942 8.523 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.816 -16.164 9.403 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.626 -14.607 9.702 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.480 -15.902 8.829 1.00 0.00 H new ATOM 148 N CYS A 12 -9.200 -12.550 4.582 1.00 0.00 N ATOM 149 CA CYS A 12 -10.024 -11.504 3.988 1.00 0.00 C ATOM 150 C CYS A 12 -11.163 -12.108 3.171 1.00 0.00 C ATOM 151 O CYS A 12 -12.327 -11.753 3.354 1.00 0.00 O ATOM 152 CB CYS A 12 -9.171 -10.596 3.100 1.00 0.00 C ATOM 153 SG CYS A 12 -7.660 -9.976 3.906 1.00 0.00 S ATOM 0 H CYS A 12 -8.212 -12.500 4.333 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.453 -10.911 4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.891 -11.144 2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.775 -9.746 2.781 1.00 0.00 H new ATOM 158 N GLU A 13 -10.818 -13.022 2.270 1.00 0.00 N ATOM 159 CA GLU A 13 -11.812 -13.674 1.425 1.00 0.00 C ATOM 160 C GLU A 13 -12.756 -14.534 2.260 1.00 0.00 C ATOM 161 O GLU A 13 -13.972 -14.501 2.074 1.00 0.00 O ATOM 162 CB GLU A 13 -11.125 -14.536 0.363 1.00 0.00 C ATOM 163 CG GLU A 13 -10.254 -15.637 0.943 1.00 0.00 C ATOM 164 CD GLU A 13 -9.417 -16.335 -0.111 1.00 0.00 C ATOM 165 OE1 GLU A 13 -8.379 -15.769 -0.513 1.00 0.00 O ATOM 166 OE2 GLU A 13 -9.799 -17.446 -0.533 1.00 0.00 O ATOM 0 H GLU A 13 -9.859 -13.328 2.106 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.396 -12.898 0.931 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -11.885 -14.985 -0.276 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.512 -13.896 -0.272 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.596 -15.213 1.702 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.887 -16.370 1.443 1.00 0.00 H new ATOM 173 N SER A 14 -12.187 -15.304 3.182 1.00 0.00 N ATOM 174 CA SER A 14 -12.976 -16.177 4.043 1.00 0.00 C ATOM 175 C SER A 14 -14.103 -15.400 4.718 1.00 0.00 C ATOM 176 O SER A 14 -15.234 -15.876 4.806 1.00 0.00 O ATOM 177 CB SER A 14 -12.083 -16.826 5.103 1.00 0.00 C ATOM 178 OG SER A 14 -12.825 -17.717 5.918 1.00 0.00 O ATOM 0 H SER A 14 -11.182 -15.341 3.352 1.00 0.00 H new ATOM 0 HA SER A 14 -13.417 -16.957 3.422 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.269 -17.364 4.617 1.00 0.00 H new ATOM 0 HB3 SER A 14 -11.629 -16.053 5.723 1.00 0.00 H new ATOM 0 HG SER A 14 -12.863 -17.369 6.833 1.00 0.00 H new ATOM 184 N PHE A 15 -13.784 -14.200 5.192 1.00 0.00 N ATOM 185 CA PHE A 15 -14.767 -13.356 5.860 1.00 0.00 C ATOM 186 C PHE A 15 -14.863 -11.992 5.183 1.00 0.00 C ATOM 187 O PHE A 15 -14.869 -10.955 5.847 1.00 0.00 O ATOM 188 CB PHE A 15 -14.403 -13.181 7.336 1.00 0.00 C ATOM 189 CG PHE A 15 -14.183 -14.480 8.057 1.00 0.00 C ATOM 190 CD1 PHE A 15 -12.930 -15.072 8.079 1.00 0.00 C ATOM 191 CD2 PHE A 15 -15.229 -15.109 8.713 1.00 0.00 C ATOM 192 CE1 PHE A 15 -12.726 -16.267 8.742 1.00 0.00 C ATOM 193 CE2 PHE A 15 -15.030 -16.304 9.377 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.776 -16.884 9.393 1.00 0.00 C ATOM 0 H PHE A 15 -12.852 -13.790 5.126 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.738 -13.847 5.788 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.499 -12.576 7.410 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.199 -12.628 7.835 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -12.104 -14.594 7.573 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -16.211 -14.660 8.705 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.745 -16.719 8.751 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.854 -16.785 9.883 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.617 -17.817 9.913 1.00 0.00 H new ATOM 204 N LYS A 16 -14.936 -12.001 3.856 1.00 0.00 N ATOM 205 CA LYS A 16 -15.032 -10.766 3.086 1.00 0.00 C ATOM 206 C LYS A 16 -16.403 -10.121 3.261 1.00 0.00 C ATOM 207 O LYS A 16 -16.529 -8.896 3.249 1.00 0.00 O ATOM 208 CB LYS A 16 -14.772 -11.043 1.604 1.00 0.00 C ATOM 209 CG LYS A 16 -15.656 -12.134 1.025 1.00 0.00 C ATOM 210 CD LYS A 16 -16.415 -11.647 -0.197 1.00 0.00 C ATOM 211 CE LYS A 16 -17.771 -11.071 0.182 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.513 -10.570 -1.008 1.00 0.00 N ATOM 0 H LYS A 16 -14.931 -12.850 3.291 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.275 -10.076 3.458 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.926 -10.124 1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.727 -11.326 1.474 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.044 -12.994 0.755 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.363 -12.471 1.783 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.827 -10.888 -0.713 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.552 -12.473 -0.895 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.363 -11.836 0.684 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.634 -10.257 0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.432 -10.186 -0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -17.960 -9.822 -1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.667 -11.352 -1.676 1.00 0.00 H new ATOM 226 N SER A 17 -17.427 -10.952 3.425 1.00 0.00 N ATOM 227 CA SER A 17 -18.789 -10.462 3.600 1.00 0.00 C ATOM 228 C SER A 17 -18.989 -9.904 5.006 1.00 0.00 C ATOM 229 O SER A 17 -20.006 -9.275 5.297 1.00 0.00 O ATOM 230 CB SER A 17 -19.795 -11.584 3.336 1.00 0.00 C ATOM 231 OG SER A 17 -21.126 -11.116 3.462 1.00 0.00 O ATOM 0 H SER A 17 -17.339 -11.968 3.440 1.00 0.00 H new ATOM 0 HA SER A 17 -18.955 -9.659 2.882 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.641 -11.986 2.335 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.626 -12.401 4.037 1.00 0.00 H new ATOM 0 HG SER A 17 -21.164 -10.418 4.149 1.00 0.00 H new ATOM 237 N PHE A 18 -18.011 -10.140 5.874 1.00 0.00 N ATOM 238 CA PHE A 18 -18.079 -9.663 7.250 1.00 0.00 C ATOM 239 C PHE A 18 -17.367 -8.321 7.396 1.00 0.00 C ATOM 240 O PHE A 18 -17.200 -7.811 8.504 1.00 0.00 O ATOM 241 CB PHE A 18 -17.456 -10.689 8.199 1.00 0.00 C ATOM 242 CG PHE A 18 -18.137 -12.027 8.166 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.899 -12.914 7.127 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.013 -12.399 9.172 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.525 -14.146 7.094 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.641 -13.630 9.144 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.396 -14.505 8.104 1.00 0.00 C ATOM 0 H PHE A 18 -17.162 -10.659 5.649 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.129 -9.528 7.510 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.405 -10.819 7.942 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.489 -10.298 9.216 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.218 -12.639 6.335 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.208 -11.719 9.988 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.333 -14.828 6.279 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.323 -13.907 9.935 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.884 -15.468 8.081 1.00 0.00 H new ATOM 257 N CYS A 19 -16.949 -7.754 6.269 1.00 0.00 N ATOM 258 CA CYS A 19 -16.255 -6.472 6.269 1.00 0.00 C ATOM 259 C CYS A 19 -17.177 -5.354 6.744 1.00 0.00 C ATOM 260 O CYS A 19 -16.721 -4.337 7.268 1.00 0.00 O ATOM 261 CB CYS A 19 -15.729 -6.154 4.868 1.00 0.00 C ATOM 262 SG CYS A 19 -14.109 -6.899 4.495 1.00 0.00 S ATOM 0 H CYS A 19 -17.079 -8.163 5.344 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.414 -6.542 6.959 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.454 -6.501 4.132 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.654 -5.072 4.757 1.00 0.00 H new ATOM 267 N LYS A 20 -18.479 -5.549 6.558 1.00 0.00 N ATOM 268 CA LYS A 20 -19.467 -4.559 6.969 1.00 0.00 C ATOM 269 C LYS A 20 -19.995 -4.864 8.367 1.00 0.00 C ATOM 270 O LYS A 20 -21.066 -4.395 8.752 1.00 0.00 O ATOM 271 CB LYS A 20 -20.627 -4.522 5.971 1.00 0.00 C ATOM 272 CG LYS A 20 -21.243 -5.884 5.704 1.00 0.00 C ATOM 273 CD LYS A 20 -22.717 -5.911 6.072 1.00 0.00 C ATOM 274 CE LYS A 20 -22.927 -6.393 7.499 1.00 0.00 C ATOM 275 NZ LYS A 20 -23.743 -5.434 8.294 1.00 0.00 N ATOM 0 H LYS A 20 -18.874 -6.384 6.125 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.981 -3.584 6.989 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.399 -3.851 6.348 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.272 -4.102 5.030 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.125 -6.137 4.650 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.710 -6.644 6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.140 -4.913 5.958 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -23.253 -6.564 5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -23.420 -7.365 7.485 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -21.959 -6.533 7.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -24.242 -5.946 9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -23.121 -4.715 8.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -24.437 -4.971 7.673 1.00 0.00 H new ATOM 289 N ASP A 21 -19.237 -5.652 9.121 1.00 0.00 N ATOM 290 CA ASP A 21 -19.628 -6.017 10.478 1.00 0.00 C ATOM 291 C ASP A 21 -19.311 -4.891 11.457 1.00 0.00 C ATOM 292 O ASP A 21 -18.252 -4.268 11.380 1.00 0.00 O ATOM 293 CB ASP A 21 -18.915 -7.300 10.909 1.00 0.00 C ATOM 294 CG ASP A 21 -19.587 -7.966 12.093 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.773 -7.670 12.347 1.00 0.00 O ATOM 296 OD2 ASP A 21 -18.926 -8.785 12.766 1.00 0.00 O ATOM 0 H ASP A 21 -18.349 -6.050 8.816 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.704 -6.188 10.486 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -18.888 -7.996 10.071 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -17.881 -7.069 11.164 1.00 0.00 H new ATOM 301 N SER A 22 -20.236 -4.636 12.377 1.00 0.00 N ATOM 302 CA SER A 22 -20.057 -3.581 13.368 1.00 0.00 C ATOM 303 C SER A 22 -19.165 -4.056 14.511 1.00 0.00 C ATOM 304 O SER A 22 -18.673 -3.253 15.303 1.00 0.00 O ATOM 305 CB SER A 22 -21.413 -3.133 13.917 1.00 0.00 C ATOM 306 OG SER A 22 -22.264 -4.244 14.144 1.00 0.00 O ATOM 0 H SER A 22 -21.116 -5.145 12.457 1.00 0.00 H new ATOM 0 HA SER A 22 -19.573 -2.735 12.879 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.269 -2.585 14.848 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.885 -2.447 13.214 1.00 0.00 H new ATOM 0 HG SER A 22 -23.123 -3.931 14.496 1.00 0.00 H new ATOM 312 N GLY A 23 -18.961 -5.367 14.589 1.00 0.00 N ATOM 313 CA GLY A 23 -18.128 -5.927 15.637 1.00 0.00 C ATOM 314 C GLY A 23 -16.651 -5.866 15.300 1.00 0.00 C ATOM 315 O GLY A 23 -16.269 -5.354 14.248 1.00 0.00 O ATOM 0 H GLY A 23 -19.358 -6.051 13.945 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.308 -5.387 16.567 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.415 -6.964 15.810 1.00 0.00 H new ATOM 319 N ARG A 24 -15.819 -6.388 16.195 1.00 0.00 N ATOM 320 CA ARG A 24 -14.376 -6.388 15.988 1.00 0.00 C ATOM 321 C ARG A 24 -14.015 -7.081 14.678 1.00 0.00 C ATOM 322 O ARG A 24 -13.081 -6.676 13.987 1.00 0.00 O ATOM 323 CB ARG A 24 -13.672 -7.082 17.155 1.00 0.00 C ATOM 324 CG ARG A 24 -14.135 -6.599 18.520 1.00 0.00 C ATOM 325 CD ARG A 24 -12.961 -6.392 19.465 1.00 0.00 C ATOM 326 NE ARG A 24 -13.180 -5.266 20.370 1.00 0.00 N ATOM 327 CZ ARG A 24 -13.967 -5.324 21.438 1.00 0.00 C ATOM 328 NH1 ARG A 24 -14.607 -6.446 21.734 1.00 0.00 N ATOM 329 NH2 ARG A 24 -14.115 -4.257 22.213 1.00 0.00 N ATOM 0 H ARG A 24 -16.119 -6.816 17.071 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.042 -5.352 15.935 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.841 -8.156 17.083 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.597 -6.921 17.067 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.684 -5.664 18.409 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.825 -7.325 18.949 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.800 -7.299 20.047 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.054 -6.220 18.885 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.702 -4.387 20.170 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.496 -7.268 21.141 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.211 -6.487 22.555 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.624 -3.392 21.988 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.720 -4.302 23.033 1.00 0.00 H new ATOM 343 N ASN A 25 -14.761 -8.128 14.342 1.00 0.00 N ATOM 344 CA ASN A 25 -14.519 -8.878 13.115 1.00 0.00 C ATOM 345 C ASN A 25 -14.487 -7.948 11.906 1.00 0.00 C ATOM 346 O ASN A 25 -13.609 -8.054 11.051 1.00 0.00 O ATOM 347 CB ASN A 25 -15.599 -9.945 12.924 1.00 0.00 C ATOM 348 CG ASN A 25 -15.904 -10.696 14.206 1.00 0.00 C ATOM 349 OD1 ASN A 25 -15.000 -11.189 14.880 1.00 0.00 O ATOM 350 ND2 ASN A 25 -17.184 -10.784 14.548 1.00 0.00 N ATOM 0 H ASN A 25 -15.539 -8.477 14.903 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.548 -9.365 13.202 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.511 -9.474 12.557 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.276 -10.652 12.160 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -17.451 -11.276 15.401 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -17.900 -10.360 13.958 1.00 0.00 H new ATOM 357 N GLY A 26 -15.452 -7.036 11.843 1.00 0.00 N ATOM 358 CA GLY A 26 -15.517 -6.099 10.736 1.00 0.00 C ATOM 359 C GLY A 26 -14.369 -5.110 10.746 1.00 0.00 C ATOM 360 O GLY A 26 -13.719 -4.891 9.723 1.00 0.00 O ATOM 0 H GLY A 26 -16.190 -6.929 12.539 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.509 -6.651 9.796 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.461 -5.556 10.779 1.00 0.00 H new ATOM 364 N VAL A 27 -14.118 -4.508 11.905 1.00 0.00 N ATOM 365 CA VAL A 27 -13.040 -3.536 12.043 1.00 0.00 C ATOM 366 C VAL A 27 -11.694 -4.152 11.679 1.00 0.00 C ATOM 367 O VAL A 27 -10.909 -3.562 10.936 1.00 0.00 O ATOM 368 CB VAL A 27 -12.967 -2.980 13.478 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.911 -1.890 13.575 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.327 -2.459 13.917 1.00 0.00 C ATOM 0 H VAL A 27 -14.646 -4.676 12.761 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.260 -2.719 11.355 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.681 -3.790 14.149 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.874 -1.509 14.596 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.938 -2.301 13.305 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.163 -1.077 12.894 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.257 -2.070 14.933 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.646 -1.663 13.245 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.054 -3.271 13.889 1.00 0.00 H new ATOM 380 N LYS A 28 -11.432 -5.343 12.208 1.00 0.00 N ATOM 381 CA LYS A 28 -10.181 -6.042 11.938 1.00 0.00 C ATOM 382 C LYS A 28 -10.077 -6.422 10.464 1.00 0.00 C ATOM 383 O LYS A 28 -8.979 -6.569 9.926 1.00 0.00 O ATOM 384 CB LYS A 28 -10.076 -7.296 12.808 1.00 0.00 C ATOM 385 CG LYS A 28 -9.908 -6.997 14.288 1.00 0.00 C ATOM 386 CD LYS A 28 -10.515 -8.091 15.150 1.00 0.00 C ATOM 387 CE LYS A 28 -9.676 -8.351 16.393 1.00 0.00 C ATOM 388 NZ LYS A 28 -10.385 -9.226 17.367 1.00 0.00 N ATOM 0 H LYS A 28 -12.070 -5.844 12.826 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.358 -5.369 12.180 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.971 -7.902 12.668 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.230 -7.894 12.468 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.848 -6.894 14.521 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.380 -6.043 14.523 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.525 -7.806 15.444 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.600 -9.009 14.568 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.734 -8.817 16.104 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.429 -7.402 16.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.781 -9.379 18.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.272 -8.770 17.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.598 -10.141 16.921 1.00 0.00 H new ATOM 402 N LEU A 29 -11.226 -6.580 9.817 1.00 0.00 N ATOM 403 CA LEU A 29 -11.265 -6.942 8.404 1.00 0.00 C ATOM 404 C LEU A 29 -10.852 -5.764 7.528 1.00 0.00 C ATOM 405 O LEU A 29 -10.069 -5.918 6.591 1.00 0.00 O ATOM 406 CB LEU A 29 -12.667 -7.415 8.016 1.00 0.00 C ATOM 407 CG LEU A 29 -12.977 -8.888 8.282 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.474 -9.141 8.205 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.233 -9.776 7.296 1.00 0.00 C ATOM 0 H LEU A 29 -12.143 -6.463 10.248 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.557 -7.755 8.244 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.395 -6.808 8.555 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.813 -7.220 6.954 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.639 -9.134 9.289 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.675 -10.195 8.397 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -14.985 -8.532 8.951 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.837 -8.878 7.212 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.466 -10.821 7.500 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.540 -9.528 6.280 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.160 -9.616 7.400 1.00 0.00 H new ATOM 421 N ARG A 30 -11.384 -4.586 7.841 1.00 0.00 N ATOM 422 CA ARG A 30 -11.070 -3.381 7.083 1.00 0.00 C ATOM 423 C ARG A 30 -9.617 -2.969 7.294 1.00 0.00 C ATOM 424 O ARG A 30 -9.055 -2.211 6.504 1.00 0.00 O ATOM 425 CB ARG A 30 -12.001 -2.238 7.493 1.00 0.00 C ATOM 426 CG ARG A 30 -13.458 -2.481 7.135 1.00 0.00 C ATOM 427 CD ARG A 30 -14.106 -1.230 6.562 1.00 0.00 C ATOM 428 NE ARG A 30 -15.135 -0.693 7.448 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.105 0.119 7.041 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.177 0.485 5.768 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.004 0.567 7.907 1.00 0.00 N ATOM 0 H ARG A 30 -12.034 -4.441 8.614 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.217 -3.599 6.025 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.921 -2.084 8.569 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.666 -1.318 7.013 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.525 -3.292 6.410 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.004 -2.801 8.023 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.342 -0.471 6.392 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.547 -1.462 5.592 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.108 -0.956 8.433 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.487 0.143 5.099 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.922 1.108 5.458 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.951 0.288 8.887 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.748 1.190 7.593 1.00 0.00 H new ATOM 445 N ALA A 31 -9.014 -3.472 8.367 1.00 0.00 N ATOM 446 CA ALA A 31 -7.626 -3.158 8.681 1.00 0.00 C ATOM 447 C ALA A 31 -6.672 -4.110 7.969 1.00 0.00 C ATOM 448 O ALA A 31 -5.783 -3.680 7.236 1.00 0.00 O ATOM 449 CB ALA A 31 -7.401 -3.209 10.185 1.00 0.00 C ATOM 0 H ALA A 31 -9.466 -4.099 9.033 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.419 -2.148 8.327 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.360 -2.972 10.405 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.050 -2.483 10.675 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.632 -4.208 10.554 1.00 0.00 H new ATOM 455 N ASN A 32 -6.863 -5.407 8.190 1.00 0.00 N ATOM 456 CA ASN A 32 -6.018 -6.421 7.569 1.00 0.00 C ATOM 457 C ASN A 32 -6.404 -6.631 6.108 1.00 0.00 C ATOM 458 O ASN A 32 -5.688 -7.290 5.354 1.00 0.00 O ATOM 459 CB ASN A 32 -6.127 -7.742 8.333 1.00 0.00 C ATOM 460 CG ASN A 32 -5.789 -7.590 9.803 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.709 -7.117 10.158 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.715 -7.991 10.667 1.00 0.00 N ATOM 0 H ASN A 32 -7.595 -5.780 8.794 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.986 -6.072 7.606 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.140 -8.133 8.235 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.457 -8.475 7.883 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.545 -7.913 11.670 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.596 -8.377 10.328 1.00 0.00 H new ATOM 469 N CYS A 33 -7.542 -6.067 5.716 1.00 0.00 N ATOM 470 CA CYS A 33 -8.025 -6.192 4.346 1.00 0.00 C ATOM 471 C CYS A 33 -8.647 -4.883 3.867 1.00 0.00 C ATOM 472 O CYS A 33 -9.843 -4.818 3.583 1.00 0.00 O ATOM 473 CB CYS A 33 -9.049 -7.323 4.245 1.00 0.00 C ATOM 474 SG CYS A 33 -8.683 -8.755 5.309 1.00 0.00 S ATOM 0 H CYS A 33 -8.147 -5.519 6.328 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.173 -6.425 3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.033 -6.932 4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.103 -7.658 3.209 1.00 0.00 H new ATOM 479 N LYS A 34 -7.826 -3.841 3.780 1.00 0.00 N ATOM 480 CA LYS A 34 -8.293 -2.534 3.334 1.00 0.00 C ATOM 481 C LYS A 34 -8.797 -2.597 1.896 1.00 0.00 C ATOM 482 O LYS A 34 -9.536 -1.721 1.447 1.00 0.00 O ATOM 483 CB LYS A 34 -7.169 -1.502 3.447 1.00 0.00 C ATOM 484 CG LYS A 34 -6.412 -1.568 4.763 1.00 0.00 C ATOM 485 CD LYS A 34 -6.125 -0.181 5.311 1.00 0.00 C ATOM 486 CE LYS A 34 -6.261 -0.141 6.826 1.00 0.00 C ATOM 487 NZ LYS A 34 -5.152 -0.870 7.502 1.00 0.00 N ATOM 0 H LYS A 34 -6.834 -3.877 4.013 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.120 -2.233 3.977 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.467 -1.650 2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.591 -0.504 3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.994 -2.134 5.490 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.474 -2.104 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.117 0.122 5.027 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.812 0.537 4.864 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.272 0.896 7.162 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.215 -0.581 7.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.099 -0.575 8.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.329 -1.894 7.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.253 -0.651 7.028 1.00 0.00 H new ATOM 501 N LYS A 35 -8.393 -3.640 1.178 1.00 0.00 N ATOM 502 CA LYS A 35 -8.805 -3.820 -0.209 1.00 0.00 C ATOM 503 C LYS A 35 -10.019 -4.738 -0.302 1.00 0.00 C ATOM 504 O LYS A 35 -11.046 -4.372 -0.875 1.00 0.00 O ATOM 505 CB LYS A 35 -7.652 -4.396 -1.034 1.00 0.00 C ATOM 506 CG LYS A 35 -8.030 -4.711 -2.471 1.00 0.00 C ATOM 507 CD LYS A 35 -7.649 -6.132 -2.850 1.00 0.00 C ATOM 508 CE LYS A 35 -8.781 -6.837 -3.582 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.382 -8.196 -4.043 1.00 0.00 N ATOM 0 H LYS A 35 -7.780 -4.374 1.534 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.079 -2.844 -0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.825 -3.686 -1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.292 -5.306 -0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.103 -4.573 -2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.533 -4.009 -3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.761 -6.115 -3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.391 -6.692 -1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.646 -6.916 -2.923 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.088 -6.238 -4.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.180 -8.643 -4.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.573 -8.119 -4.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.114 -8.776 -3.223 1.00 0.00 H new ATOM 523 N THR A 36 -9.896 -5.933 0.268 1.00 0.00 N ATOM 524 CA THR A 36 -10.984 -6.903 0.251 1.00 0.00 C ATOM 525 C THR A 36 -12.288 -6.276 0.729 1.00 0.00 C ATOM 526 O THR A 36 -13.373 -6.683 0.314 1.00 0.00 O ATOM 527 CB THR A 36 -10.661 -8.125 1.132 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.328 -8.579 0.871 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.647 -9.254 0.874 1.00 0.00 C ATOM 0 H THR A 36 -9.054 -6.252 0.747 1.00 0.00 H new ATOM 0 HA THR A 36 -11.100 -7.230 -0.782 1.00 0.00 H new ATOM 0 HB THR A 36 -10.743 -7.824 2.176 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.873 -7.938 0.285 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.399 -10.106 1.507 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.657 -8.914 1.102 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.593 -9.552 -0.173 1.00 0.00 H new ATOM 537 N CYS A 37 -12.176 -5.282 1.604 1.00 0.00 N ATOM 538 CA CYS A 37 -13.346 -4.598 2.139 1.00 0.00 C ATOM 539 C CYS A 37 -13.747 -3.426 1.246 1.00 0.00 C ATOM 540 O CYS A 37 -14.922 -3.073 1.158 1.00 0.00 O ATOM 541 CB CYS A 37 -13.067 -4.099 3.558 1.00 0.00 C ATOM 542 SG CYS A 37 -12.840 -5.430 4.782 1.00 0.00 S ATOM 0 H CYS A 37 -11.285 -4.932 1.958 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.171 -5.310 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.172 -3.476 3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.893 -3.463 3.877 1.00 0.00 H new ATOM 547 N GLY A 38 -12.760 -2.829 0.585 1.00 0.00 N ATOM 548 CA GLY A 38 -13.029 -1.704 -0.292 1.00 0.00 C ATOM 549 C GLY A 38 -12.850 -0.370 0.405 1.00 0.00 C ATOM 550 O GLY A 38 -13.825 0.260 0.817 1.00 0.00 O ATOM 0 H GLY A 38 -11.779 -3.104 0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.364 -1.752 -1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -14.048 -1.778 -0.671 1.00 0.00 H new ATOM 554 N LEU A 39 -11.601 0.063 0.538 1.00 0.00 N ATOM 555 CA LEU A 39 -11.296 1.331 1.192 1.00 0.00 C ATOM 556 C LEU A 39 -10.320 2.153 0.357 1.00 0.00 C ATOM 557 O LEU A 39 -9.877 3.224 0.775 1.00 0.00 O ATOM 558 CB LEU A 39 -10.710 1.083 2.583 1.00 0.00 C ATOM 559 CG LEU A 39 -11.657 0.458 3.608 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.891 -0.445 4.562 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.400 1.541 4.378 1.00 0.00 C ATOM 0 H LEU A 39 -10.783 -0.445 0.202 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.225 1.893 1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.840 0.434 2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.353 2.033 2.980 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.389 -0.149 3.075 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.582 -0.881 5.284 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.405 -1.241 3.998 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.136 0.139 5.089 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.069 1.078 5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.682 2.174 4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.981 2.148 3.683 1.00 0.00 H new ATOM 573 N CYS A 40 -9.991 1.648 -0.827 1.00 0.00 N ATOM 574 CA CYS A 40 -9.070 2.336 -1.724 1.00 0.00 C ATOM 575 C CYS A 40 -9.706 3.600 -2.292 1.00 0.00 C ATOM 576 O CYS A 40 -10.595 3.532 -3.142 1.00 0.00 O ATOM 577 CB CYS A 40 -8.646 1.408 -2.864 1.00 0.00 C ATOM 578 SG CYS A 40 -8.165 -0.264 -2.322 1.00 0.00 S ATOM 0 H CYS A 40 -10.349 0.764 -1.188 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.188 2.621 -1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.468 1.325 -3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.809 1.861 -3.395 1.00 0.00 H new TER 583 CYS A 40