USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 8 SER OG : rot 170:sc= 0.329 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.22 K(o=1.5,f=-6.6!) USER MOD Single : A 1 ARG N :NH3+ 174:sc= 1.09 (180deg=0.99) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.00837 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.65 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0354) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 0.486 (180deg=0.485) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0221 USER MOD Single : A 25 ASN : amide:sc= -0.0209 K(o=-0.021,f=-4.6!) USER MOD Single : A 30 ASN : amide:sc=-0.00813 K(o=-0.0081,f=-0.98) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.376 4.353 -1.589 1.00 0.00 N ATOM 2 CA ARG A 1 -7.647 3.980 -2.967 1.00 0.00 C ATOM 3 C ARG A 1 -6.612 2.963 -3.454 1.00 0.00 C ATOM 4 O ARG A 1 -5.479 2.948 -2.975 1.00 0.00 O ATOM 5 CB ARG A 1 -7.620 5.204 -3.884 1.00 0.00 C ATOM 6 CG ARG A 1 -8.977 5.912 -3.894 1.00 0.00 C ATOM 7 CD ARG A 1 -8.960 7.118 -4.835 1.00 0.00 C ATOM 8 NE ARG A 1 -10.289 7.767 -4.849 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.688 8.680 -3.954 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.915 8.966 -2.898 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.861 9.308 -4.115 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.021 5.117 -1.303 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.520 3.529 -0.971 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.393 4.681 -1.505 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.642 3.536 -3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.847 5.896 -3.550 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.358 4.898 -4.897 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.753 5.213 -4.207 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.229 6.237 -2.885 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.201 7.831 -4.512 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.691 6.800 -5.842 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.942 7.503 -5.586 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.022 8.488 -2.775 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.219 9.661 -2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.450 9.091 -4.919 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.165 10.003 -3.433 1.00 0.00 H new ATOM 27 N PRO A 2 -7.050 2.118 -4.424 1.00 0.00 N ATOM 28 CA PRO A 2 -6.185 1.080 -4.960 1.00 0.00 C ATOM 29 C PRO A 2 -5.136 1.672 -5.901 1.00 0.00 C ATOM 30 O PRO A 2 -5.347 2.737 -6.481 1.00 0.00 O ATOM 31 CB PRO A 2 -7.123 0.105 -5.653 1.00 0.00 C ATOM 32 CG PRO A 2 -8.419 0.865 -5.883 1.00 0.00 C ATOM 33 CD PRO A 2 -8.376 2.127 -5.036 1.00 0.00 C ATOM 0 HA PRO A 2 -5.607 0.574 -4.187 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.700 -0.240 -6.596 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.292 -0.778 -5.037 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.532 1.117 -6.938 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.276 0.250 -5.608 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.525 3.018 -5.646 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.161 2.123 -4.280 1.00 0.00 H new ATOM 41 N THR A 3 -4.027 0.959 -6.025 1.00 0.00 N ATOM 42 CA THR A 3 -3.010 1.316 -7.000 1.00 0.00 C ATOM 43 C THR A 3 -2.677 0.117 -7.888 1.00 0.00 C ATOM 44 O THR A 3 -3.427 -0.858 -7.929 1.00 0.00 O ATOM 45 CB THR A 3 -1.800 1.865 -6.240 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.266 0.727 -5.569 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.201 2.813 -5.107 1.00 0.00 C ATOM 0 H THR A 3 -3.810 0.134 -5.466 1.00 0.00 H new ATOM 0 HA THR A 3 -3.367 2.092 -7.678 1.00 0.00 H new ATOM 0 HB THR A 3 -1.142 2.388 -6.934 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.477 0.992 -5.053 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.306 3.174 -4.600 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.751 3.659 -5.518 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.832 2.282 -4.394 1.00 0.00 H new ATOM 55 N ASP A 4 -1.551 0.227 -8.579 1.00 0.00 N ATOM 56 CA ASP A 4 -1.154 -0.796 -9.531 1.00 0.00 C ATOM 57 C ASP A 4 0.038 -1.574 -8.970 1.00 0.00 C ATOM 58 O ASP A 4 0.614 -2.415 -9.659 1.00 0.00 O ATOM 59 CB ASP A 4 -0.728 -0.173 -10.862 1.00 0.00 C ATOM 60 CG ASP A 4 0.522 0.706 -10.794 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.925 1.162 -9.714 1.00 0.00 O ATOM 62 OD2 ASP A 4 1.098 0.922 -11.927 1.00 0.00 O ATOM 0 H ASP A 4 -0.901 1.009 -8.498 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.008 -1.453 -9.697 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.552 -0.973 -11.581 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.554 0.425 -11.247 1.00 0.00 H new ATOM 68 N ILE A 5 0.372 -1.266 -7.726 1.00 0.00 N ATOM 69 CA ILE A 5 1.512 -1.895 -7.079 1.00 0.00 C ATOM 70 C ILE A 5 1.092 -3.257 -6.525 1.00 0.00 C ATOM 71 O ILE A 5 0.307 -3.331 -5.580 1.00 0.00 O ATOM 72 CB ILE A 5 2.114 -0.960 -6.027 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.519 0.378 -6.648 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.281 -1.633 -5.300 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.938 1.379 -5.569 1.00 0.00 C ATOM 0 H ILE A 5 -0.126 -0.589 -7.148 1.00 0.00 H new ATOM 0 HA ILE A 5 2.307 -2.078 -7.802 1.00 0.00 H new ATOM 0 HB ILE A 5 1.349 -0.748 -5.280 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.342 0.225 -7.346 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.686 0.784 -7.222 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.691 -0.948 -4.558 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.928 -2.537 -4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.056 -1.894 -6.020 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.221 2.322 -6.037 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.105 1.549 -4.887 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.787 0.981 -5.013 1.00 0.00 H new ATOM 87 N LYS A 6 1.631 -4.301 -7.137 1.00 0.00 N ATOM 88 CA LYS A 6 1.322 -5.656 -6.715 1.00 0.00 C ATOM 89 C LYS A 6 1.958 -5.919 -5.349 1.00 0.00 C ATOM 90 O LYS A 6 2.962 -5.299 -4.998 1.00 0.00 O ATOM 91 CB LYS A 6 1.740 -6.661 -7.791 1.00 0.00 C ATOM 92 CG LYS A 6 3.257 -6.854 -7.801 1.00 0.00 C ATOM 93 CD LYS A 6 3.709 -7.578 -9.071 1.00 0.00 C ATOM 94 CE LYS A 6 3.250 -9.037 -9.065 1.00 0.00 C ATOM 95 NZ LYS A 6 3.841 -9.772 -10.205 1.00 0.00 N ATOM 0 H LYS A 6 2.280 -4.236 -7.922 1.00 0.00 H new ATOM 0 HA LYS A 6 0.246 -5.781 -6.595 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.249 -7.617 -7.611 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.408 -6.312 -8.769 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.751 -5.885 -7.735 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.560 -7.426 -6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.305 -7.070 -9.947 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.795 -7.535 -9.151 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.542 -9.512 -8.128 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.162 -9.082 -9.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.519 -10.761 -10.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.542 -9.328 -11.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.878 -9.745 -10.135 1.00 0.00 H new ATOM 109 N CYS A 7 1.350 -6.839 -4.614 1.00 0.00 N ATOM 110 CA CYS A 7 1.822 -7.163 -3.279 1.00 0.00 C ATOM 111 C CYS A 7 1.263 -8.534 -2.893 1.00 0.00 C ATOM 112 O CYS A 7 0.225 -8.952 -3.404 1.00 0.00 O ATOM 113 CB CYS A 7 1.439 -6.083 -2.265 1.00 0.00 C ATOM 114 SG CYS A 7 -0.330 -5.614 -2.276 1.00 0.00 S ATOM 0 H CYS A 7 0.534 -7.370 -4.918 1.00 0.00 H new ATOM 0 HA CYS A 7 2.911 -7.201 -3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.702 -6.432 -1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.038 -5.193 -2.459 1.00 0.00 H new ATOM 119 N SER A 8 1.975 -9.196 -1.992 1.00 0.00 N ATOM 120 CA SER A 8 1.462 -10.407 -1.374 1.00 0.00 C ATOM 121 C SER A 8 0.799 -10.071 -0.037 1.00 0.00 C ATOM 122 O SER A 8 -0.131 -10.756 0.387 1.00 0.00 O ATOM 123 CB SER A 8 2.576 -11.435 -1.172 1.00 0.00 C ATOM 124 OG SER A 8 3.630 -10.928 -0.358 1.00 0.00 O ATOM 0 H SER A 8 2.903 -8.916 -1.675 1.00 0.00 H new ATOM 0 HA SER A 8 0.718 -10.844 -2.040 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.162 -12.332 -0.712 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.977 -11.730 -2.142 1.00 0.00 H new ATOM 0 HG SER A 8 4.239 -11.658 -0.120 1.00 0.00 H new ATOM 130 N GLU A 9 1.303 -9.019 0.589 1.00 0.00 N ATOM 131 CA GLU A 9 1.001 -8.766 1.988 1.00 0.00 C ATOM 132 C GLU A 9 1.013 -7.263 2.271 1.00 0.00 C ATOM 133 O GLU A 9 1.560 -6.485 1.490 1.00 0.00 O ATOM 134 CB GLU A 9 1.983 -9.503 2.902 1.00 0.00 C ATOM 135 CG GLU A 9 1.595 -10.976 3.050 1.00 0.00 C ATOM 136 CD GLU A 9 0.251 -11.120 3.765 1.00 0.00 C ATOM 137 OE1 GLU A 9 0.138 -10.767 4.949 1.00 0.00 O ATOM 138 OE2 GLU A 9 -0.698 -11.616 3.047 1.00 0.00 O ATOM 0 H GLU A 9 1.918 -8.332 0.154 1.00 0.00 H new ATOM 0 HA GLU A 9 0.002 -9.147 2.198 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.991 -9.428 2.494 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.000 -9.027 3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.539 -11.442 2.066 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.367 -11.505 3.609 1.00 0.00 H new ATOM 146 N SER A 10 0.403 -6.898 3.389 1.00 0.00 N ATOM 147 CA SER A 10 0.026 -5.514 3.619 1.00 0.00 C ATOM 148 C SER A 10 1.241 -4.712 4.090 1.00 0.00 C ATOM 149 O SER A 10 1.361 -3.525 3.788 1.00 0.00 O ATOM 150 CB SER A 10 -1.106 -5.415 4.643 1.00 0.00 C ATOM 151 OG SER A 10 -2.363 -5.795 4.089 1.00 0.00 O ATOM 0 H SER A 10 0.160 -7.537 4.146 1.00 0.00 H new ATOM 0 HA SER A 10 -0.334 -5.096 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.879 -6.053 5.497 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.169 -4.393 5.016 1.00 0.00 H new ATOM 0 HG SER A 10 -3.059 -5.720 4.775 1.00 0.00 H new ATOM 157 N TYR A 11 2.110 -5.391 4.823 1.00 0.00 N ATOM 158 CA TYR A 11 3.276 -4.741 5.395 1.00 0.00 C ATOM 159 C TYR A 11 4.281 -4.360 4.306 1.00 0.00 C ATOM 160 O TYR A 11 5.222 -3.610 4.559 1.00 0.00 O ATOM 161 CB TYR A 11 3.919 -5.770 6.328 1.00 0.00 C ATOM 162 CG TYR A 11 4.674 -6.884 5.599 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.953 -6.660 5.135 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.075 -8.113 5.407 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.665 -7.708 4.449 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.785 -9.161 4.722 1.00 0.00 C ATOM 167 CZ TYR A 11 6.045 -8.906 4.277 1.00 0.00 C ATOM 168 OH TYR A 11 6.716 -9.896 3.629 1.00 0.00 O ATOM 0 H TYR A 11 2.030 -6.386 5.034 1.00 0.00 H new ATOM 0 HA TYR A 11 2.988 -3.827 5.915 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.608 -5.257 6.999 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.143 -6.217 6.949 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.421 -5.699 5.286 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.073 -8.288 5.771 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.667 -7.546 4.080 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.328 -10.127 4.565 1.00 0.00 H new ATOM 0 HH TYR A 11 6.152 -10.696 3.579 1.00 0.00 H new ATOM 178 N GLN A 12 4.046 -4.895 3.116 1.00 0.00 N ATOM 179 CA GLN A 12 4.835 -4.515 1.956 1.00 0.00 C ATOM 180 C GLN A 12 4.414 -3.132 1.458 1.00 0.00 C ATOM 181 O GLN A 12 5.239 -2.370 0.957 1.00 0.00 O ATOM 182 CB GLN A 12 4.713 -5.560 0.845 1.00 0.00 C ATOM 183 CG GLN A 12 5.222 -6.923 1.314 1.00 0.00 C ATOM 184 CD GLN A 12 4.841 -8.023 0.322 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.054 -7.826 -0.590 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.441 -9.188 0.549 1.00 0.00 N ATOM 0 H GLN A 12 3.321 -5.588 2.930 1.00 0.00 H new ATOM 0 HA GLN A 12 5.883 -4.468 2.252 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.672 -5.645 0.534 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.281 -5.236 -0.027 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.306 -6.891 1.428 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.805 -7.153 2.295 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.089 -9.284 1.331 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.253 -9.985 -0.059 1.00 0.00 H new ATOM 195 N CYS A 13 3.128 -2.848 1.614 1.00 0.00 N ATOM 196 CA CYS A 13 2.546 -1.661 1.012 1.00 0.00 C ATOM 197 C CYS A 13 2.761 -0.484 1.965 1.00 0.00 C ATOM 198 O CYS A 13 2.932 0.652 1.526 1.00 0.00 O ATOM 199 CB CYS A 13 1.066 -1.863 0.679 1.00 0.00 C ATOM 200 SG CYS A 13 0.716 -3.272 -0.435 1.00 0.00 S ATOM 0 H CYS A 13 2.474 -3.420 2.148 1.00 0.00 H new ATOM 0 HA CYS A 13 3.039 -1.453 0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.515 -2.007 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.683 -0.951 0.220 1.00 0.00 H new ATOM 205 N PHE A 14 2.743 -0.796 3.253 1.00 0.00 N ATOM 206 CA PHE A 14 2.546 0.225 4.267 1.00 0.00 C ATOM 207 C PHE A 14 3.611 1.318 4.161 1.00 0.00 C ATOM 208 O PHE A 14 3.295 2.505 4.223 1.00 0.00 O ATOM 209 CB PHE A 14 2.674 -0.465 5.627 1.00 0.00 C ATOM 210 CG PHE A 14 3.454 0.344 6.664 1.00 0.00 C ATOM 211 CD1 PHE A 14 3.025 1.584 7.023 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.576 -0.177 7.229 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.749 2.335 7.986 1.00 0.00 C ATOM 214 CE2 PHE A 14 5.301 0.575 8.192 1.00 0.00 C ATOM 215 CZ PHE A 14 4.873 1.815 8.550 1.00 0.00 C ATOM 0 H PHE A 14 2.862 -1.741 3.617 1.00 0.00 H new ATOM 0 HA PHE A 14 1.570 0.693 4.138 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.676 -0.668 6.015 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.164 -1.429 5.489 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.133 1.997 6.575 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.916 -1.162 6.946 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.408 3.319 8.271 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.193 0.162 8.640 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.425 2.387 9.281 1.00 0.00 H new ATOM 225 N PRO A 15 4.883 0.866 3.999 1.00 0.00 N ATOM 226 CA PRO A 15 5.999 1.791 3.900 1.00 0.00 C ATOM 227 C PRO A 15 6.029 2.470 2.530 1.00 0.00 C ATOM 228 O PRO A 15 6.383 3.644 2.421 1.00 0.00 O ATOM 229 CB PRO A 15 7.234 0.949 4.174 1.00 0.00 C ATOM 230 CG PRO A 15 6.811 -0.494 3.955 1.00 0.00 C ATOM 231 CD PRO A 15 5.292 -0.532 3.906 1.00 0.00 C ATOM 0 HA PRO A 15 5.928 2.613 4.612 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.050 1.223 3.505 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.592 1.101 5.192 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.233 -0.879 3.026 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.183 -1.127 4.760 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.937 -0.988 2.982 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.884 -1.120 4.728 1.00 0.00 H new ATOM 239 N VAL A 16 5.652 1.704 1.518 1.00 0.00 N ATOM 240 CA VAL A 16 5.516 2.248 0.177 1.00 0.00 C ATOM 241 C VAL A 16 4.549 3.433 0.208 1.00 0.00 C ATOM 242 O VAL A 16 4.802 4.462 -0.418 1.00 0.00 O ATOM 243 CB VAL A 16 5.081 1.147 -0.793 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.047 1.673 -1.791 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.288 0.547 -1.519 1.00 0.00 C ATOM 0 H VAL A 16 5.436 0.710 1.599 1.00 0.00 H new ATOM 0 HA VAL A 16 6.475 2.620 -0.183 1.00 0.00 H new ATOM 0 HB VAL A 16 4.612 0.354 -0.211 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.755 0.871 -2.469 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.170 2.030 -1.252 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.479 2.493 -2.364 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.951 -0.233 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.798 1.328 -2.083 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.975 0.118 -0.790 1.00 0.00 H new ATOM 255 N CYS A 17 3.462 3.250 0.942 1.00 0.00 N ATOM 256 CA CYS A 17 2.394 4.234 0.957 1.00 0.00 C ATOM 257 C CYS A 17 2.851 5.427 1.800 1.00 0.00 C ATOM 258 O CYS A 17 2.689 6.576 1.397 1.00 0.00 O ATOM 259 CB CYS A 17 1.083 3.640 1.474 1.00 0.00 C ATOM 260 SG CYS A 17 0.302 2.416 0.359 1.00 0.00 S ATOM 0 H CYS A 17 3.298 2.434 1.531 1.00 0.00 H new ATOM 0 HA CYS A 17 2.189 4.566 -0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.270 3.165 2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.377 4.452 1.651 1.00 0.00 H new ATOM 265 N LYS A 18 3.415 5.110 2.958 1.00 0.00 N ATOM 266 CA LYS A 18 3.806 6.139 3.905 1.00 0.00 C ATOM 267 C LYS A 18 4.896 7.014 3.282 1.00 0.00 C ATOM 268 O LYS A 18 4.948 8.217 3.529 1.00 0.00 O ATOM 269 CB LYS A 18 4.212 5.512 5.241 1.00 0.00 C ATOM 270 CG LYS A 18 4.503 6.589 6.287 1.00 0.00 C ATOM 271 CD LYS A 18 6.009 6.809 6.441 1.00 0.00 C ATOM 272 CE LYS A 18 6.298 8.055 7.280 1.00 0.00 C ATOM 273 NZ LYS A 18 5.832 7.863 8.672 1.00 0.00 N ATOM 0 H LYS A 18 3.610 4.155 3.260 1.00 0.00 H new ATOM 0 HA LYS A 18 2.961 6.791 4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.415 4.860 5.598 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.095 4.889 5.101 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.023 7.523 5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.075 6.296 7.245 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.461 5.936 6.912 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.467 6.914 5.458 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.368 8.264 7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.801 8.920 6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.111 8.683 9.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.796 7.770 8.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.261 7.001 9.066 1.00 0.00 H new ATOM 287 N SER A 19 5.739 6.374 2.484 1.00 0.00 N ATOM 288 CA SER A 19 6.863 7.065 1.875 1.00 0.00 C ATOM 289 C SER A 19 6.385 7.889 0.679 1.00 0.00 C ATOM 290 O SER A 19 6.452 9.118 0.699 1.00 0.00 O ATOM 291 CB SER A 19 7.946 6.077 1.440 1.00 0.00 C ATOM 292 OG SER A 19 9.039 6.730 0.799 1.00 0.00 O ATOM 0 H SER A 19 5.666 5.385 2.245 1.00 0.00 H new ATOM 0 HA SER A 19 7.297 7.734 2.618 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.310 5.532 2.311 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.514 5.342 0.761 1.00 0.00 H new ATOM 0 HG SER A 19 9.710 6.065 0.538 1.00 0.00 H new ATOM 298 N ARG A 20 5.911 7.181 -0.337 1.00 0.00 N ATOM 299 CA ARG A 20 5.839 7.745 -1.673 1.00 0.00 C ATOM 300 C ARG A 20 4.544 8.542 -1.843 1.00 0.00 C ATOM 301 O ARG A 20 4.544 9.610 -2.455 1.00 0.00 O ATOM 302 CB ARG A 20 5.897 6.647 -2.737 1.00 0.00 C ATOM 303 CG ARG A 20 6.207 7.237 -4.115 1.00 0.00 C ATOM 304 CD ARG A 20 4.948 7.297 -4.981 1.00 0.00 C ATOM 305 NE ARG A 20 4.706 5.983 -5.618 1.00 0.00 N ATOM 306 CZ ARG A 20 3.859 5.785 -6.637 1.00 0.00 C ATOM 307 NH1 ARG A 20 3.010 6.756 -7.000 1.00 0.00 N ATOM 308 NH2 ARG A 20 3.858 4.617 -7.292 1.00 0.00 N ATOM 0 H ARG A 20 5.573 6.222 -0.260 1.00 0.00 H new ATOM 0 HA ARG A 20 6.696 8.406 -1.801 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.660 5.916 -2.470 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.945 6.116 -2.770 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.622 8.238 -4.001 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.966 6.632 -4.611 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.090 7.577 -4.370 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.059 8.066 -5.746 1.00 0.00 H new ATOM 0 HE ARG A 20 5.217 5.177 -5.258 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.009 7.645 -6.501 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.365 6.606 -7.776 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.503 3.877 -7.015 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.213 4.468 -8.068 1.00 0.00 H new ATOM 322 N PHE A 21 3.471 7.994 -1.291 1.00 0.00 N ATOM 323 CA PHE A 21 2.163 8.612 -1.424 1.00 0.00 C ATOM 324 C PHE A 21 1.878 9.552 -0.252 1.00 0.00 C ATOM 325 O PHE A 21 1.040 10.445 -0.356 1.00 0.00 O ATOM 326 CB PHE A 21 1.132 7.480 -1.418 1.00 0.00 C ATOM 327 CG PHE A 21 1.134 6.630 -2.689 1.00 0.00 C ATOM 328 CD1 PHE A 21 2.039 5.624 -2.832 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.233 6.878 -3.676 1.00 0.00 C ATOM 330 CE1 PHE A 21 2.042 4.833 -4.012 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.235 6.088 -4.855 1.00 0.00 C ATOM 332 CZ PHE A 21 1.139 5.082 -4.998 1.00 0.00 C ATOM 0 H PHE A 21 3.481 7.129 -0.751 1.00 0.00 H new ATOM 0 HA PHE A 21 2.120 9.198 -2.342 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.322 6.834 -0.561 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.139 7.908 -1.281 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.755 5.427 -2.048 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.485 7.677 -3.563 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.761 4.035 -4.126 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.481 6.286 -5.639 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.140 4.481 -5.895 1.00 0.00 H new ATOM 342 N GLY A 22 2.593 9.318 0.840 1.00 0.00 N ATOM 343 CA GLY A 22 2.515 10.203 1.989 1.00 0.00 C ATOM 344 C GLY A 22 1.253 9.927 2.809 1.00 0.00 C ATOM 345 O GLY A 22 0.749 10.815 3.496 1.00 0.00 O ATOM 0 H GLY A 22 3.229 8.528 0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.397 10.070 2.616 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.516 11.240 1.654 1.00 0.00 H new ATOM 349 N LYS A 23 0.778 8.694 2.709 1.00 0.00 N ATOM 350 CA LYS A 23 -0.446 8.307 3.387 1.00 0.00 C ATOM 351 C LYS A 23 -0.120 7.897 4.824 1.00 0.00 C ATOM 352 O LYS A 23 1.047 7.834 5.207 1.00 0.00 O ATOM 353 CB LYS A 23 -1.181 7.226 2.591 1.00 0.00 C ATOM 354 CG LYS A 23 -1.668 7.771 1.248 1.00 0.00 C ATOM 355 CD LYS A 23 -3.196 7.756 1.173 1.00 0.00 C ATOM 356 CE LYS A 23 -3.679 8.095 -0.240 1.00 0.00 C ATOM 357 NZ LYS A 23 -5.120 7.788 -0.383 1.00 0.00 N ATOM 0 H LYS A 23 1.219 7.950 2.168 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.133 9.151 3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.517 6.378 2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.030 6.858 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.303 8.789 1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.254 7.172 0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.568 6.773 1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.606 8.474 1.883 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.504 9.151 -0.447 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.106 7.527 -0.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.435 8.040 -1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.276 6.772 -0.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.663 8.336 0.315 1.00 0.00 H new ATOM 371 N THR A 24 -1.173 7.629 5.583 1.00 0.00 N ATOM 372 CA THR A 24 -1.011 7.184 6.957 1.00 0.00 C ATOM 373 C THR A 24 -0.632 5.703 6.998 1.00 0.00 C ATOM 374 O THR A 24 0.246 5.304 7.762 1.00 0.00 O ATOM 375 CB THR A 24 -2.305 7.500 7.711 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.337 7.118 6.806 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.517 9.004 7.904 1.00 0.00 C ATOM 0 H THR A 24 -2.141 7.711 5.273 1.00 0.00 H new ATOM 0 HA THR A 24 -0.193 7.710 7.449 1.00 0.00 H new ATOM 0 HB THR A 24 -2.288 7.007 8.683 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.211 7.288 7.216 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.448 9.174 8.444 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.686 9.418 8.475 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.568 9.492 6.931 1.00 0.00 H new ATOM 385 N ASN A 25 -1.311 4.928 6.166 1.00 0.00 N ATOM 386 CA ASN A 25 -1.120 3.487 6.160 1.00 0.00 C ATOM 387 C ASN A 25 -1.684 2.907 4.860 1.00 0.00 C ATOM 388 O ASN A 25 -2.481 3.553 4.183 1.00 0.00 O ATOM 389 CB ASN A 25 -1.855 2.830 7.329 1.00 0.00 C ATOM 390 CG ASN A 25 -1.369 1.394 7.545 1.00 0.00 C ATOM 391 OD1 ASN A 25 -0.339 0.979 7.041 1.00 0.00 O ATOM 392 ND2 ASN A 25 -2.165 0.664 8.320 1.00 0.00 N ATOM 0 H ASN A 25 -1.995 5.270 5.491 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.052 3.288 6.248 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.696 3.412 8.237 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.928 2.829 7.135 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.927 -0.307 8.525 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.013 1.074 8.710 1.00 0.00 H new ATOM 399 N GLY A 26 -1.245 1.696 4.552 1.00 0.00 N ATOM 400 CA GLY A 26 -1.741 0.997 3.378 1.00 0.00 C ATOM 401 C GLY A 26 -1.977 -0.484 3.680 1.00 0.00 C ATOM 402 O GLY A 26 -1.576 -0.978 4.733 1.00 0.00 O ATOM 0 H GLY A 26 -0.552 1.181 5.094 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.671 1.456 3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.025 1.096 2.562 1.00 0.00 H new ATOM 406 N ARG A 27 -2.626 -1.151 2.738 1.00 0.00 N ATOM 407 CA ARG A 27 -2.947 -2.559 2.903 1.00 0.00 C ATOM 408 C ARG A 27 -3.153 -3.220 1.539 1.00 0.00 C ATOM 409 O ARG A 27 -3.461 -2.545 0.558 1.00 0.00 O ATOM 410 CB ARG A 27 -4.211 -2.740 3.747 1.00 0.00 C ATOM 411 CG ARG A 27 -5.405 -2.031 3.104 1.00 0.00 C ATOM 412 CD ARG A 27 -6.661 -2.183 3.965 1.00 0.00 C ATOM 413 NE ARG A 27 -7.108 -3.594 3.965 1.00 0.00 N ATOM 414 CZ ARG A 27 -7.131 -4.375 5.052 1.00 0.00 C ATOM 415 NH1 ARG A 27 -6.342 -4.093 6.097 1.00 0.00 N ATOM 416 NH2 ARG A 27 -7.941 -5.442 5.094 1.00 0.00 N ATOM 0 H ARG A 27 -2.939 -0.743 1.857 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.110 -3.032 3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.430 -3.802 3.857 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.044 -2.343 4.748 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.176 -0.974 2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.587 -2.445 2.112 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.454 -1.859 4.985 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.455 -1.542 3.581 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.418 -3.997 3.081 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.723 -3.283 6.065 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.360 -4.688 6.925 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.540 -5.659 4.298 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.958 -6.037 5.922 1.00 0.00 H new ATOM 430 N CYS A 28 -2.976 -4.533 1.521 1.00 0.00 N ATOM 431 CA CYS A 28 -2.991 -5.272 0.270 1.00 0.00 C ATOM 432 C CYS A 28 -4.423 -5.744 0.007 1.00 0.00 C ATOM 433 O CYS A 28 -4.923 -6.632 0.695 1.00 0.00 O ATOM 434 CB CYS A 28 -2.002 -6.439 0.291 1.00 0.00 C ATOM 435 SG CYS A 28 -1.472 -7.026 -1.360 1.00 0.00 S ATOM 0 H CYS A 28 -2.822 -5.104 2.352 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.669 -4.621 -0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.119 -6.138 0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.456 -7.272 0.829 1.00 0.00 H new ATOM 440 N VAL A 29 -5.042 -5.126 -0.989 1.00 0.00 N ATOM 441 CA VAL A 29 -6.377 -5.523 -1.399 1.00 0.00 C ATOM 442 C VAL A 29 -6.287 -6.350 -2.684 1.00 0.00 C ATOM 443 O VAL A 29 -5.938 -5.827 -3.741 1.00 0.00 O ATOM 444 CB VAL A 29 -7.268 -4.287 -1.547 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.661 -4.672 -2.049 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.355 -3.514 -0.229 1.00 0.00 C ATOM 0 H VAL A 29 -4.643 -4.354 -1.523 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.838 -6.152 -0.638 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.813 -3.633 -2.291 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.274 -3.776 -2.145 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.576 -5.159 -3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.127 -5.356 -1.340 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.994 -2.641 -0.361 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.776 -4.158 0.543 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.358 -3.192 0.071 1.00 0.00 H new ATOM 456 N ASN A 30 -6.607 -7.628 -2.550 1.00 0.00 N ATOM 457 CA ASN A 30 -6.743 -8.492 -3.710 1.00 0.00 C ATOM 458 C ASN A 30 -5.429 -8.490 -4.497 1.00 0.00 C ATOM 459 O ASN A 30 -5.438 -8.531 -5.726 1.00 0.00 O ATOM 460 CB ASN A 30 -7.851 -7.996 -4.640 1.00 0.00 C ATOM 461 CG ASN A 30 -9.171 -7.837 -3.884 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.368 -8.377 -2.808 1.00 0.00 O ATOM 463 ND2 ASN A 30 -10.062 -7.069 -4.505 1.00 0.00 N ATOM 0 H ASN A 30 -6.776 -8.087 -1.655 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.990 -9.494 -3.358 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.562 -7.041 -5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.982 -8.699 -5.463 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.975 -6.902 -4.081 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.832 -6.647 -5.405 1.00 0.00 H new ATOM 470 N GLY A 31 -4.332 -8.443 -3.755 1.00 0.00 N ATOM 471 CA GLY A 31 -3.021 -8.660 -4.344 1.00 0.00 C ATOM 472 C GLY A 31 -2.462 -7.361 -4.928 1.00 0.00 C ATOM 473 O GLY A 31 -1.459 -7.379 -5.641 1.00 0.00 O ATOM 0 H GLY A 31 -4.324 -8.258 -2.752 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.338 -9.047 -3.588 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.090 -9.415 -5.127 1.00 0.00 H new ATOM 477 N PHE A 32 -3.133 -6.266 -4.604 1.00 0.00 N ATOM 478 CA PHE A 32 -2.677 -4.954 -5.032 1.00 0.00 C ATOM 479 C PHE A 32 -2.865 -3.920 -3.920 1.00 0.00 C ATOM 480 O PHE A 32 -3.823 -3.993 -3.153 1.00 0.00 O ATOM 481 CB PHE A 32 -3.533 -4.553 -6.235 1.00 0.00 C ATOM 482 CG PHE A 32 -3.107 -5.209 -7.549 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.055 -4.709 -8.249 1.00 0.00 C ATOM 484 CD2 PHE A 32 -3.780 -6.294 -8.018 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.658 -5.318 -9.469 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.384 -6.904 -9.237 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.331 -6.403 -9.938 1.00 0.00 C ATOM 0 H PHE A 32 -3.989 -6.260 -4.050 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.617 -4.991 -5.282 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.572 -4.813 -6.031 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.492 -3.470 -6.352 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.520 -3.848 -7.877 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.616 -6.692 -7.462 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.822 -4.920 -10.024 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.919 -7.766 -9.608 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.030 -6.866 -10.866 1.00 0.00 H new ATOM 497 N CYS A 33 -1.932 -2.980 -3.869 1.00 0.00 N ATOM 498 CA CYS A 33 -1.814 -2.105 -2.714 1.00 0.00 C ATOM 499 C CYS A 33 -2.993 -1.130 -2.728 1.00 0.00 C ATOM 500 O CYS A 33 -3.471 -0.743 -3.793 1.00 0.00 O ATOM 501 CB CYS A 33 -0.469 -1.376 -2.691 1.00 0.00 C ATOM 502 SG CYS A 33 0.985 -2.455 -2.433 1.00 0.00 S ATOM 0 H CYS A 33 -1.251 -2.805 -4.608 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.846 -2.698 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.345 -0.842 -3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.492 -0.626 -1.900 1.00 0.00 H new ATOM 507 N ASP A 34 -3.428 -0.760 -1.532 1.00 0.00 N ATOM 508 CA ASP A 34 -4.436 0.276 -1.390 1.00 0.00 C ATOM 509 C ASP A 34 -4.053 1.198 -0.230 1.00 0.00 C ATOM 510 O ASP A 34 -3.908 0.746 0.904 1.00 0.00 O ATOM 511 CB ASP A 34 -5.808 -0.327 -1.082 1.00 0.00 C ATOM 512 CG ASP A 34 -6.978 0.657 -1.151 1.00 0.00 C ATOM 513 OD1 ASP A 34 -6.963 1.713 -0.502 1.00 0.00 O ATOM 514 OD2 ASP A 34 -7.946 0.297 -1.923 1.00 0.00 O ATOM 0 H ASP A 34 -3.100 -1.160 -0.653 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.488 0.827 -2.329 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.996 -1.141 -1.782 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.780 -0.765 -0.084 1.00 0.00 H new ATOM 520 N CYS A 35 -3.902 2.473 -0.555 1.00 0.00 N ATOM 521 CA CYS A 35 -3.351 3.427 0.393 1.00 0.00 C ATOM 522 C CYS A 35 -4.492 4.306 0.907 1.00 0.00 C ATOM 523 O CYS A 35 -5.313 4.784 0.125 1.00 0.00 O ATOM 524 CB CYS A 35 -2.225 4.257 -0.228 1.00 0.00 C ATOM 525 SG CYS A 35 -0.885 3.279 -0.999 1.00 0.00 S ATOM 0 H CYS A 35 -4.152 2.868 -1.462 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.900 2.893 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.653 4.918 -0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.793 4.893 0.545 1.00 0.00 H new ATOM 530 N PHE A 36 -4.508 4.494 2.218 1.00 0.00 N ATOM 531 CA PHE A 36 -5.567 5.261 2.853 1.00 0.00 C ATOM 532 C PHE A 36 -5.037 6.030 4.064 1.00 0.00 C ATOM 533 O PHE A 36 -3.947 5.745 4.557 1.00 0.00 O ATOM 534 CB PHE A 36 -6.624 4.259 3.322 1.00 0.00 C ATOM 535 CG PHE A 36 -6.138 3.311 4.421 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.531 2.140 4.089 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.313 3.640 5.728 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.081 1.260 5.109 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.862 2.760 6.749 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.255 1.589 6.417 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.812 6.966 4.497 1.00 0.00 O ATOM 0 H PHE A 36 -3.804 4.128 2.859 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.976 5.985 2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.493 4.807 3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.955 3.669 2.467 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.391 1.879 3.050 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.795 4.570 5.991 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.600 0.329 4.846 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.001 3.021 7.788 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.911 0.920 7.192 1.00 0.00 H new TER 551 PHE A 36