USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 281 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 ARG N :NH3+ -139:sc= 0.148 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0861) USER MOD Single : A 10 SER OG : rot -170:sc= -1.66! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.315 X(o=-0.32,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -4.1! C(o=-4.1!,f=-5.9!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -166:sc= -2.51 (180deg=-3.05) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -15:sc= 0.628 USER MOD Single : A 30 LYS NZ :NH3+ -127:sc= -3.86! (180deg=-7.7!) USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00123 USER MOD Single : A 34 THR OG1 : rot -110:sc= -1.39 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.458 -5.801 -5.913 1.00 0.00 N ATOM 2 CA ARG A 1 2.214 -4.643 -4.998 1.00 0.00 C ATOM 3 C ARG A 1 3.512 -3.788 -5.008 1.00 0.00 C ATOM 4 O ARG A 1 4.221 -3.790 -5.997 1.00 0.00 O ATOM 5 CB ARG A 1 1.889 -5.196 -3.568 1.00 0.00 C ATOM 6 CG ARG A 1 1.101 -4.170 -2.688 1.00 0.00 C ATOM 7 CD ARG A 1 -0.371 -4.082 -3.137 1.00 0.00 C ATOM 8 NE ARG A 1 -1.017 -3.013 -2.317 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.703 -3.329 -1.258 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.076 -3.637 -0.165 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.996 -3.323 -1.341 1.00 0.00 N ATOM 0 H1 ARG A 1 1.605 -5.982 -6.480 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.254 -5.582 -6.546 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.685 -6.646 -5.351 1.00 0.00 H new ATOM 0 HA ARG A 1 1.371 -4.028 -5.312 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.305 -6.112 -3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.819 -5.460 -3.065 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.149 -4.469 -1.641 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.568 -3.188 -2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.436 -3.845 -4.199 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.876 -5.037 -2.992 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.920 -2.034 -2.588 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.056 -3.630 -0.143 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.603 -3.887 0.672 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.449 -3.075 -2.220 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.560 -3.566 -0.527 1.00 0.00 H new ATOM 27 N SER A 2 3.788 -3.103 -3.927 1.00 0.00 N ATOM 28 CA SER A 2 5.014 -2.240 -3.827 1.00 0.00 C ATOM 29 C SER A 2 5.782 -2.506 -2.523 1.00 0.00 C ATOM 30 O SER A 2 6.395 -1.620 -1.954 1.00 0.00 O ATOM 31 CB SER A 2 4.585 -0.768 -3.873 1.00 0.00 C ATOM 32 OG SER A 2 3.781 -0.684 -5.041 1.00 0.00 O ATOM 0 H SER A 2 3.205 -3.103 -3.090 1.00 0.00 H new ATOM 0 HA SER A 2 5.675 -2.475 -4.661 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.025 -0.487 -2.981 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.446 -0.102 -3.932 1.00 0.00 H new ATOM 0 HG SER A 2 3.458 0.235 -5.150 1.00 0.00 H new ATOM 38 N CYS A 3 5.726 -3.733 -2.079 1.00 0.00 N ATOM 39 CA CYS A 3 6.439 -4.106 -0.812 1.00 0.00 C ATOM 40 C CYS A 3 7.930 -4.315 -1.109 1.00 0.00 C ATOM 41 O CYS A 3 8.328 -5.361 -1.587 1.00 0.00 O ATOM 42 CB CYS A 3 5.803 -5.406 -0.232 1.00 0.00 C ATOM 43 SG CYS A 3 4.300 -5.220 0.763 1.00 0.00 S ATOM 0 H CYS A 3 5.221 -4.494 -2.533 1.00 0.00 H new ATOM 0 HA CYS A 3 6.341 -3.308 -0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.577 -6.072 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.554 -5.905 0.380 1.00 0.00 H new ATOM 48 N ILE A 4 8.733 -3.324 -0.823 1.00 0.00 N ATOM 49 CA ILE A 4 10.185 -3.461 -1.090 1.00 0.00 C ATOM 50 C ILE A 4 10.987 -2.908 0.063 1.00 0.00 C ATOM 51 O ILE A 4 10.525 -2.172 0.907 1.00 0.00 O ATOM 52 CB ILE A 4 10.532 -2.710 -2.430 1.00 0.00 C ATOM 53 CG1 ILE A 4 10.165 -1.194 -2.301 1.00 0.00 C ATOM 54 CG2 ILE A 4 9.716 -3.349 -3.585 1.00 0.00 C ATOM 55 CD1 ILE A 4 10.493 -0.417 -3.605 1.00 0.00 C ATOM 0 H ILE A 4 8.444 -2.433 -0.419 1.00 0.00 H new ATOM 0 HA ILE A 4 10.441 -4.515 -1.195 1.00 0.00 H new ATOM 0 HB ILE A 4 11.599 -2.797 -2.636 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.104 -1.093 -2.073 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.713 -0.755 -1.467 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.947 -2.838 -4.520 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.976 -4.404 -3.674 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.651 -3.255 -3.373 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.226 0.632 -3.480 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.559 -0.497 -3.818 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.925 -0.840 -4.433 1.00 0.00 H new ATOM 67 N ASP A 5 12.205 -3.333 0.019 1.00 0.00 N ATOM 68 CA ASP A 5 13.207 -2.955 1.029 1.00 0.00 C ATOM 69 C ASP A 5 14.558 -2.534 0.475 1.00 0.00 C ATOM 70 O ASP A 5 14.957 -3.015 -0.564 1.00 0.00 O ATOM 71 CB ASP A 5 13.399 -4.132 1.873 1.00 0.00 C ATOM 72 CG ASP A 5 14.147 -5.224 1.063 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.502 -5.844 0.233 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.329 -5.369 1.318 1.00 0.00 O ATOM 0 H ASP A 5 12.560 -3.954 -0.708 1.00 0.00 H new ATOM 0 HA ASP A 5 12.828 -2.079 1.556 1.00 0.00 H new ATOM 0 HB2 ASP A 5 13.970 -3.867 2.763 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.436 -4.511 2.214 1.00 0.00 H new ATOM 79 N THR A 6 15.212 -1.667 1.183 1.00 0.00 N ATOM 80 CA THR A 6 16.568 -1.221 0.709 1.00 0.00 C ATOM 81 C THR A 6 17.541 -2.237 1.363 1.00 0.00 C ATOM 82 O THR A 6 18.642 -2.483 0.908 1.00 0.00 O ATOM 83 CB THR A 6 16.834 0.203 1.203 1.00 0.00 C ATOM 84 OG1 THR A 6 15.632 0.888 0.870 1.00 0.00 O ATOM 85 CG2 THR A 6 17.913 0.884 0.335 1.00 0.00 C ATOM 0 H THR A 6 14.886 -1.248 2.054 1.00 0.00 H new ATOM 0 HA THR A 6 16.671 -1.199 -0.376 1.00 0.00 H new ATOM 0 HB THR A 6 17.133 0.210 2.251 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.700 1.824 1.151 1.00 0.00 H new ATOM 0 HG21 THR A 6 18.089 1.896 0.701 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.839 0.312 0.390 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.574 0.926 -0.700 1.00 0.00 H new ATOM 93 N ILE A 7 17.058 -2.786 2.447 1.00 0.00 N ATOM 94 CA ILE A 7 17.747 -3.806 3.282 1.00 0.00 C ATOM 95 C ILE A 7 16.521 -4.553 3.835 1.00 0.00 C ATOM 96 O ILE A 7 15.551 -3.881 4.125 1.00 0.00 O ATOM 97 CB ILE A 7 18.576 -3.137 4.410 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.708 -2.295 5.334 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.678 -2.244 3.800 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.117 -3.146 6.485 1.00 0.00 C ATOM 0 H ILE A 7 16.136 -2.542 2.810 1.00 0.00 H new ATOM 0 HA ILE A 7 18.469 -4.434 2.760 1.00 0.00 H new ATOM 0 HB ILE A 7 19.023 -3.938 4.999 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.300 -1.480 5.749 1.00 0.00 H new ATOM 0 HG13 ILE A 7 16.898 -1.841 4.762 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.254 -1.779 4.600 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.339 -2.852 3.183 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.220 -1.469 3.186 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.502 -2.514 7.126 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.504 -3.946 6.069 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.928 -3.578 7.071 1.00 0.00 H new ATOM 112 N PRO A 8 16.503 -5.853 3.976 1.00 0.00 N ATOM 113 CA PRO A 8 15.404 -6.562 4.650 1.00 0.00 C ATOM 114 C PRO A 8 15.994 -6.946 6.006 1.00 0.00 C ATOM 115 O PRO A 8 16.692 -6.228 6.695 1.00 0.00 O ATOM 116 CB PRO A 8 15.179 -7.695 3.684 1.00 0.00 C ATOM 117 CG PRO A 8 16.643 -8.181 3.437 1.00 0.00 C ATOM 118 CD PRO A 8 17.491 -6.862 3.512 1.00 0.00 C ATOM 0 HA PRO A 8 14.458 -6.060 4.854 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.552 -8.479 4.108 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.696 -7.362 2.765 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.958 -8.903 4.191 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.745 -8.668 2.467 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.326 -6.958 4.206 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.912 -6.598 2.542 1.00 0.00 H new ATOM 126 N LYS A 9 15.644 -8.165 6.261 1.00 0.00 N ATOM 127 CA LYS A 9 15.989 -8.981 7.444 1.00 0.00 C ATOM 128 C LYS A 9 17.380 -8.603 7.965 1.00 0.00 C ATOM 129 O LYS A 9 17.673 -8.586 9.145 1.00 0.00 O ATOM 130 CB LYS A 9 15.951 -10.391 6.936 1.00 0.00 C ATOM 131 CG LYS A 9 15.943 -11.452 8.062 1.00 0.00 C ATOM 132 CD LYS A 9 14.610 -11.389 8.855 1.00 0.00 C ATOM 133 CE LYS A 9 14.384 -12.686 9.670 1.00 0.00 C ATOM 134 NZ LYS A 9 15.551 -12.977 10.554 1.00 0.00 N ATOM 0 H LYS A 9 15.058 -8.686 5.608 1.00 0.00 H new ATOM 0 HA LYS A 9 15.309 -8.832 8.282 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.063 -10.522 6.317 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.815 -10.561 6.294 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.073 -12.446 7.635 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.783 -11.283 8.736 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.624 -10.531 9.527 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.779 -11.240 8.165 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.482 -12.587 10.274 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.222 -13.522 8.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.307 -13.748 11.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.365 -13.261 9.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.795 -12.125 11.099 1.00 0.00 H new ATOM 148 N SER A 10 18.201 -8.299 7.002 1.00 0.00 N ATOM 149 CA SER A 10 19.608 -7.921 7.294 1.00 0.00 C ATOM 150 C SER A 10 19.754 -6.944 8.452 1.00 0.00 C ATOM 151 O SER A 10 20.628 -7.106 9.281 1.00 0.00 O ATOM 152 CB SER A 10 20.183 -7.337 6.014 1.00 0.00 C ATOM 153 OG SER A 10 19.727 -8.271 5.039 1.00 0.00 O ATOM 0 H SER A 10 17.953 -8.297 6.013 1.00 0.00 H new ATOM 0 HA SER A 10 20.152 -8.810 7.614 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.812 -6.330 5.821 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.271 -7.276 6.045 1.00 0.00 H new ATOM 0 HG SER A 10 20.166 -8.090 4.182 1.00 0.00 H new ATOM 159 N ARG A 11 18.904 -5.959 8.471 1.00 0.00 N ATOM 160 CA ARG A 11 18.967 -4.958 9.567 1.00 0.00 C ATOM 161 C ARG A 11 17.528 -4.861 10.057 1.00 0.00 C ATOM 162 O ARG A 11 17.092 -3.843 10.556 1.00 0.00 O ATOM 163 CB ARG A 11 19.454 -3.611 9.006 1.00 0.00 C ATOM 164 CG ARG A 11 20.555 -3.821 7.933 1.00 0.00 C ATOM 165 CD ARG A 11 20.973 -2.473 7.333 1.00 0.00 C ATOM 166 NE ARG A 11 21.679 -1.671 8.384 1.00 0.00 N ATOM 167 CZ ARG A 11 22.893 -1.271 8.153 1.00 0.00 C ATOM 168 NH1 ARG A 11 23.806 -2.184 8.034 1.00 0.00 N ATOM 169 NH2 ARG A 11 23.117 0.003 8.051 1.00 0.00 N ATOM 0 H ARG A 11 18.172 -5.804 7.778 1.00 0.00 H new ATOM 0 HA ARG A 11 19.655 -5.230 10.368 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.614 -3.070 8.570 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.844 -2.995 9.816 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.419 -4.312 8.380 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.186 -4.479 7.146 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.627 -2.629 6.475 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.097 -1.933 6.972 1.00 0.00 H new ATOM 0 HE ARG A 11 21.215 -1.444 9.264 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.557 -3.169 8.122 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.774 -1.917 7.852 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.348 0.666 8.152 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.062 0.342 7.870 1.00 0.00 H new ATOM 183 N CYS A 12 16.842 -5.958 9.893 1.00 0.00 N ATOM 184 CA CYS A 12 15.433 -6.068 10.295 1.00 0.00 C ATOM 185 C CYS A 12 15.131 -7.394 10.954 1.00 0.00 C ATOM 186 O CYS A 12 15.323 -8.456 10.404 1.00 0.00 O ATOM 187 CB CYS A 12 14.550 -5.958 9.123 1.00 0.00 C ATOM 188 SG CYS A 12 13.766 -4.342 8.853 1.00 0.00 S ATOM 0 H CYS A 12 17.226 -6.808 9.480 1.00 0.00 H new ATOM 0 HA CYS A 12 15.256 -5.257 11.001 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.129 -6.210 8.234 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.764 -6.708 9.215 1.00 0.00 H new ATOM 193 N THR A 13 14.655 -7.277 12.138 1.00 0.00 N ATOM 194 CA THR A 13 14.285 -8.445 12.970 1.00 0.00 C ATOM 195 C THR A 13 13.153 -7.838 13.768 1.00 0.00 C ATOM 196 O THR A 13 13.085 -6.628 13.813 1.00 0.00 O ATOM 197 CB THR A 13 15.521 -8.821 13.812 1.00 0.00 C ATOM 198 OG1 THR A 13 15.702 -7.769 14.760 1.00 0.00 O ATOM 199 CG2 THR A 13 16.768 -8.714 12.910 1.00 0.00 C ATOM 0 H THR A 13 14.496 -6.378 12.593 1.00 0.00 H new ATOM 0 HA THR A 13 13.990 -9.368 12.471 1.00 0.00 H new ATOM 0 HB THR A 13 15.395 -9.810 14.252 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.480 -7.966 15.322 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.656 -8.976 13.485 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.667 -9.397 12.067 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.863 -7.693 12.540 1.00 0.00 H new ATOM 207 N ALA A 14 12.284 -8.576 14.392 1.00 0.00 N ATOM 208 CA ALA A 14 11.203 -7.867 15.150 1.00 0.00 C ATOM 209 C ALA A 14 11.769 -6.755 16.054 1.00 0.00 C ATOM 210 O ALA A 14 11.054 -5.847 16.427 1.00 0.00 O ATOM 211 CB ALA A 14 10.440 -8.898 16.004 1.00 0.00 C ATOM 0 H ALA A 14 12.265 -9.596 14.417 1.00 0.00 H new ATOM 0 HA ALA A 14 10.533 -7.392 14.433 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.650 -8.395 16.561 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.001 -9.655 15.354 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.129 -9.374 16.701 1.00 0.00 H new ATOM 217 N PHE A 15 13.035 -6.837 16.366 1.00 0.00 N ATOM 218 CA PHE A 15 13.656 -5.799 17.245 1.00 0.00 C ATOM 219 C PHE A 15 14.116 -4.569 16.464 1.00 0.00 C ATOM 220 O PHE A 15 14.231 -3.490 17.004 1.00 0.00 O ATOM 221 CB PHE A 15 14.834 -6.482 17.976 1.00 0.00 C ATOM 222 CG PHE A 15 15.503 -5.552 19.000 1.00 0.00 C ATOM 223 CD1 PHE A 15 15.014 -5.466 20.289 1.00 0.00 C ATOM 224 CD2 PHE A 15 16.604 -4.790 18.648 1.00 0.00 C ATOM 225 CE1 PHE A 15 15.612 -4.636 21.213 1.00 0.00 C ATOM 226 CE2 PHE A 15 17.205 -3.960 19.571 1.00 0.00 C ATOM 227 CZ PHE A 15 16.709 -3.881 20.856 1.00 0.00 C ATOM 0 H PHE A 15 13.666 -7.575 16.052 1.00 0.00 H new ATOM 0 HA PHE A 15 12.920 -5.423 17.956 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.474 -7.378 18.483 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.574 -6.805 17.244 1.00 0.00 H new ATOM 0 HD1 PHE A 15 14.155 -6.055 20.576 1.00 0.00 H new ATOM 0 HD2 PHE A 15 16.995 -4.846 17.643 1.00 0.00 H new ATOM 0 HE1 PHE A 15 15.221 -4.577 22.218 1.00 0.00 H new ATOM 0 HE2 PHE A 15 18.065 -3.371 19.288 1.00 0.00 H new ATOM 0 HZ PHE A 15 17.178 -3.230 21.579 1.00 0.00 H new ATOM 237 N GLN A 16 14.389 -4.742 15.210 1.00 0.00 N ATOM 238 CA GLN A 16 14.832 -3.575 14.376 1.00 0.00 C ATOM 239 C GLN A 16 13.599 -3.101 13.582 1.00 0.00 C ATOM 240 O GLN A 16 13.455 -1.948 13.239 1.00 0.00 O ATOM 241 CB GLN A 16 15.933 -4.031 13.411 1.00 0.00 C ATOM 242 CG GLN A 16 17.188 -4.556 14.135 1.00 0.00 C ATOM 243 CD GLN A 16 18.095 -3.390 14.535 1.00 0.00 C ATOM 244 OE1 GLN A 16 19.127 -3.168 13.932 1.00 0.00 O ATOM 245 NE2 GLN A 16 17.779 -2.614 15.526 1.00 0.00 N ATOM 0 H GLN A 16 14.329 -5.633 14.717 1.00 0.00 H new ATOM 0 HA GLN A 16 15.228 -2.769 14.994 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.539 -4.814 12.763 1.00 0.00 H new ATOM 0 HB3 GLN A 16 16.213 -3.197 12.768 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.896 -5.120 15.021 1.00 0.00 H new ATOM 0 HG3 GLN A 16 17.731 -5.242 13.485 1.00 0.00 H new ATOM 0 HE21 GLN A 16 16.919 -2.779 16.048 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.391 -1.839 15.783 1.00 0.00 H new ATOM 254 N CYS A 17 12.726 -4.038 13.337 1.00 0.00 N ATOM 255 CA CYS A 17 11.466 -3.826 12.575 1.00 0.00 C ATOM 256 C CYS A 17 10.300 -3.248 13.364 1.00 0.00 C ATOM 257 O CYS A 17 9.638 -2.372 12.847 1.00 0.00 O ATOM 258 CB CYS A 17 11.063 -5.178 11.982 1.00 0.00 C ATOM 259 SG CYS A 17 12.341 -5.988 10.996 1.00 0.00 S ATOM 0 H CYS A 17 12.846 -4.999 13.656 1.00 0.00 H new ATOM 0 HA CYS A 17 11.680 -3.068 11.821 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.776 -5.844 12.796 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.180 -5.036 11.359 1.00 0.00 H new ATOM 264 N LYS A 18 10.043 -3.697 14.571 1.00 0.00 N ATOM 265 CA LYS A 18 8.871 -3.095 15.279 1.00 0.00 C ATOM 266 C LYS A 18 9.253 -1.948 16.188 1.00 0.00 C ATOM 267 O LYS A 18 8.436 -1.167 16.634 1.00 0.00 O ATOM 268 CB LYS A 18 8.223 -4.288 15.982 1.00 0.00 C ATOM 269 CG LYS A 18 7.633 -5.138 14.811 1.00 0.00 C ATOM 270 CD LYS A 18 7.112 -6.502 15.247 1.00 0.00 C ATOM 271 CE LYS A 18 6.623 -7.205 13.960 1.00 0.00 C ATOM 272 NZ LYS A 18 6.176 -8.591 14.260 1.00 0.00 N ATOM 0 H LYS A 18 10.563 -4.416 15.074 1.00 0.00 H new ATOM 0 HA LYS A 18 8.168 -2.607 14.604 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.952 -4.856 16.560 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.445 -3.969 16.676 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.821 -4.581 14.343 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.403 -5.278 14.052 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.896 -7.082 15.734 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.300 -6.397 15.967 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.802 -6.639 13.519 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.426 -7.227 13.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.851 -9.048 13.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.969 -9.133 14.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.395 -8.563 14.946 1.00 0.00 H new ATOM 286 N HIS A 19 10.525 -1.904 16.448 1.00 0.00 N ATOM 287 CA HIS A 19 11.111 -0.859 17.306 1.00 0.00 C ATOM 288 C HIS A 19 11.485 0.366 16.477 1.00 0.00 C ATOM 289 O HIS A 19 11.242 1.467 16.924 1.00 0.00 O ATOM 290 CB HIS A 19 12.321 -1.436 17.955 1.00 0.00 C ATOM 291 CG HIS A 19 12.000 -2.641 18.745 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.850 -3.178 18.740 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.772 -3.406 19.590 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.886 -4.191 19.507 1.00 0.00 C ATOM 295 NE2 HIS A 19 12.050 -4.393 20.070 1.00 0.00 N ATOM 0 H HIS A 19 11.201 -2.576 16.085 1.00 0.00 H new ATOM 0 HA HIS A 19 10.391 -0.539 18.059 1.00 0.00 H new ATOM 0 HB2 HIS A 19 13.057 -1.688 17.192 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.777 -0.688 18.603 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.811 -3.223 19.822 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.031 -4.829 19.679 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.327 -5.131 20.718 1.00 0.00 H new ATOM 303 N SER A 20 12.064 0.200 15.312 1.00 0.00 N ATOM 304 CA SER A 20 12.433 1.389 14.499 1.00 0.00 C ATOM 305 C SER A 20 11.369 1.606 13.415 1.00 0.00 C ATOM 306 O SER A 20 11.370 0.901 12.426 1.00 0.00 O ATOM 307 CB SER A 20 13.802 1.103 13.898 1.00 0.00 C ATOM 308 OG SER A 20 14.624 0.780 15.009 1.00 0.00 O ATOM 0 H SER A 20 12.293 -0.703 14.896 1.00 0.00 H new ATOM 0 HA SER A 20 12.479 2.300 15.096 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.757 0.279 13.186 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.187 1.969 13.360 1.00 0.00 H new ATOM 0 HG SER A 20 15.531 0.580 14.697 1.00 0.00 H new ATOM 314 N MET A 21 10.483 2.554 13.582 1.00 0.00 N ATOM 315 CA MET A 21 9.427 2.800 12.548 1.00 0.00 C ATOM 316 C MET A 21 10.009 2.844 11.161 1.00 0.00 C ATOM 317 O MET A 21 9.556 2.148 10.286 1.00 0.00 O ATOM 318 CB MET A 21 8.710 4.165 12.764 1.00 0.00 C ATOM 319 CG MET A 21 7.999 4.277 14.098 1.00 0.00 C ATOM 320 SD MET A 21 9.060 4.404 15.555 1.00 0.00 S ATOM 321 CE MET A 21 8.799 2.724 16.166 1.00 0.00 C ATOM 0 H MET A 21 10.443 3.172 14.393 1.00 0.00 H new ATOM 0 HA MET A 21 8.724 1.974 12.651 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.444 4.967 12.685 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.986 4.316 11.963 1.00 0.00 H new ATOM 0 HG2 MET A 21 7.350 5.152 14.069 1.00 0.00 H new ATOM 0 HG3 MET A 21 7.354 3.406 14.218 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.160 2.650 17.192 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.735 2.488 16.138 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.344 2.020 15.538 1.00 0.00 H new ATOM 331 N LYS A 22 11.004 3.662 11.003 1.00 0.00 N ATOM 332 CA LYS A 22 11.630 3.778 9.649 1.00 0.00 C ATOM 333 C LYS A 22 12.160 2.450 9.093 1.00 0.00 C ATOM 334 O LYS A 22 12.358 2.310 7.898 1.00 0.00 O ATOM 335 CB LYS A 22 12.756 4.864 9.746 1.00 0.00 C ATOM 336 CG LYS A 22 13.860 4.481 10.765 1.00 0.00 C ATOM 337 CD LYS A 22 14.749 5.705 11.069 1.00 0.00 C ATOM 338 CE LYS A 22 15.791 5.301 12.125 1.00 0.00 C ATOM 339 NZ LYS A 22 16.725 6.436 12.393 1.00 0.00 N ATOM 0 H LYS A 22 11.410 4.248 11.732 1.00 0.00 H new ATOM 0 HA LYS A 22 10.864 4.075 8.932 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.206 5.006 8.763 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.314 5.817 10.035 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.405 4.115 11.685 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.469 3.670 10.366 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.244 6.049 10.161 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.141 6.533 11.434 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.289 5.008 13.047 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.352 4.433 11.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.424 6.149 13.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.216 6.696 11.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.186 7.254 12.744 1.00 0.00 H new ATOM 353 N TYR A 23 12.369 1.496 9.957 1.00 0.00 N ATOM 354 CA TYR A 23 12.876 0.192 9.477 1.00 0.00 C ATOM 355 C TYR A 23 11.703 -0.552 8.881 1.00 0.00 C ATOM 356 O TYR A 23 11.836 -1.175 7.846 1.00 0.00 O ATOM 357 CB TYR A 23 13.463 -0.604 10.648 1.00 0.00 C ATOM 358 CG TYR A 23 14.941 -0.234 10.848 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.338 1.082 10.895 1.00 0.00 C ATOM 360 CD2 TYR A 23 15.895 -1.216 10.975 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.661 1.414 11.065 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.228 -0.888 11.147 1.00 0.00 C ATOM 363 CZ TYR A 23 17.619 0.438 11.191 1.00 0.00 C ATOM 364 OH TYR A 23 18.938 0.812 11.354 1.00 0.00 O ATOM 0 H TYR A 23 12.211 1.566 10.962 1.00 0.00 H new ATOM 0 HA TYR A 23 13.662 0.331 8.735 1.00 0.00 H new ATOM 0 HB2 TYR A 23 12.901 -0.395 11.558 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.370 -1.673 10.455 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.601 1.865 10.797 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.601 -2.255 10.940 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.950 2.454 11.100 1.00 0.00 H new ATOM 0 HE2 TYR A 23 17.966 -1.670 11.247 1.00 0.00 H new ATOM 0 HH TYR A 23 19.498 0.011 11.430 1.00 0.00 H new ATOM 374 N ARG A 24 10.569 -0.467 9.524 1.00 0.00 N ATOM 375 CA ARG A 24 9.368 -1.181 8.999 1.00 0.00 C ATOM 376 C ARG A 24 8.609 -0.317 7.945 1.00 0.00 C ATOM 377 O ARG A 24 8.190 -0.778 6.908 1.00 0.00 O ATOM 378 CB ARG A 24 8.506 -1.535 10.289 1.00 0.00 C ATOM 379 CG ARG A 24 7.029 -1.993 10.132 1.00 0.00 C ATOM 380 CD ARG A 24 6.099 -0.822 9.841 1.00 0.00 C ATOM 381 NE ARG A 24 5.524 -0.489 11.165 1.00 0.00 N ATOM 382 CZ ARG A 24 5.360 0.724 11.582 1.00 0.00 C ATOM 383 NH1 ARG A 24 4.351 1.376 11.107 1.00 0.00 N ATOM 384 NH2 ARG A 24 6.208 1.193 12.441 1.00 0.00 N ATOM 0 H ARG A 24 10.422 0.062 10.384 1.00 0.00 H new ATOM 0 HA ARG A 24 9.619 -2.090 8.453 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.035 -2.322 10.827 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.506 -0.654 10.931 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.959 -2.722 9.324 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.706 -2.495 11.044 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.641 0.023 9.416 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.323 -1.095 9.126 1.00 0.00 H new ATOM 0 HE ARG A 24 5.244 -1.254 11.778 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.727 0.931 10.434 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.178 2.336 11.405 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.977 0.609 12.769 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.106 2.146 12.790 1.00 0.00 H new ATOM 398 N LEU A 25 8.453 0.952 8.184 1.00 0.00 N ATOM 399 CA LEU A 25 7.734 1.856 7.252 1.00 0.00 C ATOM 400 C LEU A 25 8.584 2.264 6.057 1.00 0.00 C ATOM 401 O LEU A 25 8.114 2.972 5.185 1.00 0.00 O ATOM 402 CB LEU A 25 7.333 3.076 8.066 1.00 0.00 C ATOM 403 CG LEU A 25 6.019 2.868 8.858 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.039 3.822 10.063 1.00 0.00 C ATOM 405 CD2 LEU A 25 4.807 3.207 7.967 1.00 0.00 C ATOM 0 H LEU A 25 8.809 1.416 9.020 1.00 0.00 H new ATOM 0 HA LEU A 25 6.869 1.344 6.832 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.135 3.322 8.762 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.217 3.930 7.398 1.00 0.00 H new ATOM 0 HG LEU A 25 5.938 1.831 9.183 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.123 3.697 10.641 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.899 3.595 10.693 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.109 4.851 9.711 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.887 3.058 8.532 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.871 4.247 7.646 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.805 2.556 7.092 1.00 0.00 H new ATOM 417 N SER A 26 9.815 1.833 6.023 1.00 0.00 N ATOM 418 CA SER A 26 10.675 2.213 4.866 1.00 0.00 C ATOM 419 C SER A 26 11.760 1.205 4.494 1.00 0.00 C ATOM 420 O SER A 26 11.683 0.606 3.441 1.00 0.00 O ATOM 421 CB SER A 26 11.346 3.585 5.158 1.00 0.00 C ATOM 422 OG SER A 26 10.289 4.529 5.292 1.00 0.00 O ATOM 0 H SER A 26 10.256 1.246 6.731 1.00 0.00 H new ATOM 0 HA SER A 26 10.002 2.252 4.009 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.943 3.539 6.069 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.019 3.868 4.349 1.00 0.00 H new ATOM 0 HG SER A 26 9.460 4.144 4.939 1.00 0.00 H new ATOM 428 N PHE A 27 12.733 1.011 5.343 1.00 0.00 N ATOM 429 CA PHE A 27 13.828 0.046 5.000 1.00 0.00 C ATOM 430 C PHE A 27 13.355 -1.317 4.521 1.00 0.00 C ATOM 431 O PHE A 27 13.830 -1.809 3.517 1.00 0.00 O ATOM 432 CB PHE A 27 14.739 -0.220 6.206 1.00 0.00 C ATOM 433 CG PHE A 27 15.499 1.023 6.750 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.164 2.337 6.435 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.573 0.814 7.601 1.00 0.00 C ATOM 436 CE1 PHE A 27 15.883 3.395 6.957 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.292 1.874 8.120 1.00 0.00 C ATOM 438 CZ PHE A 27 16.947 3.167 7.798 1.00 0.00 C ATOM 0 H PHE A 27 12.821 1.470 6.249 1.00 0.00 H new ATOM 0 HA PHE A 27 14.351 0.544 4.183 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.135 -0.638 7.012 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.470 -0.980 5.928 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.332 2.532 5.775 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.853 -0.196 7.863 1.00 0.00 H new ATOM 0 HE1 PHE A 27 15.608 4.408 6.703 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.126 1.687 8.780 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.508 3.996 8.203 1.00 0.00 H new ATOM 448 N CYS A 28 12.440 -1.847 5.288 1.00 0.00 N ATOM 449 CA CYS A 28 11.824 -3.163 5.049 1.00 0.00 C ATOM 450 C CYS A 28 10.382 -3.229 4.584 1.00 0.00 C ATOM 451 O CYS A 28 9.712 -4.183 4.949 1.00 0.00 O ATOM 452 CB CYS A 28 11.992 -3.896 6.335 1.00 0.00 C ATOM 453 SG CYS A 28 13.722 -4.054 6.855 1.00 0.00 S ATOM 0 H CYS A 28 12.081 -1.380 6.121 1.00 0.00 H new ATOM 0 HA CYS A 28 12.329 -3.594 4.184 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.432 -3.379 7.115 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.558 -4.891 6.237 1.00 0.00 H new ATOM 458 N ARG A 29 9.893 -2.295 3.809 1.00 0.00 N ATOM 459 CA ARG A 29 8.463 -2.403 3.361 1.00 0.00 C ATOM 460 C ARG A 29 8.211 -3.732 2.602 1.00 0.00 C ATOM 461 O ARG A 29 7.126 -3.977 2.117 1.00 0.00 O ATOM 462 CB ARG A 29 8.140 -1.272 2.429 1.00 0.00 C ATOM 463 CG ARG A 29 8.259 0.121 3.044 1.00 0.00 C ATOM 464 CD ARG A 29 6.947 0.471 3.745 1.00 0.00 C ATOM 465 NE ARG A 29 5.789 0.111 2.851 1.00 0.00 N ATOM 466 CZ ARG A 29 5.615 0.646 1.676 1.00 0.00 C ATOM 467 NH1 ARG A 29 5.270 1.893 1.589 1.00 0.00 N ATOM 468 NH2 ARG A 29 5.796 -0.115 0.639 1.00 0.00 N ATOM 0 H ARG A 29 10.404 -1.479 3.471 1.00 0.00 H new ATOM 0 HA ARG A 29 7.834 -2.369 4.251 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.804 -1.330 1.566 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.123 -1.404 2.059 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.085 0.149 3.755 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.480 0.856 2.270 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.872 -0.067 4.690 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.921 1.535 3.981 1.00 0.00 H new ATOM 0 HE ARG A 29 5.114 -0.580 3.179 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.137 2.446 2.436 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.131 2.321 0.674 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.064 -1.091 0.763 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.670 0.264 -0.300 1.00 0.00 H new ATOM 482 N LYS A 30 9.225 -4.553 2.514 1.00 0.00 N ATOM 483 CA LYS A 30 9.127 -5.847 1.820 1.00 0.00 C ATOM 484 C LYS A 30 8.411 -6.818 2.738 1.00 0.00 C ATOM 485 O LYS A 30 7.800 -7.729 2.221 1.00 0.00 O ATOM 486 CB LYS A 30 10.567 -6.303 1.459 1.00 0.00 C ATOM 487 CG LYS A 30 11.513 -6.471 2.675 1.00 0.00 C ATOM 488 CD LYS A 30 11.369 -7.768 3.462 1.00 0.00 C ATOM 489 CE LYS A 30 11.565 -9.039 2.603 1.00 0.00 C ATOM 490 NZ LYS A 30 10.368 -9.296 1.742 1.00 0.00 N ATOM 0 H LYS A 30 10.144 -4.362 2.913 1.00 0.00 H new ATOM 0 HA LYS A 30 8.555 -5.787 0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.511 -7.252 0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.003 -5.577 0.773 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.542 -6.396 2.322 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.348 -5.636 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.096 -7.773 4.274 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.380 -7.798 3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.450 -8.926 1.977 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.741 -9.897 3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.035 -10.270 1.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.610 -8.629 1.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.625 -9.168 0.743 1.00 0.00 H new ATOM 504 N THR A 31 8.487 -6.643 4.042 1.00 0.00 N ATOM 505 CA THR A 31 7.739 -7.640 4.890 1.00 0.00 C ATOM 506 C THR A 31 7.809 -7.190 6.337 1.00 0.00 C ATOM 507 O THR A 31 6.817 -7.006 7.011 1.00 0.00 O ATOM 508 CB THR A 31 8.378 -9.099 4.684 1.00 0.00 C ATOM 509 OG1 THR A 31 7.410 -10.100 4.980 1.00 0.00 O ATOM 510 CG2 THR A 31 9.495 -9.506 5.679 1.00 0.00 C ATOM 0 H THR A 31 8.997 -5.907 4.531 1.00 0.00 H new ATOM 0 HA THR A 31 6.691 -7.695 4.597 1.00 0.00 H new ATOM 0 HB THR A 31 8.751 -9.039 3.662 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.806 -10.987 4.851 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.847 -10.509 5.440 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.324 -8.802 5.603 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.100 -9.493 6.695 1.00 0.00 H new ATOM 518 N CYS A 32 9.016 -6.982 6.782 1.00 0.00 N ATOM 519 CA CYS A 32 9.217 -6.541 8.210 1.00 0.00 C ATOM 520 C CYS A 32 8.469 -5.253 8.428 1.00 0.00 C ATOM 521 O CYS A 32 7.982 -4.893 9.485 1.00 0.00 O ATOM 522 CB CYS A 32 10.663 -6.287 8.445 1.00 0.00 C ATOM 523 SG CYS A 32 11.428 -7.289 9.746 1.00 0.00 S ATOM 0 H CYS A 32 9.869 -7.094 6.234 1.00 0.00 H new ATOM 0 HA CYS A 32 8.856 -7.314 8.888 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.201 -6.461 7.513 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.793 -5.235 8.697 1.00 0.00 H new ATOM 528 N GLY A 33 8.477 -4.621 7.302 1.00 0.00 N ATOM 529 CA GLY A 33 7.848 -3.339 7.155 1.00 0.00 C ATOM 530 C GLY A 33 6.381 -3.365 6.874 1.00 0.00 C ATOM 531 O GLY A 33 5.583 -2.809 7.604 1.00 0.00 O ATOM 0 H GLY A 33 8.919 -4.974 6.453 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.014 -2.767 8.068 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.345 -2.802 6.347 1.00 0.00 H new ATOM 535 N THR A 34 6.063 -4.047 5.815 1.00 0.00 N ATOM 536 CA THR A 34 4.609 -4.082 5.478 1.00 0.00 C ATOM 537 C THR A 34 4.078 -5.258 4.635 1.00 0.00 C ATOM 538 O THR A 34 3.239 -5.051 3.783 1.00 0.00 O ATOM 539 CB THR A 34 4.293 -2.705 4.765 1.00 0.00 C ATOM 540 OG1 THR A 34 5.385 -1.806 4.945 1.00 0.00 O ATOM 541 CG2 THR A 34 3.188 -1.955 5.535 1.00 0.00 C ATOM 0 H THR A 34 6.697 -4.554 5.198 1.00 0.00 H new ATOM 0 HA THR A 34 4.084 -4.241 6.420 1.00 0.00 H new ATOM 0 HB THR A 34 4.053 -2.943 3.729 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.117 -1.083 5.550 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.976 -1.008 5.038 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.284 -2.563 5.558 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.522 -1.763 6.555 1.00 0.00 H new ATOM 549 N CYS A 35 4.542 -6.454 4.879 1.00 0.00 N ATOM 550 CA CYS A 35 4.091 -7.662 4.118 1.00 0.00 C ATOM 551 C CYS A 35 4.550 -8.926 4.884 1.00 0.00 C ATOM 552 O CYS A 35 4.363 -10.022 4.391 1.00 0.00 O ATOM 553 CB CYS A 35 4.710 -7.636 2.682 1.00 0.00 C ATOM 554 SG CYS A 35 3.716 -7.091 1.263 1.00 0.00 S ATOM 555 OXT CYS A 35 5.092 -8.749 5.958 1.00 0.00 O ATOM 0 H CYS A 35 5.238 -6.652 5.598 1.00 0.00 H new ATOM 0 HA CYS A 35 3.005 -7.669 4.025 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.592 -6.996 2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.058 -8.645 2.463 1.00 0.00 H new TER 560 CYS A 35