USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 GLY N :NH3+ 170:sc= 0.54 (180deg=0.49) USER MOD Single : A 6 ASN : amide:sc= -1.05 K(o=-1.1,f=-6.6!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.371 K(o=-0.37,f=-4.1!) USER MOD Single : A 11 HIS : no HD1:sc= -1.61 X(o=-1.6,f=-1.7) USER MOD Single : A 13 HIS : no HD1:sc= -2.05! C(o=-2.1!,f=-2.8!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -63:sc= 1.24 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.209 K(o=-0.21,f=-1.9) USER MOD Single : A 34 THR OG1 : rot 117:sc= 0.229 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.195 4.291 2.464 1.00 0.00 N ATOM 2 CA GLY A 1 -7.149 5.311 2.774 1.00 0.00 C ATOM 3 C GLY A 1 -5.929 5.111 1.866 1.00 0.00 C ATOM 4 O GLY A 1 -5.843 4.146 1.127 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.939 4.325 3.190 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.611 4.492 1.532 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.765 3.344 2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.555 6.313 2.635 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.851 5.231 3.819 1.00 0.00 H new ATOM 10 N PHE A 2 -4.984 6.024 1.926 1.00 0.00 N ATOM 11 CA PHE A 2 -3.745 5.923 1.082 1.00 0.00 C ATOM 12 C PHE A 2 -4.119 5.797 -0.408 1.00 0.00 C ATOM 13 O PHE A 2 -3.418 5.164 -1.181 1.00 0.00 O ATOM 14 CB PHE A 2 -2.928 4.699 1.520 1.00 0.00 C ATOM 15 CG PHE A 2 -2.311 4.959 2.875 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.194 5.797 2.988 1.00 0.00 C ATOM 17 CD2 PHE A 2 -2.858 4.364 4.018 1.00 0.00 C ATOM 18 CE1 PHE A 2 -0.625 6.039 4.244 1.00 0.00 C ATOM 19 CE2 PHE A 2 -2.288 4.606 5.273 1.00 0.00 C ATOM 20 CZ PHE A 2 -1.173 5.443 5.387 1.00 0.00 C ATOM 0 H PHE A 2 -5.019 6.844 2.531 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.150 6.826 1.215 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.569 3.818 1.564 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.148 4.489 0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.772 6.256 2.106 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.720 3.718 3.931 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.236 6.685 4.332 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.709 4.146 6.155 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.735 5.630 6.356 1.00 0.00 H new ATOM 30 N GLY A 3 -5.215 6.397 -0.814 1.00 0.00 N ATOM 31 CA GLY A 3 -5.638 6.320 -2.244 1.00 0.00 C ATOM 32 C GLY A 3 -6.039 4.882 -2.591 1.00 0.00 C ATOM 33 O GLY A 3 -5.453 4.261 -3.455 1.00 0.00 O ATOM 0 H GLY A 3 -5.835 6.938 -0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.476 6.994 -2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.824 6.646 -2.891 1.00 0.00 H new ATOM 37 N CYS A 4 -7.036 4.354 -1.922 1.00 0.00 N ATOM 38 CA CYS A 4 -7.490 2.958 -2.207 1.00 0.00 C ATOM 39 C CYS A 4 -8.896 2.992 -2.828 1.00 0.00 C ATOM 40 O CYS A 4 -9.628 3.945 -2.634 1.00 0.00 O ATOM 41 CB CYS A 4 -7.523 2.154 -0.904 1.00 0.00 C ATOM 42 SG CYS A 4 -5.874 1.497 -0.555 1.00 0.00 S ATOM 0 H CYS A 4 -7.557 4.833 -1.187 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.798 2.487 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.854 2.788 -0.082 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.241 1.338 -0.986 1.00 0.00 H new ATOM 47 N PRO A 5 -9.236 1.946 -3.556 1.00 0.00 N ATOM 48 CA PRO A 5 -8.348 0.784 -3.794 1.00 0.00 C ATOM 49 C PRO A 5 -7.335 1.056 -4.929 1.00 0.00 C ATOM 50 O PRO A 5 -6.789 0.128 -5.501 1.00 0.00 O ATOM 51 CB PRO A 5 -9.322 -0.322 -4.209 1.00 0.00 C ATOM 52 CG PRO A 5 -10.589 0.385 -4.747 1.00 0.00 C ATOM 53 CD PRO A 5 -10.561 1.825 -4.200 1.00 0.00 C ATOM 0 HA PRO A 5 -7.747 0.538 -2.919 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.880 -0.961 -4.974 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.566 -0.962 -3.361 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.598 0.386 -5.837 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.490 -0.135 -4.421 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.683 2.556 -4.999 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.367 1.995 -3.486 1.00 0.00 H new ATOM 61 N ASN A 6 -7.084 2.308 -5.257 1.00 0.00 N ATOM 62 CA ASN A 6 -6.114 2.634 -6.349 1.00 0.00 C ATOM 63 C ASN A 6 -4.781 1.912 -6.105 1.00 0.00 C ATOM 64 O ASN A 6 -4.090 2.166 -5.132 1.00 0.00 O ATOM 65 CB ASN A 6 -5.875 4.149 -6.387 1.00 0.00 C ATOM 66 CG ASN A 6 -5.461 4.566 -7.799 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.301 4.495 -8.149 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.367 5.000 -8.631 1.00 0.00 N ATOM 0 H ASN A 6 -7.514 3.118 -4.810 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.528 2.304 -7.302 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.781 4.678 -6.091 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.098 4.423 -5.673 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.100 5.279 -9.575 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.342 5.060 -8.338 1.00 0.00 H new ATOM 75 N ASN A 7 -4.424 1.012 -6.989 1.00 0.00 N ATOM 76 CA ASN A 7 -3.143 0.252 -6.838 1.00 0.00 C ATOM 77 C ASN A 7 -1.952 1.194 -7.053 1.00 0.00 C ATOM 78 O ASN A 7 -0.914 1.035 -6.439 1.00 0.00 O ATOM 79 CB ASN A 7 -3.096 -0.880 -7.868 1.00 0.00 C ATOM 80 CG ASN A 7 -3.977 -2.039 -7.393 1.00 0.00 C ATOM 81 OD1 ASN A 7 -3.489 -2.994 -6.825 1.00 0.00 O ATOM 82 ND2 ASN A 7 -5.265 -1.993 -7.601 1.00 0.00 N ATOM 0 H ASN A 7 -4.970 0.769 -7.816 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.090 -0.168 -5.834 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.442 -0.519 -8.837 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.070 -1.221 -8.003 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.860 -2.759 -7.286 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.676 -1.191 -8.078 1.00 0.00 H new ATOM 89 N TYR A 8 -2.099 2.175 -7.916 1.00 0.00 N ATOM 90 CA TYR A 8 -0.985 3.138 -8.173 1.00 0.00 C ATOM 91 C TYR A 8 -0.738 3.971 -6.908 1.00 0.00 C ATOM 92 O TYR A 8 0.389 4.123 -6.470 1.00 0.00 O ATOM 93 CB TYR A 8 -1.373 4.056 -9.342 1.00 0.00 C ATOM 94 CG TYR A 8 -0.298 5.094 -9.571 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.885 4.746 -10.235 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.491 6.407 -9.125 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.875 5.712 -10.453 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.498 7.372 -9.342 1.00 0.00 C ATOM 99 CZ TYR A 8 1.681 7.025 -10.006 1.00 0.00 C ATOM 100 OH TYR A 8 2.656 7.978 -10.222 1.00 0.00 O ATOM 0 H TYR A 8 -2.948 2.348 -8.454 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.074 2.598 -8.429 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.516 3.464 -10.246 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.323 4.547 -9.129 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.034 3.733 -10.579 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.404 6.675 -8.613 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.787 5.445 -10.965 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.349 8.385 -8.997 1.00 0.00 H new ATOM 0 HH TYR A 8 2.363 8.836 -9.851 1.00 0.00 H new ATOM 110 N GLN A 9 -1.787 4.498 -6.315 1.00 0.00 N ATOM 111 CA GLN A 9 -1.628 5.312 -5.070 1.00 0.00 C ATOM 112 C GLN A 9 -1.118 4.408 -3.942 1.00 0.00 C ATOM 113 O GLN A 9 -0.161 4.734 -3.261 1.00 0.00 O ATOM 114 CB GLN A 9 -2.978 5.920 -4.670 1.00 0.00 C ATOM 115 CG GLN A 9 -3.522 6.786 -5.815 1.00 0.00 C ATOM 116 CD GLN A 9 -2.892 8.185 -5.764 1.00 0.00 C ATOM 117 OE1 GLN A 9 -1.724 8.332 -5.462 1.00 0.00 O ATOM 118 NE2 GLN A 9 -3.623 9.228 -6.054 1.00 0.00 N ATOM 0 H GLN A 9 -2.748 4.397 -6.643 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.915 6.116 -5.249 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.688 5.127 -4.433 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.862 6.523 -3.770 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.303 6.315 -6.773 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.607 6.864 -5.739 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.604 9.109 -6.308 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.213 10.162 -6.027 1.00 0.00 H new ATOM 127 N CYS A 10 -1.742 3.268 -3.755 1.00 0.00 N ATOM 128 CA CYS A 10 -1.297 2.322 -2.686 1.00 0.00 C ATOM 129 C CYS A 10 0.157 1.911 -2.947 1.00 0.00 C ATOM 130 O CYS A 10 0.958 1.824 -2.031 1.00 0.00 O ATOM 131 CB CYS A 10 -2.186 1.077 -2.699 1.00 0.00 C ATOM 132 SG CYS A 10 -2.073 0.238 -1.099 1.00 0.00 S ATOM 0 H CYS A 10 -2.544 2.953 -4.301 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.373 2.810 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.220 1.357 -2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.875 0.403 -3.498 1.00 0.00 H new ATOM 137 N HIS A 11 0.499 1.669 -4.193 1.00 0.00 N ATOM 138 CA HIS A 11 1.897 1.273 -4.540 1.00 0.00 C ATOM 139 C HIS A 11 2.858 2.404 -4.146 1.00 0.00 C ATOM 140 O HIS A 11 3.929 2.161 -3.619 1.00 0.00 O ATOM 141 CB HIS A 11 1.994 1.008 -6.049 1.00 0.00 C ATOM 142 CG HIS A 11 3.409 0.656 -6.424 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.196 -0.178 -5.647 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.188 1.014 -7.495 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.389 -0.295 -6.256 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.439 0.411 -7.388 1.00 0.00 N ATOM 0 H HIS A 11 -0.138 1.730 -4.987 1.00 0.00 H new ATOM 0 HA HIS A 11 2.167 0.366 -3.999 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.323 0.195 -6.327 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.672 1.890 -6.602 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.878 1.665 -8.299 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.207 -0.888 -5.876 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.224 0.491 -8.035 1.00 0.00 H new ATOM 154 N ARG A 12 2.472 3.637 -4.391 1.00 0.00 N ATOM 155 CA ARG A 12 3.341 4.798 -4.028 1.00 0.00 C ATOM 156 C ARG A 12 3.604 4.780 -2.515 1.00 0.00 C ATOM 157 O ARG A 12 4.718 4.992 -2.071 1.00 0.00 O ATOM 158 CB ARG A 12 2.628 6.103 -4.427 1.00 0.00 C ATOM 159 CG ARG A 12 3.384 7.318 -3.876 1.00 0.00 C ATOM 160 CD ARG A 12 4.693 7.508 -4.646 1.00 0.00 C ATOM 161 NE ARG A 12 5.238 8.869 -4.367 1.00 0.00 N ATOM 162 CZ ARG A 12 6.134 9.037 -3.432 1.00 0.00 C ATOM 163 NH1 ARG A 12 7.393 8.791 -3.683 1.00 0.00 N ATOM 164 NH2 ARG A 12 5.768 9.453 -2.248 1.00 0.00 N ATOM 0 H ARG A 12 1.586 3.887 -4.830 1.00 0.00 H new ATOM 0 HA ARG A 12 4.293 4.733 -4.555 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.561 6.171 -5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.607 6.098 -4.045 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.767 8.212 -3.964 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.593 7.178 -2.815 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.415 6.747 -4.351 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.520 7.385 -5.715 1.00 0.00 H new ATOM 0 HE ARG A 12 4.910 9.669 -4.908 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.675 8.468 -4.609 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.094 8.922 -2.953 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.785 9.645 -2.056 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.466 9.585 -1.516 1.00 0.00 H new ATOM 178 N HIS A 13 2.584 4.518 -1.730 1.00 0.00 N ATOM 179 CA HIS A 13 2.751 4.469 -0.243 1.00 0.00 C ATOM 180 C HIS A 13 3.689 3.311 0.136 1.00 0.00 C ATOM 181 O HIS A 13 4.574 3.468 0.955 1.00 0.00 O ATOM 182 CB HIS A 13 1.380 4.266 0.417 1.00 0.00 C ATOM 183 CG HIS A 13 1.552 3.996 1.889 1.00 0.00 C ATOM 184 ND1 HIS A 13 2.176 4.895 2.740 1.00 0.00 N ATOM 185 CD2 HIS A 13 1.193 2.927 2.672 1.00 0.00 C ATOM 186 CE1 HIS A 13 2.173 4.354 3.973 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.585 3.156 3.987 1.00 0.00 N ATOM 0 H HIS A 13 1.636 4.335 -2.060 1.00 0.00 H new ATOM 0 HA HIS A 13 3.185 5.406 0.105 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.762 5.152 0.271 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.859 3.433 -0.056 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.683 2.042 2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.595 4.832 4.845 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.452 2.541 4.789 1.00 0.00 H new ATOM 195 N CYS A 14 3.499 2.153 -0.455 1.00 0.00 N ATOM 196 CA CYS A 14 4.375 0.981 -0.135 1.00 0.00 C ATOM 197 C CYS A 14 5.834 1.309 -0.483 1.00 0.00 C ATOM 198 O CYS A 14 6.749 0.922 0.224 1.00 0.00 O ATOM 199 CB CYS A 14 3.918 -0.235 -0.943 1.00 0.00 C ATOM 200 SG CYS A 14 2.239 -0.691 -0.445 1.00 0.00 S ATOM 0 H CYS A 14 2.772 1.970 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 14 4.302 0.760 0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.944 -0.008 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.598 -1.071 -0.779 1.00 0.00 H new ATOM 205 N LYS A 15 6.052 2.026 -1.564 1.00 0.00 N ATOM 206 CA LYS A 15 7.444 2.392 -1.966 1.00 0.00 C ATOM 207 C LYS A 15 8.035 3.380 -0.950 1.00 0.00 C ATOM 208 O LYS A 15 9.218 3.347 -0.665 1.00 0.00 O ATOM 209 CB LYS A 15 7.423 3.037 -3.356 1.00 0.00 C ATOM 210 CG LYS A 15 7.372 1.941 -4.425 1.00 0.00 C ATOM 211 CD LYS A 15 7.643 2.551 -5.803 1.00 0.00 C ATOM 212 CE LYS A 15 6.420 3.352 -6.261 1.00 0.00 C ATOM 213 NZ LYS A 15 6.853 4.697 -6.739 1.00 0.00 N ATOM 0 H LYS A 15 5.320 2.373 -2.184 1.00 0.00 H new ATOM 0 HA LYS A 15 8.059 1.492 -1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.558 3.694 -3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.310 3.655 -3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.112 1.171 -4.206 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.396 1.457 -4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.519 3.199 -5.759 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.865 1.763 -6.523 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.903 2.820 -7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.713 3.458 -5.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.022 5.239 -7.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.328 5.204 -5.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.512 4.587 -7.536 1.00 0.00 H new ATOM 227 N SER A 16 7.220 4.255 -0.401 1.00 0.00 N ATOM 228 CA SER A 16 7.728 5.242 0.602 1.00 0.00 C ATOM 229 C SER A 16 8.114 4.516 1.903 1.00 0.00 C ATOM 230 O SER A 16 8.951 4.985 2.654 1.00 0.00 O ATOM 231 CB SER A 16 6.647 6.300 0.882 1.00 0.00 C ATOM 232 OG SER A 16 5.605 5.745 1.683 1.00 0.00 O ATOM 0 H SER A 16 6.224 4.325 -0.607 1.00 0.00 H new ATOM 0 HA SER A 16 8.613 5.738 0.203 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.090 7.156 1.392 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.236 6.667 -0.058 1.00 0.00 H new ATOM 0 HG SER A 16 5.161 5.024 1.189 1.00 0.00 H new ATOM 238 N ILE A 17 7.516 3.373 2.168 1.00 0.00 N ATOM 239 CA ILE A 17 7.852 2.608 3.410 1.00 0.00 C ATOM 240 C ILE A 17 9.219 1.925 3.229 1.00 0.00 C ATOM 241 O ILE A 17 9.492 1.363 2.183 1.00 0.00 O ATOM 242 CB ILE A 17 6.776 1.541 3.669 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.408 2.217 3.824 1.00 0.00 C ATOM 244 CG2 ILE A 17 7.104 0.773 4.954 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.300 1.202 3.538 1.00 0.00 C ATOM 0 H ILE A 17 6.809 2.939 1.574 1.00 0.00 H new ATOM 0 HA ILE A 17 7.891 3.291 4.259 1.00 0.00 H new ATOM 0 HB ILE A 17 6.752 0.849 2.827 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.300 2.615 4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.328 3.061 3.139 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.338 0.018 5.132 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.074 0.288 4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.133 1.466 5.795 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.328 1.683 3.648 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.405 0.826 2.520 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.376 0.373 4.241 1.00 0.00 H new ATOM 257 N PRO A 18 10.038 1.996 4.258 1.00 0.00 N ATOM 258 CA PRO A 18 11.388 1.394 4.249 1.00 0.00 C ATOM 259 C PRO A 18 11.309 -0.128 4.440 1.00 0.00 C ATOM 260 O PRO A 18 10.550 -0.626 5.254 1.00 0.00 O ATOM 261 CB PRO A 18 12.088 2.064 5.434 1.00 0.00 C ATOM 262 CG PRO A 18 10.971 2.565 6.378 1.00 0.00 C ATOM 263 CD PRO A 18 9.695 2.682 5.523 1.00 0.00 C ATOM 0 HA PRO A 18 11.916 1.546 3.308 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.742 1.359 5.947 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.712 2.892 5.098 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.822 1.871 7.205 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.235 3.528 6.814 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.843 2.210 6.013 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.426 3.724 5.350 1.00 0.00 H new ATOM 271 N GLY A 19 12.095 -0.864 3.687 1.00 0.00 N ATOM 272 CA GLY A 19 12.087 -2.356 3.802 1.00 0.00 C ATOM 273 C GLY A 19 10.856 -2.928 3.089 1.00 0.00 C ATOM 274 O GLY A 19 10.286 -3.913 3.523 1.00 0.00 O ATOM 0 H GLY A 19 12.744 -0.491 2.995 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.996 -2.768 3.364 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.078 -2.648 4.852 1.00 0.00 H new ATOM 278 N ARG A 20 10.446 -2.319 2.000 1.00 0.00 N ATOM 279 CA ARG A 20 9.254 -2.820 1.252 1.00 0.00 C ATOM 280 C ARG A 20 9.517 -2.757 -0.257 1.00 0.00 C ATOM 281 O ARG A 20 10.562 -2.312 -0.702 1.00 0.00 O ATOM 282 CB ARG A 20 8.034 -1.956 1.592 1.00 0.00 C ATOM 283 CG ARG A 20 7.014 -2.785 2.379 1.00 0.00 C ATOM 284 CD ARG A 20 7.267 -2.629 3.880 1.00 0.00 C ATOM 285 NE ARG A 20 6.425 -3.608 4.630 1.00 0.00 N ATOM 286 CZ ARG A 20 5.741 -3.221 5.673 1.00 0.00 C ATOM 287 NH1 ARG A 20 6.365 -2.843 6.759 1.00 0.00 N ATOM 288 NH2 ARG A 20 4.435 -3.217 5.627 1.00 0.00 N ATOM 0 H ARG A 20 10.890 -1.493 1.598 1.00 0.00 H new ATOM 0 HA ARG A 20 9.063 -3.854 1.540 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.342 -1.090 2.178 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.579 -1.576 0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.002 -2.460 2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.089 -3.835 2.095 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.321 -2.795 4.101 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.031 -1.613 4.196 1.00 0.00 H new ATOM 0 HE ARG A 20 6.384 -4.581 4.327 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.384 -2.851 6.790 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.832 -2.540 7.574 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.954 -3.515 4.779 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.897 -2.915 6.439 1.00 0.00 H new ATOM 302 N CYS A 21 8.568 -3.195 -1.046 1.00 0.00 N ATOM 303 CA CYS A 21 8.735 -3.164 -2.531 1.00 0.00 C ATOM 304 C CYS A 21 7.401 -2.802 -3.186 1.00 0.00 C ATOM 305 O CYS A 21 7.305 -1.835 -3.921 1.00 0.00 O ATOM 306 CB CYS A 21 9.199 -4.537 -3.029 1.00 0.00 C ATOM 307 SG CYS A 21 10.861 -4.392 -3.731 1.00 0.00 S ATOM 0 H CYS A 21 7.679 -3.575 -0.722 1.00 0.00 H new ATOM 0 HA CYS A 21 9.483 -2.417 -2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.201 -5.253 -2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.507 -4.916 -3.781 1.00 0.00 H new ATOM 312 N GLY A 22 6.368 -3.569 -2.922 1.00 0.00 N ATOM 313 CA GLY A 22 5.033 -3.274 -3.524 1.00 0.00 C ATOM 314 C GLY A 22 3.924 -3.543 -2.503 1.00 0.00 C ATOM 315 O GLY A 22 4.181 -3.921 -1.370 1.00 0.00 O ATOM 0 H GLY A 22 6.395 -4.388 -2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.994 -2.234 -3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.880 -3.891 -4.409 1.00 0.00 H new ATOM 319 N GLY A 23 2.689 -3.353 -2.899 1.00 0.00 N ATOM 320 CA GLY A 23 1.551 -3.597 -1.961 1.00 0.00 C ATOM 321 C GLY A 23 0.219 -3.562 -2.717 1.00 0.00 C ATOM 322 O GLY A 23 0.177 -3.587 -3.935 1.00 0.00 O ATOM 0 H GLY A 23 2.421 -3.039 -3.832 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.674 -4.564 -1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.551 -2.841 -1.175 1.00 0.00 H new ATOM 326 N TYR A 24 -0.870 -3.514 -1.989 1.00 0.00 N ATOM 327 CA TYR A 24 -2.221 -3.488 -2.630 1.00 0.00 C ATOM 328 C TYR A 24 -3.278 -3.070 -1.596 1.00 0.00 C ATOM 329 O TYR A 24 -3.047 -3.126 -0.399 1.00 0.00 O ATOM 330 CB TYR A 24 -2.556 -4.888 -3.166 1.00 0.00 C ATOM 331 CG TYR A 24 -2.577 -5.884 -2.025 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.383 -6.454 -1.568 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.792 -6.229 -1.423 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.405 -7.369 -0.510 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.815 -7.144 -0.365 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.621 -7.715 0.092 1.00 0.00 C ATOM 337 OH TYR A 24 -2.643 -8.617 1.136 1.00 0.00 O ATOM 0 H TYR A 24 -0.880 -3.492 -0.969 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.218 -2.771 -3.451 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.525 -4.874 -3.666 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.818 -5.189 -3.910 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.445 -6.187 -2.032 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.713 -5.789 -1.775 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.484 -7.809 -0.157 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.753 -7.410 0.099 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.566 -8.744 1.439 1.00 0.00 H new ATOM 347 N CYS A 25 -4.438 -2.664 -2.052 1.00 0.00 N ATOM 348 CA CYS A 25 -5.518 -2.252 -1.107 1.00 0.00 C ATOM 349 C CYS A 25 -6.344 -3.482 -0.716 1.00 0.00 C ATOM 350 O CYS A 25 -7.050 -4.051 -1.532 1.00 0.00 O ATOM 351 CB CYS A 25 -6.425 -1.216 -1.775 1.00 0.00 C ATOM 352 SG CYS A 25 -5.475 0.286 -2.120 1.00 0.00 S ATOM 0 H CYS A 25 -4.682 -2.601 -3.040 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.071 -1.812 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.836 -1.620 -2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.269 -0.984 -1.126 1.00 0.00 H new ATOM 357 N GLY A 26 -6.258 -3.897 0.525 1.00 0.00 N ATOM 358 CA GLY A 26 -7.029 -5.094 0.982 1.00 0.00 C ATOM 359 C GLY A 26 -6.968 -5.201 2.509 1.00 0.00 C ATOM 360 O GLY A 26 -5.951 -4.914 3.119 1.00 0.00 O ATOM 0 H GLY A 26 -5.684 -3.455 1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.066 -5.016 0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.619 -5.996 0.529 1.00 0.00 H new ATOM 364 N GLY A 27 -8.050 -5.611 3.126 1.00 0.00 N ATOM 365 CA GLY A 27 -8.077 -5.743 4.614 1.00 0.00 C ATOM 366 C GLY A 27 -9.343 -5.083 5.161 1.00 0.00 C ATOM 367 O GLY A 27 -10.260 -5.752 5.604 1.00 0.00 O ATOM 0 H GLY A 27 -8.921 -5.861 2.658 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.051 -6.795 4.897 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.193 -5.275 5.047 1.00 0.00 H new ATOM 371 N TRP A 28 -9.395 -3.774 5.127 1.00 0.00 N ATOM 372 CA TRP A 28 -10.593 -3.041 5.637 1.00 0.00 C ATOM 373 C TRP A 28 -11.385 -2.469 4.455 1.00 0.00 C ATOM 374 O TRP A 28 -11.095 -1.393 3.960 1.00 0.00 O ATOM 375 CB TRP A 28 -10.136 -1.904 6.562 1.00 0.00 C ATOM 376 CG TRP A 28 -11.326 -1.233 7.181 1.00 0.00 C ATOM 377 CD1 TRP A 28 -12.012 -1.697 8.252 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.974 0.015 6.793 1.00 0.00 C ATOM 379 NE1 TRP A 28 -13.034 -0.813 8.546 1.00 0.00 N ATOM 380 CE2 TRP A 28 -13.052 0.257 7.676 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.733 0.952 5.770 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.861 1.388 7.552 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.545 2.090 5.643 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.607 2.308 6.532 1.00 0.00 C ATOM 0 H TRP A 28 -8.651 -3.178 4.764 1.00 0.00 H new ATOM 0 HA TRP A 28 -11.232 -3.724 6.196 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.485 -2.299 7.342 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.552 -1.177 5.997 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.796 -2.609 8.789 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -13.694 -0.937 9.313 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.918 0.794 5.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.678 1.551 8.240 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.350 2.803 4.855 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -14.228 3.186 6.428 1.00 0.00 H new ATOM 395 N HIS A 29 -12.390 -3.189 4.007 1.00 0.00 N ATOM 396 CA HIS A 29 -13.234 -2.714 2.862 1.00 0.00 C ATOM 397 C HIS A 29 -12.353 -2.422 1.637 1.00 0.00 C ATOM 398 O HIS A 29 -12.643 -1.534 0.854 1.00 0.00 O ATOM 399 CB HIS A 29 -13.985 -1.444 3.285 1.00 0.00 C ATOM 400 CG HIS A 29 -14.800 -1.732 4.519 1.00 0.00 C ATOM 401 ND1 HIS A 29 -15.072 -0.762 5.467 1.00 0.00 N ATOM 402 CD2 HIS A 29 -15.386 -2.884 4.981 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.789 -1.342 6.447 1.00 0.00 C ATOM 404 NE2 HIS A 29 -16.011 -2.635 6.200 1.00 0.00 N ATOM 0 H HIS A 29 -12.663 -4.094 4.390 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.951 -3.490 2.594 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.277 -0.639 3.483 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.635 -1.106 2.477 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.782 0.215 5.430 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -15.365 -3.838 4.476 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -16.142 -0.824 7.327 1.00 0.00 H new ATOM 412 N ARG A 30 -11.282 -3.169 1.470 1.00 0.00 N ATOM 413 CA ARG A 30 -10.364 -2.952 0.306 1.00 0.00 C ATOM 414 C ARG A 30 -9.825 -1.507 0.324 1.00 0.00 C ATOM 415 O ARG A 30 -9.494 -0.942 -0.706 1.00 0.00 O ATOM 416 CB ARG A 30 -11.130 -3.221 -0.996 1.00 0.00 C ATOM 417 CG ARG A 30 -10.145 -3.525 -2.130 1.00 0.00 C ATOM 418 CD ARG A 30 -10.790 -4.497 -3.123 1.00 0.00 C ATOM 419 NE ARG A 30 -10.598 -3.995 -4.516 1.00 0.00 N ATOM 420 CZ ARG A 30 -10.072 -4.771 -5.427 1.00 0.00 C ATOM 421 NH1 ARG A 30 -10.628 -5.921 -5.707 1.00 0.00 N ATOM 422 NH2 ARG A 30 -8.989 -4.396 -6.057 1.00 0.00 N ATOM 0 H ARG A 30 -11.005 -3.925 2.097 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.518 -3.636 0.373 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.811 -4.061 -0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.739 -2.355 -1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.864 -2.603 -2.638 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.230 -3.957 -1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.346 -5.487 -3.018 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.853 -4.600 -2.907 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.878 -3.044 -4.757 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.472 -6.213 -5.215 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.217 -6.526 -6.418 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.556 -3.499 -5.837 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.577 -5.001 -6.768 1.00 0.00 H new ATOM 436 N LEU A 31 -9.732 -0.909 1.492 1.00 0.00 N ATOM 437 CA LEU A 31 -9.216 0.491 1.598 1.00 0.00 C ATOM 438 C LEU A 31 -7.898 0.514 2.395 1.00 0.00 C ATOM 439 O LEU A 31 -7.211 1.522 2.436 1.00 0.00 O ATOM 440 CB LEU A 31 -10.256 1.364 2.308 1.00 0.00 C ATOM 441 CG LEU A 31 -11.461 1.585 1.387 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.603 2.218 2.184 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.064 2.518 0.238 1.00 0.00 C ATOM 0 H LEU A 31 -9.994 -1.337 2.380 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.031 0.878 0.596 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.576 0.885 3.233 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.815 2.322 2.582 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.787 0.627 0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.460 2.375 1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.887 1.555 3.001 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.276 3.175 2.590 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.922 2.675 -0.416 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.737 3.476 0.643 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.250 2.068 -0.331 1.00 0.00 H new ATOM 455 N ARG A 32 -7.536 -0.587 3.022 1.00 0.00 N ATOM 456 CA ARG A 32 -6.265 -0.636 3.807 1.00 0.00 C ATOM 457 C ARG A 32 -5.097 -0.919 2.854 1.00 0.00 C ATOM 458 O ARG A 32 -5.155 -1.825 2.043 1.00 0.00 O ATOM 459 CB ARG A 32 -6.363 -1.753 4.857 1.00 0.00 C ATOM 460 CG ARG A 32 -5.013 -1.946 5.557 1.00 0.00 C ATOM 461 CD ARG A 32 -4.927 -1.027 6.774 1.00 0.00 C ATOM 462 NE ARG A 32 -3.534 -1.046 7.306 1.00 0.00 N ATOM 463 CZ ARG A 32 -2.732 -0.041 7.076 1.00 0.00 C ATOM 464 NH1 ARG A 32 -2.017 -0.015 5.983 1.00 0.00 N ATOM 465 NH2 ARG A 32 -2.647 0.936 7.940 1.00 0.00 N ATOM 0 H ARG A 32 -8.072 -1.455 3.020 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.099 0.317 4.309 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.129 -1.504 5.592 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.669 -2.684 4.380 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.898 -2.985 5.865 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.199 -1.727 4.866 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.210 -0.011 6.498 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.627 -1.355 7.542 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.207 -1.845 7.850 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.085 -0.779 5.311 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.390 0.769 5.802 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.206 0.913 8.793 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.021 1.721 7.762 1.00 0.00 H new ATOM 479 N CYS A 33 -4.036 -0.151 2.949 1.00 0.00 N ATOM 480 CA CYS A 33 -2.862 -0.374 2.052 1.00 0.00 C ATOM 481 C CYS A 33 -1.922 -1.404 2.686 1.00 0.00 C ATOM 482 O CYS A 33 -1.192 -1.105 3.615 1.00 0.00 O ATOM 483 CB CYS A 33 -2.116 0.946 1.837 1.00 0.00 C ATOM 484 SG CYS A 33 -2.598 1.653 0.244 1.00 0.00 S ATOM 0 H CYS A 33 -3.935 0.620 3.610 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.209 -0.747 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.348 1.643 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.040 0.777 1.862 1.00 0.00 H new ATOM 489 N THR A 34 -1.946 -2.618 2.190 1.00 0.00 N ATOM 490 CA THR A 34 -1.070 -3.687 2.752 1.00 0.00 C ATOM 491 C THR A 34 0.174 -3.851 1.865 1.00 0.00 C ATOM 492 O THR A 34 0.087 -4.267 0.723 1.00 0.00 O ATOM 493 CB THR A 34 -1.856 -5.004 2.808 1.00 0.00 C ATOM 494 OG1 THR A 34 -3.008 -4.830 3.625 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.975 -6.107 3.401 1.00 0.00 C ATOM 0 H THR A 34 -2.540 -2.913 1.415 1.00 0.00 H new ATOM 0 HA THR A 34 -0.752 -3.415 3.758 1.00 0.00 H new ATOM 0 HB THR A 34 -2.159 -5.287 1.800 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.815 -4.950 3.082 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.537 -7.040 3.439 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.091 -6.241 2.778 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.669 -5.826 4.409 1.00 0.00 H new ATOM 503 N CYS A 35 1.330 -3.523 2.394 1.00 0.00 N ATOM 504 CA CYS A 35 2.598 -3.649 1.609 1.00 0.00 C ATOM 505 C CYS A 35 3.401 -4.849 2.124 1.00 0.00 C ATOM 506 O CYS A 35 3.389 -5.150 3.306 1.00 0.00 O ATOM 507 CB CYS A 35 3.428 -2.372 1.769 1.00 0.00 C ATOM 508 SG CYS A 35 2.363 -0.925 1.557 1.00 0.00 S ATOM 0 H CYS A 35 1.449 -3.171 3.344 1.00 0.00 H new ATOM 0 HA CYS A 35 2.359 -3.797 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.895 -2.351 2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.233 -2.355 1.034 1.00 0.00 H new ATOM 513 N TYR A 36 4.102 -5.535 1.252 1.00 0.00 N ATOM 514 CA TYR A 36 4.905 -6.721 1.694 1.00 0.00 C ATOM 515 C TYR A 36 6.405 -6.409 1.619 1.00 0.00 C ATOM 516 O TYR A 36 6.839 -5.574 0.843 1.00 0.00 O ATOM 517 CB TYR A 36 4.584 -7.946 0.817 1.00 0.00 C ATOM 518 CG TYR A 36 4.438 -7.544 -0.636 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.566 -7.484 -1.462 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.172 -7.240 -1.154 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.429 -7.119 -2.805 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.036 -6.876 -2.498 1.00 0.00 C ATOM 523 CZ TYR A 36 4.164 -6.815 -3.325 1.00 0.00 C ATOM 524 OH TYR A 36 4.030 -6.458 -4.651 1.00 0.00 O ATOM 0 H TYR A 36 4.153 -5.326 0.255 1.00 0.00 H new ATOM 0 HA TYR A 36 4.641 -6.947 2.727 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.377 -8.687 0.916 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.663 -8.416 1.163 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.541 -7.719 -1.063 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.302 -7.287 -0.516 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.300 -7.071 -3.442 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.060 -6.642 -2.898 1.00 0.00 H new ATOM 0 HH TYR A 36 3.087 -6.281 -4.848 1.00 0.00 H new ATOM 534 N ARG A 37 7.193 -7.079 2.429 1.00 0.00 N ATOM 535 CA ARG A 37 8.670 -6.841 2.433 1.00 0.00 C ATOM 536 C ARG A 37 9.285 -7.336 1.117 1.00 0.00 C ATOM 537 O ARG A 37 8.881 -8.349 0.573 1.00 0.00 O ATOM 538 CB ARG A 37 9.310 -7.596 3.602 1.00 0.00 C ATOM 539 CG ARG A 37 8.965 -6.894 4.920 1.00 0.00 C ATOM 540 CD ARG A 37 9.606 -7.649 6.088 1.00 0.00 C ATOM 541 NE ARG A 37 11.058 -7.314 6.161 1.00 0.00 N ATOM 542 CZ ARG A 37 11.954 -8.246 5.975 1.00 0.00 C ATOM 543 NH1 ARG A 37 12.229 -9.088 6.938 1.00 0.00 N ATOM 544 NH2 ARG A 37 12.573 -8.335 4.828 1.00 0.00 N ATOM 0 H ARG A 37 6.872 -7.785 3.091 1.00 0.00 H new ATOM 0 HA ARG A 37 8.855 -5.772 2.539 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.952 -8.625 3.622 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.392 -7.637 3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.322 -5.864 4.900 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.884 -6.854 5.050 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.113 -7.381 7.022 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.476 -8.723 5.956 1.00 0.00 H new ATOM 0 HE ARG A 37 11.351 -6.357 6.356 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.744 -9.016 7.832 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.928 -9.816 6.794 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.356 -7.677 4.079 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.273 -9.062 4.681 1.00 0.00 H new ATOM 558 N CYS A 38 10.265 -6.625 0.614 1.00 0.00 N ATOM 559 CA CYS A 38 10.929 -7.035 -0.663 1.00 0.00 C ATOM 560 C CYS A 38 11.884 -8.206 -0.398 1.00 0.00 C ATOM 561 O CYS A 38 12.520 -8.275 0.641 1.00 0.00 O ATOM 562 CB CYS A 38 11.720 -5.853 -1.231 1.00 0.00 C ATOM 563 SG CYS A 38 11.835 -6.016 -3.029 1.00 0.00 S ATOM 0 H CYS A 38 10.635 -5.773 1.036 1.00 0.00 H new ATOM 0 HA CYS A 38 10.168 -7.344 -1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.230 -4.915 -0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.718 -5.824 -0.793 1.00 0.00 H new