USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 269 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ 172:sc= 0.237 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.229 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00631 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -158:sc= -1.68 (180deg=-3.67!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.749 K(o=0.75,f=-0.18) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.127 -12.169 3.438 1.00 0.00 N ATOM 2 CA GLY A 1 -0.802 -12.686 2.226 1.00 0.00 C ATOM 3 C GLY A 1 -0.599 -14.188 2.092 1.00 0.00 C ATOM 4 O GLY A 1 0.520 -14.676 2.260 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.279 -11.143 3.509 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.520 -12.636 4.280 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.893 -12.365 3.378 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.868 -12.462 2.274 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.410 -12.182 1.343 1.00 0.00 H new ATOM 10 N SER A 2 -1.668 -14.938 1.809 1.00 0.00 N ATOM 11 CA SER A 2 -1.652 -16.407 1.702 1.00 0.00 C ATOM 12 C SER A 2 -1.114 -16.921 0.355 1.00 0.00 C ATOM 13 O SER A 2 -1.335 -16.322 -0.704 1.00 0.00 O ATOM 14 CB SER A 2 -3.039 -16.985 2.019 1.00 0.00 C ATOM 15 OG SER A 2 -4.060 -16.332 1.280 1.00 0.00 O ATOM 0 H SER A 2 -2.591 -14.536 1.644 1.00 0.00 H new ATOM 0 HA SER A 2 -0.945 -16.767 2.449 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.050 -18.051 1.792 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.240 -16.884 3.086 1.00 0.00 H new ATOM 0 HG SER A 2 -4.929 -16.726 1.505 1.00 0.00 H new ATOM 21 N SER A 3 -0.391 -18.045 0.412 1.00 0.00 N ATOM 22 CA SER A 3 0.339 -18.676 -0.702 1.00 0.00 C ATOM 23 C SER A 3 -0.570 -19.220 -1.819 1.00 0.00 C ATOM 24 O SER A 3 -1.789 -19.319 -1.662 1.00 0.00 O ATOM 25 CB SER A 3 1.214 -19.816 -0.156 1.00 0.00 C ATOM 26 OG SER A 3 2.062 -19.347 0.883 1.00 0.00 O ATOM 0 H SER A 3 -0.292 -18.570 1.281 1.00 0.00 H new ATOM 0 HA SER A 3 0.946 -17.892 -1.155 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.580 -20.619 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.816 -20.236 -0.962 1.00 0.00 H new ATOM 0 HG SER A 3 2.609 -20.088 1.218 1.00 0.00 H new ATOM 32 N GLY A 4 0.022 -19.588 -2.962 1.00 0.00 N ATOM 33 CA GLY A 4 -0.693 -20.205 -4.092 1.00 0.00 C ATOM 34 C GLY A 4 -1.692 -19.271 -4.790 1.00 0.00 C ATOM 35 O GLY A 4 -2.693 -19.734 -5.340 1.00 0.00 O ATOM 0 H GLY A 4 1.020 -19.466 -3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.037 -20.550 -4.824 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.226 -21.086 -3.733 1.00 0.00 H new ATOM 39 N SER A 5 -1.451 -17.955 -4.723 1.00 0.00 N ATOM 40 CA SER A 5 -2.351 -16.889 -5.203 1.00 0.00 C ATOM 41 C SER A 5 -3.748 -16.888 -4.554 1.00 0.00 C ATOM 42 O SER A 5 -4.714 -16.404 -5.153 1.00 0.00 O ATOM 43 CB SER A 5 -2.404 -16.836 -6.741 1.00 0.00 C ATOM 44 OG SER A 5 -1.101 -16.750 -7.307 1.00 0.00 O ATOM 0 H SER A 5 -0.591 -17.586 -4.318 1.00 0.00 H new ATOM 0 HA SER A 5 -1.902 -15.957 -4.861 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.908 -17.726 -7.119 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.996 -15.976 -7.056 1.00 0.00 H new ATOM 0 HG SER A 5 -1.170 -16.720 -8.284 1.00 0.00 H new ATOM 50 N SER A 6 -3.879 -17.403 -3.325 1.00 0.00 N ATOM 51 CA SER A 6 -5.100 -17.256 -2.513 1.00 0.00 C ATOM 52 C SER A 6 -5.265 -15.814 -2.005 1.00 0.00 C ATOM 53 O SER A 6 -6.384 -15.298 -1.973 1.00 0.00 O ATOM 54 CB SER A 6 -5.089 -18.238 -1.334 1.00 0.00 C ATOM 55 OG SER A 6 -5.178 -19.582 -1.788 1.00 0.00 O ATOM 0 H SER A 6 -3.142 -17.935 -2.862 1.00 0.00 H new ATOM 0 HA SER A 6 -5.951 -17.487 -3.153 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.175 -18.106 -0.755 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.923 -18.020 -0.667 1.00 0.00 H new ATOM 0 HG SER A 6 -5.167 -20.189 -1.018 1.00 0.00 H new ATOM 61 N GLY A 7 -4.160 -15.133 -1.675 1.00 0.00 N ATOM 62 CA GLY A 7 -4.125 -13.690 -1.411 1.00 0.00 C ATOM 63 C GLY A 7 -4.033 -12.906 -2.726 1.00 0.00 C ATOM 64 O GLY A 7 -3.139 -13.166 -3.537 1.00 0.00 O ATOM 0 H GLY A 7 -3.248 -15.579 -1.582 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.020 -13.392 -0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.271 -13.451 -0.777 1.00 0.00 H new ATOM 68 N ARG A 8 -4.964 -11.965 -2.954 1.00 0.00 N ATOM 69 CA ARG A 8 -5.141 -11.242 -4.239 1.00 0.00 C ATOM 70 C ARG A 8 -5.175 -9.708 -4.103 1.00 0.00 C ATOM 71 O ARG A 8 -5.649 -9.006 -4.999 1.00 0.00 O ATOM 72 CB ARG A 8 -6.351 -11.818 -5.007 1.00 0.00 C ATOM 73 CG ARG A 8 -6.153 -13.308 -5.332 1.00 0.00 C ATOM 74 CD ARG A 8 -7.263 -13.876 -6.217 1.00 0.00 C ATOM 75 NE ARG A 8 -7.021 -15.308 -6.462 1.00 0.00 N ATOM 76 CZ ARG A 8 -7.725 -16.130 -7.215 1.00 0.00 C ATOM 77 NH1 ARG A 8 -8.783 -15.741 -7.870 1.00 0.00 N ATOM 78 NH2 ARG A 8 -7.365 -17.376 -7.320 1.00 0.00 N ATOM 0 H ARG A 8 -5.632 -11.675 -2.240 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.245 -11.420 -4.835 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.255 -11.691 -4.412 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.497 -11.259 -5.931 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.193 -13.442 -5.831 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.110 -13.875 -4.402 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.231 -13.738 -5.735 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.298 -13.336 -7.163 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.211 -15.713 -5.992 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.092 -14.771 -7.810 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.302 -16.407 -8.443 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.542 -17.713 -6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.906 -18.016 -7.901 1.00 0.00 H new ATOM 92 N ALA A 9 -4.657 -9.184 -2.991 1.00 0.00 N ATOM 93 CA ALA A 9 -4.411 -7.755 -2.785 1.00 0.00 C ATOM 94 C ALA A 9 -3.266 -7.223 -3.677 1.00 0.00 C ATOM 95 O ALA A 9 -2.484 -7.997 -4.242 1.00 0.00 O ATOM 96 CB ALA A 9 -4.106 -7.535 -1.299 1.00 0.00 C ATOM 0 H ALA A 9 -4.390 -9.755 -2.189 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.299 -7.193 -3.075 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.919 -6.476 -1.119 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.957 -7.860 -0.701 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.225 -8.112 -1.019 1.00 0.00 H new ATOM 102 N MET A 10 -3.139 -5.896 -3.776 1.00 0.00 N ATOM 103 CA MET A 10 -2.004 -5.246 -4.447 1.00 0.00 C ATOM 104 C MET A 10 -0.737 -5.343 -3.582 1.00 0.00 C ATOM 105 O MET A 10 -0.854 -5.426 -2.356 1.00 0.00 O ATOM 106 CB MET A 10 -2.381 -3.797 -4.816 1.00 0.00 C ATOM 107 CG MET A 10 -2.044 -2.727 -3.767 1.00 0.00 C ATOM 108 SD MET A 10 -0.345 -2.084 -3.823 1.00 0.00 S ATOM 109 CE MET A 10 0.179 -2.352 -2.106 1.00 0.00 C ATOM 0 H MET A 10 -3.820 -5.240 -3.393 1.00 0.00 H new ATOM 0 HA MET A 10 -1.774 -5.765 -5.378 1.00 0.00 H new ATOM 0 HB2 MET A 10 -1.877 -3.537 -5.747 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.452 -3.760 -5.013 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.734 -1.892 -3.890 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.223 -3.145 -2.776 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.009 -1.685 -1.871 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.654 -2.145 -1.435 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.498 -3.387 -1.980 1.00 0.00 H new ATOM 119 N LYS A 11 0.457 -5.294 -4.191 1.00 0.00 N ATOM 120 CA LYS A 11 1.759 -5.301 -3.496 1.00 0.00 C ATOM 121 C LYS A 11 2.554 -4.010 -3.748 1.00 0.00 C ATOM 122 O LYS A 11 2.614 -3.527 -4.883 1.00 0.00 O ATOM 123 CB LYS A 11 2.535 -6.566 -3.889 1.00 0.00 C ATOM 124 CG LYS A 11 3.655 -6.893 -2.890 1.00 0.00 C ATOM 125 CD LYS A 11 4.294 -8.244 -3.235 1.00 0.00 C ATOM 126 CE LYS A 11 5.245 -8.682 -2.117 1.00 0.00 C ATOM 127 NZ LYS A 11 5.592 -10.123 -2.226 1.00 0.00 N ATOM 0 H LYS A 11 0.549 -5.247 -5.206 1.00 0.00 H new ATOM 0 HA LYS A 11 1.589 -5.326 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.846 -7.409 -3.949 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.964 -6.433 -4.882 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.412 -6.109 -2.911 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.253 -6.921 -1.877 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.518 -8.996 -3.377 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.839 -8.167 -4.176 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.155 -8.084 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.782 -8.491 -1.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.339 -10.353 -1.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.749 -10.699 -2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.931 -10.327 -3.188 1.00 0.00 H new ATOM 141 N CYS A 12 3.153 -3.460 -2.688 1.00 0.00 N ATOM 142 CA CYS A 12 3.801 -2.146 -2.649 1.00 0.00 C ATOM 143 C CYS A 12 4.928 -1.990 -3.698 1.00 0.00 C ATOM 144 O CYS A 12 5.700 -2.930 -3.927 1.00 0.00 O ATOM 145 CB CYS A 12 4.310 -1.971 -1.211 1.00 0.00 C ATOM 146 SG CYS A 12 5.305 -0.459 -0.960 1.00 0.00 S ATOM 0 H CYS A 12 3.202 -3.942 -1.790 1.00 0.00 H new ATOM 0 HA CYS A 12 3.091 -1.363 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.456 -1.950 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.911 -2.839 -0.940 1.00 0.00 H new ATOM 151 N PRO A 13 5.056 -0.807 -4.338 1.00 0.00 N ATOM 152 CA PRO A 13 6.107 -0.551 -5.321 1.00 0.00 C ATOM 153 C PRO A 13 7.516 -0.389 -4.713 1.00 0.00 C ATOM 154 O PRO A 13 8.484 -0.265 -5.468 1.00 0.00 O ATOM 155 CB PRO A 13 5.634 0.668 -6.122 1.00 0.00 C ATOM 156 CG PRO A 13 4.647 1.387 -5.204 1.00 0.00 C ATOM 157 CD PRO A 13 4.111 0.302 -4.283 1.00 0.00 C ATOM 0 HA PRO A 13 6.244 -1.416 -5.970 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.470 1.315 -6.386 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.157 0.366 -7.055 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.138 2.179 -4.638 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.844 1.854 -5.775 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.013 0.675 -3.264 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.120 -0.020 -4.602 1.00 0.00 H new ATOM 165 N TYR A 14 7.660 -0.419 -3.377 1.00 0.00 N ATOM 166 CA TYR A 14 8.944 -0.267 -2.667 1.00 0.00 C ATOM 167 C TYR A 14 9.274 -1.410 -1.687 1.00 0.00 C ATOM 168 O TYR A 14 10.459 -1.663 -1.448 1.00 0.00 O ATOM 169 CB TYR A 14 8.950 1.064 -1.904 1.00 0.00 C ATOM 170 CG TYR A 14 8.927 2.309 -2.770 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.707 2.767 -3.298 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.119 3.011 -3.036 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.683 3.899 -4.137 1.00 0.00 C ATOM 174 CE2 TYR A 14 10.092 4.165 -3.843 1.00 0.00 C ATOM 175 CZ TYR A 14 8.876 4.603 -4.410 1.00 0.00 C ATOM 176 OH TYR A 14 8.865 5.693 -5.225 1.00 0.00 O ATOM 0 H TYR A 14 6.870 -0.553 -2.746 1.00 0.00 H new ATOM 0 HA TYR A 14 9.715 -0.294 -3.437 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.085 1.087 -1.241 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.838 1.097 -1.272 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.788 2.251 -3.061 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.054 2.664 -2.621 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.751 4.228 -4.572 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.003 4.715 -4.028 1.00 0.00 H new ATOM 0 HH TYR A 14 9.773 6.054 -5.301 1.00 0.00 H new ATOM 186 N CYS A 15 8.271 -2.089 -1.114 1.00 0.00 N ATOM 187 CA CYS A 15 8.457 -3.169 -0.129 1.00 0.00 C ATOM 188 C CYS A 15 7.521 -4.381 -0.347 1.00 0.00 C ATOM 189 O CYS A 15 6.833 -4.498 -1.362 1.00 0.00 O ATOM 190 CB CYS A 15 8.393 -2.579 1.295 1.00 0.00 C ATOM 191 SG CYS A 15 6.700 -2.191 1.819 1.00 0.00 S ATOM 0 H CYS A 15 7.290 -1.902 -1.324 1.00 0.00 H new ATOM 0 HA CYS A 15 9.450 -3.595 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.833 -3.288 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.998 -1.673 1.336 1.00 0.00 H new ATOM 196 N ASP A 16 7.539 -5.326 0.595 1.00 0.00 N ATOM 197 CA ASP A 16 6.777 -6.580 0.545 1.00 0.00 C ATOM 198 C ASP A 16 5.319 -6.469 1.040 1.00 0.00 C ATOM 199 O ASP A 16 4.587 -7.458 0.999 1.00 0.00 O ATOM 200 CB ASP A 16 7.556 -7.676 1.291 1.00 0.00 C ATOM 201 CG ASP A 16 7.631 -7.428 2.809 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.454 -6.586 3.242 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.886 -8.084 3.575 1.00 0.00 O ATOM 0 H ASP A 16 8.101 -5.239 1.441 1.00 0.00 H new ATOM 0 HA ASP A 16 6.675 -6.847 -0.507 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.082 -8.640 1.108 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.567 -7.736 0.887 1.00 0.00 H new ATOM 208 N PHE A 17 4.880 -5.294 1.508 1.00 0.00 N ATOM 209 CA PHE A 17 3.564 -5.102 2.134 1.00 0.00 C ATOM 210 C PHE A 17 2.400 -4.993 1.122 1.00 0.00 C ATOM 211 O PHE A 17 2.587 -4.572 -0.025 1.00 0.00 O ATOM 212 CB PHE A 17 3.639 -3.892 3.078 1.00 0.00 C ATOM 213 CG PHE A 17 2.588 -3.885 4.172 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.810 -4.591 5.370 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.388 -3.174 3.997 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.838 -4.583 6.387 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.415 -3.163 5.013 1.00 0.00 C ATOM 218 CZ PHE A 17 0.639 -3.868 6.210 1.00 0.00 C ATOM 0 H PHE A 17 5.435 -4.439 1.462 1.00 0.00 H new ATOM 0 HA PHE A 17 3.328 -5.998 2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.626 -3.867 3.539 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.539 -2.980 2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.729 -5.140 5.509 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.212 -2.634 3.078 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.012 -5.126 7.304 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.504 -2.613 4.874 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.107 -3.860 6.991 1.00 0.00 H new ATOM 228 N TYR A 18 1.183 -5.350 1.555 1.00 0.00 N ATOM 229 CA TYR A 18 -0.038 -5.389 0.733 1.00 0.00 C ATOM 230 C TYR A 18 -1.131 -4.395 1.177 1.00 0.00 C ATOM 231 O TYR A 18 -1.295 -4.139 2.371 1.00 0.00 O ATOM 232 CB TYR A 18 -0.621 -6.812 0.733 1.00 0.00 C ATOM 233 CG TYR A 18 0.259 -7.877 0.109 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.309 -8.449 0.852 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.021 -8.311 -1.209 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.127 -9.436 0.275 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.832 -9.304 -1.788 1.00 0.00 C ATOM 238 CZ TYR A 18 1.886 -9.879 -1.044 1.00 0.00 C ATOM 239 OH TYR A 18 2.666 -10.853 -1.590 1.00 0.00 O ATOM 0 H TYR A 18 1.014 -5.630 2.521 1.00 0.00 H new ATOM 0 HA TYR A 18 0.268 -5.088 -0.269 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.834 -7.099 1.763 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.573 -6.796 0.203 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.487 -8.129 1.868 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.789 -7.879 -1.779 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.943 -9.857 0.843 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.649 -9.627 -2.802 1.00 0.00 H new ATOM 0 HH TYR A 18 2.364 -11.040 -2.503 1.00 0.00 H new ATOM 249 N PHE A 19 -1.936 -3.903 0.224 1.00 0.00 N ATOM 250 CA PHE A 19 -3.159 -3.111 0.479 1.00 0.00 C ATOM 251 C PHE A 19 -4.332 -3.498 -0.441 1.00 0.00 C ATOM 252 O PHE A 19 -4.147 -4.028 -1.538 1.00 0.00 O ATOM 253 CB PHE A 19 -2.892 -1.596 0.363 1.00 0.00 C ATOM 254 CG PHE A 19 -2.122 -0.973 1.515 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.715 -0.933 1.505 1.00 0.00 C ATOM 256 CD2 PHE A 19 -2.824 -0.402 2.596 1.00 0.00 C ATOM 257 CE1 PHE A 19 -0.018 -0.314 2.557 1.00 0.00 C ATOM 258 CE2 PHE A 19 -2.124 0.201 3.657 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.719 0.253 3.634 1.00 0.00 C ATOM 0 H PHE A 19 -1.755 -4.045 -0.770 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.448 -3.348 1.503 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.341 -1.412 -0.560 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.849 -1.083 0.270 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.169 -1.379 0.687 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.904 -0.428 2.610 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.061 -0.274 2.537 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.666 0.624 4.490 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.181 0.727 4.441 1.00 0.00 H new ATOM 269 N MET A 20 -5.553 -3.187 0.008 1.00 0.00 N ATOM 270 CA MET A 20 -6.803 -3.302 -0.758 1.00 0.00 C ATOM 271 C MET A 20 -7.259 -1.941 -1.337 1.00 0.00 C ATOM 272 O MET A 20 -6.582 -0.921 -1.180 1.00 0.00 O ATOM 273 CB MET A 20 -7.859 -4.046 0.089 1.00 0.00 C ATOM 274 CG MET A 20 -8.150 -3.455 1.479 1.00 0.00 C ATOM 275 SD MET A 20 -8.869 -1.791 1.525 1.00 0.00 S ATOM 276 CE MET A 20 -10.563 -2.135 0.970 1.00 0.00 C ATOM 0 H MET A 20 -5.706 -2.834 0.953 1.00 0.00 H new ATOM 0 HA MET A 20 -6.639 -3.911 -1.647 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.792 -4.075 -0.474 1.00 0.00 H new ATOM 0 HB3 MET A 20 -7.532 -5.078 0.217 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.826 -4.132 2.001 1.00 0.00 H new ATOM 0 HG3 MET A 20 -7.217 -3.438 2.043 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.133 -1.207 0.946 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.537 -2.571 -0.028 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.037 -2.834 1.659 1.00 0.00 H new ATOM 286 N LYS A 21 -8.408 -1.919 -2.030 1.00 0.00 N ATOM 287 CA LYS A 21 -8.914 -0.801 -2.860 1.00 0.00 C ATOM 288 C LYS A 21 -9.299 0.520 -2.157 1.00 0.00 C ATOM 289 O LYS A 21 -9.856 1.405 -2.808 1.00 0.00 O ATOM 290 CB LYS A 21 -10.038 -1.327 -3.780 1.00 0.00 C ATOM 291 CG LYS A 21 -11.320 -1.723 -3.026 1.00 0.00 C ATOM 292 CD LYS A 21 -12.410 -2.187 -4.002 1.00 0.00 C ATOM 293 CE LYS A 21 -13.679 -2.576 -3.233 1.00 0.00 C ATOM 294 NZ LYS A 21 -14.758 -3.025 -4.151 1.00 0.00 N ATOM 0 H LYS A 21 -9.044 -2.716 -2.031 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.047 -0.473 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.282 -0.561 -4.516 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.669 -2.192 -4.331 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.098 -2.521 -2.317 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.683 -0.874 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.636 -1.391 -4.712 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.052 -3.038 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.447 -3.372 -2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.028 -1.724 -2.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.601 -3.280 -3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.996 -2.256 -4.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.433 -3.854 -4.689 1.00 0.00 H new ATOM 308 N ASN A 22 -8.997 0.703 -0.867 1.00 0.00 N ATOM 309 CA ASN A 22 -9.187 1.980 -0.160 1.00 0.00 C ATOM 310 C ASN A 22 -8.281 3.100 -0.728 1.00 0.00 C ATOM 311 O ASN A 22 -8.712 4.247 -0.861 1.00 0.00 O ATOM 312 CB ASN A 22 -8.943 1.746 1.341 1.00 0.00 C ATOM 313 CG ASN A 22 -9.195 2.983 2.192 1.00 0.00 C ATOM 314 OD1 ASN A 22 -10.130 3.742 1.981 1.00 0.00 O ATOM 315 ND2 ASN A 22 -8.391 3.203 3.204 1.00 0.00 N ATOM 0 H ASN A 22 -8.611 -0.035 -0.278 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.209 2.327 -0.310 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.589 0.939 1.686 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.915 1.416 1.488 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.546 4.006 3.813 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.610 2.571 3.382 1.00 0.00 H new ATOM 322 N GLY A 23 -7.044 2.762 -1.113 1.00 0.00 N ATOM 323 CA GLY A 23 -6.117 3.609 -1.877 1.00 0.00 C ATOM 324 C GLY A 23 -5.438 4.760 -1.121 1.00 0.00 C ATOM 325 O GLY A 23 -4.241 4.971 -1.303 1.00 0.00 O ATOM 0 H GLY A 23 -6.643 1.851 -0.891 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.337 2.970 -2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.663 4.033 -2.720 1.00 0.00 H new ATOM 329 N SER A 24 -6.144 5.499 -0.263 1.00 0.00 N ATOM 330 CA SER A 24 -5.587 6.656 0.467 1.00 0.00 C ATOM 331 C SER A 24 -4.522 6.263 1.503 1.00 0.00 C ATOM 332 O SER A 24 -3.540 6.980 1.708 1.00 0.00 O ATOM 333 CB SER A 24 -6.718 7.443 1.140 1.00 0.00 C ATOM 334 OG SER A 24 -7.478 6.608 2.006 1.00 0.00 O ATOM 0 H SER A 24 -7.124 5.316 -0.049 1.00 0.00 H new ATOM 0 HA SER A 24 -5.085 7.282 -0.270 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.299 8.275 1.707 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.370 7.872 0.379 1.00 0.00 H new ATOM 0 HG SER A 24 -8.192 7.134 2.424 1.00 0.00 H new ATOM 340 N ASP A 25 -4.670 5.084 2.105 1.00 0.00 N ATOM 341 CA ASP A 25 -3.686 4.449 2.985 1.00 0.00 C ATOM 342 C ASP A 25 -2.440 3.959 2.225 1.00 0.00 C ATOM 343 O ASP A 25 -1.316 4.204 2.668 1.00 0.00 O ATOM 344 CB ASP A 25 -4.361 3.324 3.792 1.00 0.00 C ATOM 345 CG ASP A 25 -5.234 2.333 2.990 1.00 0.00 C ATOM 346 OD1 ASP A 25 -5.164 2.281 1.739 1.00 0.00 O ATOM 347 OD2 ASP A 25 -6.061 1.643 3.631 1.00 0.00 O ATOM 0 H ASP A 25 -5.513 4.521 1.989 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.318 5.201 3.683 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.584 2.757 4.305 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.982 3.781 4.562 1.00 0.00 H new ATOM 352 N LEU A 26 -2.617 3.357 1.045 1.00 0.00 N ATOM 353 CA LEU A 26 -1.526 2.995 0.139 1.00 0.00 C ATOM 354 C LEU A 26 -0.750 4.232 -0.342 1.00 0.00 C ATOM 355 O LEU A 26 0.479 4.221 -0.337 1.00 0.00 O ATOM 356 CB LEU A 26 -2.091 2.192 -1.044 1.00 0.00 C ATOM 357 CG LEU A 26 -1.039 1.856 -2.119 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.111 1.021 -1.557 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.697 1.085 -3.259 1.00 0.00 C ATOM 0 H LEU A 26 -3.538 3.104 0.688 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.813 2.374 0.682 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.524 1.265 -0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.900 2.759 -1.504 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.630 2.800 -2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.828 0.808 -2.350 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.606 1.574 -0.759 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.280 0.084 -1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.950 0.849 -4.017 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.127 0.161 -2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.485 1.694 -3.703 1.00 0.00 H new ATOM 371 N GLN A 27 -1.442 5.310 -0.718 1.00 0.00 N ATOM 372 CA GLN A 27 -0.809 6.568 -1.124 1.00 0.00 C ATOM 373 C GLN A 27 0.090 7.118 -0.011 1.00 0.00 C ATOM 374 O GLN A 27 1.257 7.416 -0.268 1.00 0.00 O ATOM 375 CB GLN A 27 -1.882 7.592 -1.522 1.00 0.00 C ATOM 376 CG GLN A 27 -2.473 7.296 -2.910 1.00 0.00 C ATOM 377 CD GLN A 27 -3.682 8.165 -3.264 1.00 0.00 C ATOM 378 OE1 GLN A 27 -4.178 8.980 -2.495 1.00 0.00 O ATOM 379 NE2 GLN A 27 -4.218 8.021 -4.458 1.00 0.00 N ATOM 0 H GLN A 27 -2.461 5.335 -0.750 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.176 6.373 -1.990 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.680 7.588 -0.780 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.448 8.592 -1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.699 7.443 -3.663 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.766 6.247 -2.954 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.824 7.349 -5.116 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.028 8.581 -4.725 1.00 0.00 H new ATOM 388 N ARG A 28 -0.392 7.151 1.242 1.00 0.00 N ATOM 389 CA ARG A 28 0.412 7.549 2.411 1.00 0.00 C ATOM 390 C ARG A 28 1.598 6.607 2.660 1.00 0.00 C ATOM 391 O ARG A 28 2.704 7.084 2.901 1.00 0.00 O ATOM 392 CB ARG A 28 -0.507 7.679 3.641 1.00 0.00 C ATOM 393 CG ARG A 28 0.198 8.167 4.922 1.00 0.00 C ATOM 394 CD ARG A 28 0.855 9.546 4.765 1.00 0.00 C ATOM 395 NE ARG A 28 1.445 10.011 6.035 1.00 0.00 N ATOM 396 CZ ARG A 28 2.067 11.161 6.235 1.00 0.00 C ATOM 397 NH1 ARG A 28 2.226 12.058 5.308 1.00 0.00 N ATOM 398 NH2 ARG A 28 2.563 11.474 7.392 1.00 0.00 N ATOM 0 H ARG A 28 -1.353 6.902 1.474 1.00 0.00 H new ATOM 0 HA ARG A 28 0.861 8.521 2.208 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.316 8.369 3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.964 6.710 3.841 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.527 8.208 5.735 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.958 7.441 5.210 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.629 9.496 3.999 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.113 10.267 4.422 1.00 0.00 H new ATOM 0 HE ARG A 28 1.365 9.385 6.836 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.862 11.892 4.370 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.715 12.928 5.519 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.478 10.826 8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.038 12.368 7.518 1.00 0.00 H new ATOM 412 N HIS A 29 1.401 5.293 2.542 1.00 0.00 N ATOM 413 CA HIS A 29 2.465 4.290 2.675 1.00 0.00 C ATOM 414 C HIS A 29 3.562 4.440 1.601 1.00 0.00 C ATOM 415 O HIS A 29 4.747 4.272 1.891 1.00 0.00 O ATOM 416 CB HIS A 29 1.820 2.895 2.632 1.00 0.00 C ATOM 417 CG HIS A 29 2.812 1.763 2.704 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.266 1.145 3.845 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.404 1.138 1.640 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.115 0.169 3.488 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.266 0.139 2.140 1.00 0.00 N ATOM 0 H HIS A 29 0.485 4.887 2.349 1.00 0.00 H new ATOM 0 HA HIS A 29 2.972 4.439 3.629 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.118 2.804 3.461 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.242 2.801 1.713 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.002 1.387 4.800 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.240 1.369 0.598 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.609 -0.499 4.178 1.00 0.00 H new ATOM 429 N ILE A 30 3.199 4.799 0.367 1.00 0.00 N ATOM 430 CA ILE A 30 4.150 5.053 -0.723 1.00 0.00 C ATOM 431 C ILE A 30 4.879 6.384 -0.529 1.00 0.00 C ATOM 432 O ILE A 30 6.109 6.429 -0.584 1.00 0.00 O ATOM 433 CB ILE A 30 3.421 4.991 -2.079 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.046 3.531 -2.404 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.307 5.582 -3.185 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.081 3.435 -3.586 1.00 0.00 C ATOM 0 H ILE A 30 2.225 4.924 0.091 1.00 0.00 H new ATOM 0 HA ILE A 30 4.913 4.275 -0.710 1.00 0.00 H new ATOM 0 HB ILE A 30 2.507 5.582 -2.021 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.951 2.966 -2.628 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.592 3.070 -1.527 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.781 5.532 -4.138 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.536 6.622 -2.951 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.234 5.012 -3.252 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.845 2.389 -3.779 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.165 3.977 -3.352 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.545 3.871 -4.471 1.00 0.00 H new ATOM 448 N TRP A 31 4.140 7.458 -0.249 1.00 0.00 N ATOM 449 CA TRP A 31 4.713 8.771 0.080 1.00 0.00 C ATOM 450 C TRP A 31 5.721 8.692 1.243 1.00 0.00 C ATOM 451 O TRP A 31 6.711 9.424 1.253 1.00 0.00 O ATOM 452 CB TRP A 31 3.570 9.744 0.396 1.00 0.00 C ATOM 453 CG TRP A 31 2.750 10.183 -0.780 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.203 10.293 -2.047 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.343 10.583 -0.825 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.178 10.681 -2.877 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.004 10.878 -2.184 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.316 10.733 0.135 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.283 11.280 -2.569 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.980 11.139 -0.241 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.283 11.410 -1.589 1.00 0.00 C ATOM 0 H TRP A 31 3.120 7.445 -0.243 1.00 0.00 H new ATOM 0 HA TRP A 31 5.275 9.133 -0.781 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.908 9.275 1.123 1.00 0.00 H new ATOM 0 HB3 TRP A 31 3.991 10.629 0.873 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.219 10.104 -2.362 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.275 10.808 -3.884 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.528 10.533 1.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.504 11.487 -3.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.748 11.243 0.512 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.280 11.717 -1.869 1.00 0.00 H new ATOM 472 N ALA A 32 5.531 7.750 2.170 1.00 0.00 N ATOM 473 CA ALA A 32 6.460 7.477 3.267 1.00 0.00 C ATOM 474 C ALA A 32 7.784 6.836 2.795 1.00 0.00 C ATOM 475 O ALA A 32 8.850 7.212 3.288 1.00 0.00 O ATOM 476 CB ALA A 32 5.746 6.596 4.298 1.00 0.00 C ATOM 0 H ALA A 32 4.710 7.144 2.178 1.00 0.00 H new ATOM 0 HA ALA A 32 6.748 8.426 3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.423 6.381 5.125 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.867 7.118 4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.440 5.661 3.828 1.00 0.00 H new ATOM 482 N HIS A 33 7.751 5.935 1.804 1.00 0.00 N ATOM 483 CA HIS A 33 8.962 5.416 1.147 1.00 0.00 C ATOM 484 C HIS A 33 9.694 6.503 0.336 1.00 0.00 C ATOM 485 O HIS A 33 10.926 6.524 0.296 1.00 0.00 O ATOM 486 CB HIS A 33 8.618 4.231 0.235 1.00 0.00 C ATOM 487 CG HIS A 33 8.162 2.987 0.956 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.923 2.210 1.798 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.978 2.330 0.765 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.224 1.109 2.109 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.024 1.113 1.477 1.00 0.00 N ATOM 0 H HIS A 33 6.885 5.544 1.434 1.00 0.00 H new ATOM 0 HA HIS A 33 9.633 5.081 1.938 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.835 4.540 -0.458 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.495 3.986 -0.364 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.861 2.434 2.130 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.149 2.683 0.170 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.568 0.328 2.771 1.00 0.00 H new ATOM 499 N GLU A 34 8.956 7.453 -0.247 1.00 0.00 N ATOM 500 CA GLU A 34 9.506 8.671 -0.870 1.00 0.00 C ATOM 501 C GLU A 34 10.003 9.727 0.151 1.00 0.00 C ATOM 502 O GLU A 34 10.500 10.785 -0.243 1.00 0.00 O ATOM 503 CB GLU A 34 8.481 9.280 -1.845 1.00 0.00 C ATOM 504 CG GLU A 34 8.179 8.362 -3.036 1.00 0.00 C ATOM 505 CD GLU A 34 7.324 9.097 -4.083 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.078 9.131 -3.943 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.892 9.658 -5.055 1.00 0.00 O ATOM 0 H GLU A 34 7.939 7.400 -0.303 1.00 0.00 H new ATOM 0 HA GLU A 34 10.393 8.362 -1.423 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.555 9.489 -1.309 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.858 10.234 -2.213 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.112 8.028 -3.490 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.655 7.471 -2.691 1.00 0.00 H new ATOM 514 N GLY A 35 9.905 9.453 1.459 1.00 0.00 N ATOM 515 CA GLY A 35 10.425 10.303 2.539 1.00 0.00 C ATOM 516 C GLY A 35 9.541 11.500 2.922 1.00 0.00 C ATOM 517 O GLY A 35 9.992 12.379 3.661 1.00 0.00 O ATOM 0 H GLY A 35 9.448 8.609 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.574 9.685 3.425 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.405 10.677 2.243 1.00 0.00 H new ATOM 521 N VAL A 36 8.296 11.555 2.438 1.00 0.00 N ATOM 522 CA VAL A 36 7.318 12.611 2.755 1.00 0.00 C ATOM 523 C VAL A 36 6.696 12.363 4.138 1.00 0.00 C ATOM 524 O VAL A 36 6.343 11.226 4.471 1.00 0.00 O ATOM 525 CB VAL A 36 6.230 12.710 1.666 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.275 13.886 1.906 1.00 0.00 C ATOM 527 CG2 VAL A 36 6.834 12.883 0.264 1.00 0.00 C ATOM 0 H VAL A 36 7.927 10.851 1.799 1.00 0.00 H new ATOM 0 HA VAL A 36 7.842 13.566 2.780 1.00 0.00 H new ATOM 0 HB VAL A 36 5.681 11.770 1.724 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.527 13.915 1.114 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.779 13.762 2.869 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.839 14.819 1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 36 6.033 12.948 -0.472 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.429 13.796 0.234 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.469 12.028 0.033 1.00 0.00 H new ATOM 537 N LYS A 37 6.551 13.429 4.938 1.00 0.00 N ATOM 538 CA LYS A 37 6.004 13.412 6.309 1.00 0.00 C ATOM 539 C LYS A 37 4.847 14.404 6.462 1.00 0.00 C ATOM 540 O LYS A 37 3.722 13.931 6.745 1.00 0.00 O ATOM 541 CB LYS A 37 7.123 13.671 7.335 1.00 0.00 C ATOM 542 CG LYS A 37 8.164 12.536 7.379 1.00 0.00 C ATOM 543 CD LYS A 37 9.309 12.805 8.368 1.00 0.00 C ATOM 544 CE LYS A 37 8.828 12.855 9.825 1.00 0.00 C ATOM 545 NZ LYS A 37 9.958 13.061 10.769 1.00 0.00 N ATOM 546 OXT LYS A 37 5.055 15.624 6.270 1.00 0.00 O ATOM 0 H LYS A 37 6.821 14.366 4.639 1.00 0.00 H new ATOM 0 HA LYS A 37 5.595 12.421 6.504 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.624 14.608 7.092 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.682 13.793 8.324 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.667 11.606 7.653 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.580 12.394 6.381 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.064 12.026 8.265 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.789 13.750 8.115 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.104 13.661 9.942 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.313 11.926 10.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.596 13.090 11.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.636 12.278 10.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.434 13.960 10.550 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.822 -0.328 1.145 1.00 0.00 ZN