USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 116:sc= 0.199 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -146:sc= -3.38! (180deg=-5.8!) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc=-0.00422 (180deg=-0.0185) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.792 USER MOD Single : A 20 MET CE :methyl -163:sc= -0.374 (180deg=-1.3) USER MOD Single : A 21 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.794) USER MOD Single : A 22 ASN : amide:sc= -0.115 K(o=-0.12,f=-2.1) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -2.24 X(o=-2.2,f=-2.7) USER MOD Single : A 37 LYS NZ :NH3+ -129:sc= -0.147 (180deg=-0.779) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.926 -23.927 -7.123 1.00 0.00 N ATOM 2 CA GLY A 1 1.542 -24.980 -6.200 1.00 0.00 C ATOM 3 C GLY A 1 0.154 -24.771 -5.628 1.00 0.00 C ATOM 4 O GLY A 1 -0.826 -24.699 -6.369 1.00 0.00 O ATOM 0 H1 GLY A 1 2.882 -24.115 -7.486 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.254 -23.898 -7.916 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.918 -23.012 -6.629 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.579 -25.941 -6.714 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.264 -25.026 -5.385 1.00 0.00 H new ATOM 8 N SER A 2 0.070 -24.676 -4.305 1.00 0.00 N ATOM 9 CA SER A 2 -1.209 -24.480 -3.632 1.00 0.00 C ATOM 10 C SER A 2 -1.623 -23.012 -3.669 1.00 0.00 C ATOM 11 O SER A 2 -2.671 -22.664 -4.214 1.00 0.00 O ATOM 12 CB SER A 2 -1.127 -24.962 -2.183 1.00 0.00 C ATOM 13 OG SER A 2 -2.292 -24.606 -1.460 1.00 0.00 O ATOM 0 H SER A 2 0.872 -24.732 -3.678 1.00 0.00 H new ATOM 0 HA SER A 2 -1.962 -25.066 -4.160 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.000 -26.044 -2.163 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.250 -24.529 -1.702 1.00 0.00 H new ATOM 0 HG SER A 2 -2.215 -24.927 -0.537 1.00 0.00 H new ATOM 19 N SER A 3 -0.792 -22.155 -3.084 1.00 0.00 N ATOM 20 CA SER A 3 -1.072 -20.724 -3.046 1.00 0.00 C ATOM 21 C SER A 3 -0.782 -20.077 -4.396 1.00 0.00 C ATOM 22 O SER A 3 0.091 -20.527 -5.138 1.00 0.00 O ATOM 23 CB SER A 3 -0.239 -20.049 -1.954 1.00 0.00 C ATOM 24 OG SER A 3 1.126 -19.976 -2.327 1.00 0.00 O ATOM 0 H SER A 3 0.080 -22.426 -2.630 1.00 0.00 H new ATOM 0 HA SER A 3 -2.130 -20.592 -2.820 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.623 -19.046 -1.767 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.335 -20.606 -1.022 1.00 0.00 H new ATOM 0 HG SER A 3 1.637 -19.539 -1.614 1.00 0.00 H new ATOM 30 N GLY A 4 -1.522 -19.017 -4.709 1.00 0.00 N ATOM 31 CA GLY A 4 -1.330 -18.325 -5.970 1.00 0.00 C ATOM 32 C GLY A 4 -2.287 -18.801 -7.045 1.00 0.00 C ATOM 33 O GLY A 4 -2.821 -17.999 -7.810 1.00 0.00 O ATOM 0 H GLY A 4 -2.251 -18.626 -4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.464 -17.254 -5.817 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.305 -18.473 -6.309 1.00 0.00 H new ATOM 37 N SER A 5 -2.503 -20.111 -7.104 1.00 0.00 N ATOM 38 CA SER A 5 -3.398 -20.694 -8.097 1.00 0.00 C ATOM 39 C SER A 5 -4.687 -19.886 -8.207 1.00 0.00 C ATOM 40 O SER A 5 -5.128 -19.547 -9.305 1.00 0.00 O ATOM 41 CB SER A 5 -3.721 -22.145 -7.734 1.00 0.00 C ATOM 42 OG SER A 5 -2.676 -23.015 -8.131 1.00 0.00 O ATOM 0 H SER A 5 -2.071 -20.789 -6.476 1.00 0.00 H new ATOM 0 HA SER A 5 -2.893 -20.673 -9.063 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.878 -22.228 -6.659 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.651 -22.445 -8.216 1.00 0.00 H new ATOM 0 HG SER A 5 -2.273 -23.425 -7.338 1.00 0.00 H new ATOM 48 N SER A 6 -5.287 -19.581 -7.061 1.00 0.00 N ATOM 49 CA SER A 6 -6.528 -18.816 -7.027 1.00 0.00 C ATOM 50 C SER A 6 -6.374 -17.569 -6.162 1.00 0.00 C ATOM 51 O SER A 6 -5.400 -17.428 -5.424 1.00 0.00 O ATOM 52 CB SER A 6 -7.671 -19.682 -6.495 1.00 0.00 C ATOM 53 OG SER A 6 -8.247 -20.459 -7.530 1.00 0.00 O ATOM 0 H SER A 6 -4.934 -19.852 -6.143 1.00 0.00 H new ATOM 0 HA SER A 6 -6.762 -18.504 -8.045 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.298 -20.338 -5.708 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.434 -19.046 -6.046 1.00 0.00 H new ATOM 0 HG SER A 6 -8.974 -21.005 -7.164 1.00 0.00 H new ATOM 59 N GLY A 7 -7.344 -16.665 -6.260 1.00 0.00 N ATOM 60 CA GLY A 7 -7.298 -15.440 -5.482 1.00 0.00 C ATOM 61 C GLY A 7 -7.936 -14.270 -6.205 1.00 0.00 C ATOM 62 O GLY A 7 -7.390 -13.765 -7.186 1.00 0.00 O ATOM 0 H GLY A 7 -8.161 -16.759 -6.864 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.808 -15.597 -4.531 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.260 -15.199 -5.251 1.00 0.00 H new ATOM 66 N ARG A 8 -9.096 -13.839 -5.720 1.00 0.00 N ATOM 67 CA ARG A 8 -9.811 -12.723 -6.328 1.00 0.00 C ATOM 68 C ARG A 8 -9.763 -11.492 -5.428 1.00 0.00 C ATOM 69 O ARG A 8 -10.773 -10.817 -5.229 1.00 0.00 O ATOM 70 CB ARG A 8 -11.265 -13.110 -6.605 1.00 0.00 C ATOM 71 CG ARG A 8 -11.438 -13.986 -7.835 1.00 0.00 C ATOM 72 CD ARG A 8 -11.657 -13.151 -9.087 1.00 0.00 C ATOM 73 NE ARG A 8 -11.654 -13.967 -10.297 1.00 0.00 N ATOM 74 CZ ARG A 8 -11.790 -13.468 -11.521 1.00 0.00 C ATOM 75 NH1 ARG A 8 -11.938 -12.162 -11.695 1.00 0.00 N ATOM 76 NH2 ARG A 8 -11.777 -14.276 -12.573 1.00 0.00 N ATOM 0 H ARG A 8 -9.561 -14.246 -4.908 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.321 -12.481 -7.271 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -11.664 -13.634 -5.737 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.856 -12.203 -6.729 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.555 -14.613 -7.964 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -12.286 -14.656 -7.690 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.607 -12.623 -9.009 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.876 -12.394 -9.159 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.541 -14.976 -10.198 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.948 -11.538 -10.888 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.042 -11.781 -12.636 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.663 -15.281 -12.443 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.881 -13.892 -13.512 1.00 0.00 H new ATOM 90 N ALA A 9 -8.584 -11.207 -4.886 1.00 0.00 N ATOM 91 CA ALA A 9 -8.404 -10.057 -4.008 1.00 0.00 C ATOM 92 C ALA A 9 -7.550 -8.985 -4.676 1.00 0.00 C ATOM 93 O ALA A 9 -7.033 -9.185 -5.775 1.00 0.00 O ATOM 94 CB ALA A 9 -7.777 -10.490 -2.692 1.00 0.00 C ATOM 0 H ALA A 9 -7.739 -11.757 -5.039 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.386 -9.629 -3.806 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.649 -9.621 -2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.427 -11.214 -2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.806 -10.946 -2.884 1.00 0.00 H new ATOM 100 N MET A 10 -7.407 -7.846 -4.005 1.00 0.00 N ATOM 101 CA MET A 10 -6.614 -6.742 -4.535 1.00 0.00 C ATOM 102 C MET A 10 -5.191 -6.784 -3.987 1.00 0.00 C ATOM 103 O MET A 10 -4.983 -6.874 -2.777 1.00 0.00 O ATOM 104 CB MET A 10 -7.268 -5.404 -4.187 1.00 0.00 C ATOM 105 CG MET A 10 -7.003 -4.313 -5.212 1.00 0.00 C ATOM 106 SD MET A 10 -5.247 -3.944 -5.394 1.00 0.00 S ATOM 107 CE MET A 10 -4.769 -3.726 -3.682 1.00 0.00 C ATOM 0 H MET A 10 -7.829 -7.664 -3.095 1.00 0.00 H new ATOM 0 HA MET A 10 -6.570 -6.845 -5.619 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.344 -5.549 -4.093 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.904 -5.073 -3.214 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.408 -4.620 -6.176 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.532 -3.407 -4.918 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.993 -2.964 -3.615 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.636 -3.413 -3.099 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.387 -4.668 -3.288 1.00 0.00 H new ATOM 117 N LYS A 11 -4.214 -6.716 -4.885 1.00 0.00 N ATOM 118 CA LYS A 11 -2.810 -6.745 -4.492 1.00 0.00 C ATOM 119 C LYS A 11 -2.117 -5.435 -4.855 1.00 0.00 C ATOM 120 O LYS A 11 -2.109 -5.026 -6.016 1.00 0.00 O ATOM 121 CB LYS A 11 -2.094 -7.917 -5.168 1.00 0.00 C ATOM 122 CG LYS A 11 -0.593 -7.927 -4.936 1.00 0.00 C ATOM 123 CD LYS A 11 0.009 -9.288 -5.242 1.00 0.00 C ATOM 124 CE LYS A 11 1.499 -9.320 -4.937 1.00 0.00 C ATOM 125 NZ LYS A 11 1.768 -9.735 -3.532 1.00 0.00 N ATOM 0 H LYS A 11 -4.369 -6.640 -5.890 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.763 -6.874 -3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.517 -8.852 -4.799 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.287 -7.881 -6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.122 -7.170 -5.563 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.382 -7.659 -3.901 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.500 -10.052 -4.655 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.154 -9.531 -6.292 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.995 -10.009 -5.621 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.927 -8.333 -5.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.791 -9.695 -3.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.274 -9.093 -2.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.427 -10.707 -3.386 1.00 0.00 H new ATOM 139 N CYS A 12 -1.536 -4.782 -3.854 1.00 0.00 N ATOM 140 CA CYS A 12 -0.839 -3.519 -4.067 1.00 0.00 C ATOM 141 C CYS A 12 0.284 -3.683 -5.087 1.00 0.00 C ATOM 142 O CYS A 12 1.060 -4.638 -5.045 1.00 0.00 O ATOM 143 CB CYS A 12 -0.271 -2.997 -2.746 1.00 0.00 C ATOM 144 SG CYS A 12 0.518 -1.360 -2.871 1.00 0.00 S ATOM 0 H CYS A 12 -1.534 -5.107 -2.887 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.557 -2.797 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.075 -2.946 -2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.460 -3.713 -2.369 1.00 0.00 H new ATOM 149 N PRO A 13 0.374 -2.729 -6.026 1.00 0.00 N ATOM 150 CA PRO A 13 1.399 -2.744 -7.074 1.00 0.00 C ATOM 151 C PRO A 13 2.795 -2.472 -6.524 1.00 0.00 C ATOM 152 O PRO A 13 3.797 -2.738 -7.187 1.00 0.00 O ATOM 153 CB PRO A 13 0.964 -1.615 -8.011 1.00 0.00 C ATOM 154 CG PRO A 13 0.171 -0.692 -7.151 1.00 0.00 C ATOM 155 CD PRO A 13 -0.517 -1.562 -6.136 1.00 0.00 C ATOM 0 HA PRO A 13 1.470 -3.717 -7.560 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.825 -1.108 -8.446 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.366 -1.996 -8.839 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.816 0.040 -6.665 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.555 -0.134 -7.743 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.630 -1.051 -5.180 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.516 -1.849 -6.464 1.00 0.00 H new ATOM 163 N TYR A 14 2.853 -1.940 -5.308 1.00 0.00 N ATOM 164 CA TYR A 14 4.127 -1.630 -4.669 1.00 0.00 C ATOM 165 C TYR A 14 4.514 -2.716 -3.670 1.00 0.00 C ATOM 166 O TYR A 14 5.510 -3.417 -3.852 1.00 0.00 O ATOM 167 CB TYR A 14 4.051 -0.275 -3.963 1.00 0.00 C ATOM 168 CG TYR A 14 3.949 0.897 -4.912 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.718 1.310 -5.408 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.083 1.592 -5.313 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.620 2.380 -6.276 1.00 0.00 C ATOM 172 CE2 TYR A 14 4.994 2.665 -6.179 1.00 0.00 C ATOM 173 CZ TYR A 14 3.761 3.055 -6.658 1.00 0.00 C ATOM 174 OH TYR A 14 3.669 4.122 -7.522 1.00 0.00 O ATOM 0 H TYR A 14 2.033 -1.714 -4.745 1.00 0.00 H new ATOM 0 HA TYR A 14 4.892 -1.586 -5.444 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.188 -0.269 -3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.935 -0.150 -3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.823 0.785 -5.110 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.051 1.288 -4.942 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.656 2.686 -6.654 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.886 3.196 -6.479 1.00 0.00 H new ATOM 0 HH TYR A 14 4.563 4.486 -7.688 1.00 0.00 H new ATOM 184 N CYS A 15 3.719 -2.850 -2.614 1.00 0.00 N ATOM 185 CA CYS A 15 3.976 -3.850 -1.585 1.00 0.00 C ATOM 186 C CYS A 15 3.050 -5.051 -1.749 1.00 0.00 C ATOM 187 O CYS A 15 2.237 -5.099 -2.673 1.00 0.00 O ATOM 188 CB CYS A 15 3.794 -3.238 -0.194 1.00 0.00 C ATOM 189 SG CYS A 15 2.110 -2.625 0.135 1.00 0.00 S ATOM 0 H CYS A 15 2.891 -2.278 -2.448 1.00 0.00 H new ATOM 0 HA CYS A 15 5.006 -4.191 -1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.050 -3.986 0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.498 -2.414 -0.076 1.00 0.00 H new ATOM 194 N ASP A 16 3.178 -6.018 -0.848 1.00 0.00 N ATOM 195 CA ASP A 16 2.351 -7.219 -0.892 1.00 0.00 C ATOM 196 C ASP A 16 1.244 -7.155 0.156 1.00 0.00 C ATOM 197 O ASP A 16 0.973 -8.136 0.849 1.00 0.00 O ATOM 198 CB ASP A 16 3.211 -8.464 -0.668 1.00 0.00 C ATOM 199 CG ASP A 16 3.587 -8.654 0.789 1.00 0.00 C ATOM 200 OD1 ASP A 16 4.414 -7.867 1.295 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.054 -9.589 1.422 1.00 0.00 O ATOM 0 H ASP A 16 3.846 -5.994 -0.078 1.00 0.00 H new ATOM 0 HA ASP A 16 1.890 -7.278 -1.878 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.670 -9.343 -1.018 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.118 -8.388 -1.267 1.00 0.00 H new ATOM 206 N PHE A 17 0.607 -5.994 0.266 1.00 0.00 N ATOM 207 CA PHE A 17 -0.469 -5.801 1.231 1.00 0.00 C ATOM 208 C PHE A 17 -1.830 -5.842 0.542 1.00 0.00 C ATOM 209 O PHE A 17 -2.230 -4.887 -0.125 1.00 0.00 O ATOM 210 CB PHE A 17 -0.295 -4.468 1.962 1.00 0.00 C ATOM 211 CG PHE A 17 0.744 -4.510 3.045 1.00 0.00 C ATOM 212 CD1 PHE A 17 2.056 -4.845 2.752 1.00 0.00 C ATOM 213 CD2 PHE A 17 0.409 -4.215 4.357 1.00 0.00 C ATOM 214 CE1 PHE A 17 3.016 -4.884 3.746 1.00 0.00 C ATOM 215 CE2 PHE A 17 1.364 -4.252 5.355 1.00 0.00 C ATOM 216 CZ PHE A 17 2.669 -4.588 5.050 1.00 0.00 C ATOM 0 H PHE A 17 0.817 -5.173 -0.301 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.423 -6.613 1.956 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.024 -3.699 1.239 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.250 -4.174 2.397 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.332 -5.079 1.734 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.610 -3.953 4.602 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.035 -5.145 3.504 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.090 -4.018 6.373 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.416 -4.619 5.829 1.00 0.00 H new ATOM 226 N TYR A 18 -2.537 -6.955 0.708 1.00 0.00 N ATOM 227 CA TYR A 18 -3.851 -7.123 0.100 1.00 0.00 C ATOM 228 C TYR A 18 -4.899 -6.285 0.827 1.00 0.00 C ATOM 229 O TYR A 18 -4.918 -6.224 2.057 1.00 0.00 O ATOM 230 CB TYR A 18 -4.260 -8.597 0.117 1.00 0.00 C ATOM 231 CG TYR A 18 -3.674 -9.401 -1.022 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.376 -9.893 -0.955 1.00 0.00 C ATOM 233 CD2 TYR A 18 -4.418 -9.667 -2.165 1.00 0.00 C ATOM 234 CE1 TYR A 18 -1.836 -10.627 -1.993 1.00 0.00 C ATOM 235 CE2 TYR A 18 -3.887 -10.402 -3.207 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.596 -10.879 -3.117 1.00 0.00 C ATOM 237 OH TYR A 18 -2.063 -11.610 -4.154 1.00 0.00 O ATOM 0 H TYR A 18 -2.222 -7.754 1.259 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.791 -6.781 -0.933 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.948 -9.041 1.062 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.347 -8.664 0.077 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.779 -9.698 -0.076 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.428 -9.293 -2.240 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.825 -11.001 -1.925 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.480 -10.602 -4.087 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.728 -11.698 -4.868 1.00 0.00 H new ATOM 247 N PHE A 19 -5.770 -5.641 0.057 1.00 0.00 N ATOM 248 CA PHE A 19 -6.821 -4.806 0.627 1.00 0.00 C ATOM 249 C PHE A 19 -8.199 -5.394 0.338 1.00 0.00 C ATOM 250 O PHE A 19 -8.365 -6.188 -0.587 1.00 0.00 O ATOM 251 CB PHE A 19 -6.733 -3.385 0.065 1.00 0.00 C ATOM 252 CG PHE A 19 -5.745 -2.515 0.788 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.425 -2.911 0.927 1.00 0.00 C ATOM 254 CD2 PHE A 19 -6.137 -1.301 1.330 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.513 -2.112 1.591 1.00 0.00 C ATOM 256 CE2 PHE A 19 -5.230 -0.498 1.995 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.916 -0.905 2.127 1.00 0.00 C ATOM 0 H PHE A 19 -5.769 -5.681 -0.962 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.679 -4.772 1.707 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.458 -3.436 -0.988 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.718 -2.921 0.115 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.105 -3.855 0.512 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -7.163 -0.979 1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.486 -2.432 1.690 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.548 0.447 2.411 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.206 -0.280 2.648 1.00 0.00 H new ATOM 267 N MET A 20 -9.184 -4.998 1.138 1.00 0.00 N ATOM 268 CA MET A 20 -10.548 -5.486 0.968 1.00 0.00 C ATOM 269 C MET A 20 -11.467 -4.371 0.479 1.00 0.00 C ATOM 270 O MET A 20 -12.120 -4.499 -0.557 1.00 0.00 O ATOM 271 CB MET A 20 -11.076 -6.057 2.286 1.00 0.00 C ATOM 272 CG MET A 20 -10.146 -7.077 2.922 1.00 0.00 C ATOM 273 SD MET A 20 -10.788 -7.728 4.476 1.00 0.00 S ATOM 274 CE MET A 20 -11.324 -6.219 5.280 1.00 0.00 C ATOM 0 H MET A 20 -9.063 -4.342 1.909 1.00 0.00 H new ATOM 0 HA MET A 20 -10.534 -6.276 0.218 1.00 0.00 H new ATOM 0 HB2 MET A 20 -11.239 -5.239 2.988 1.00 0.00 H new ATOM 0 HB3 MET A 20 -12.045 -6.522 2.108 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.986 -7.901 2.226 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.174 -6.616 3.099 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.461 -6.403 6.346 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.570 -5.444 5.140 1.00 0.00 H new ATOM 0 HE3 MET A 20 -12.268 -5.890 4.845 1.00 0.00 H new ATOM 284 N LYS A 21 -11.514 -3.276 1.231 1.00 0.00 N ATOM 285 CA LYS A 21 -12.352 -2.138 0.875 1.00 0.00 C ATOM 286 C LYS A 21 -11.755 -1.369 -0.300 1.00 0.00 C ATOM 287 O LYS A 21 -11.127 -0.327 -0.118 1.00 0.00 O ATOM 288 CB LYS A 21 -12.518 -1.205 2.076 1.00 0.00 C ATOM 289 CG LYS A 21 -12.781 -1.935 3.382 1.00 0.00 C ATOM 290 CD LYS A 21 -14.051 -2.766 3.309 1.00 0.00 C ATOM 291 CE LYS A 21 -15.271 -1.958 3.722 1.00 0.00 C ATOM 292 NZ LYS A 21 -15.872 -1.233 2.568 1.00 0.00 N ATOM 0 H LYS A 21 -10.981 -3.153 2.092 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.330 -2.518 0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.618 -0.600 2.183 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.342 -0.519 1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.935 -2.581 3.616 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.864 -1.212 4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.186 -3.137 2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.954 -3.637 3.957 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.015 -2.622 4.161 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.988 -1.242 4.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.874 -0.211 2.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.313 -1.421 1.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.849 -1.560 2.423 1.00 0.00 H new ATOM 306 N ASN A 22 -11.956 -1.891 -1.506 1.00 0.00 N ATOM 307 CA ASN A 22 -11.438 -1.253 -2.711 1.00 0.00 C ATOM 308 C ASN A 22 -12.023 0.146 -2.880 1.00 0.00 C ATOM 309 O ASN A 22 -13.176 0.395 -2.531 1.00 0.00 O ATOM 310 CB ASN A 22 -11.759 -2.104 -3.941 1.00 0.00 C ATOM 311 CG ASN A 22 -10.913 -3.360 -4.012 1.00 0.00 C ATOM 312 OD1 ASN A 22 -9.998 -3.461 -4.830 1.00 0.00 O ATOM 313 ND2 ASN A 22 -11.215 -4.326 -3.152 1.00 0.00 N ATOM 0 H ASN A 22 -12.474 -2.754 -1.675 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.356 -1.165 -2.610 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.813 -2.380 -3.923 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -11.600 -1.511 -4.841 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.680 -5.195 -3.152 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.982 -4.199 -2.491 1.00 0.00 H new ATOM 320 N GLY A 23 -11.217 1.057 -3.418 1.00 0.00 N ATOM 321 CA GLY A 23 -11.672 2.420 -3.625 1.00 0.00 C ATOM 322 C GLY A 23 -10.607 3.444 -3.286 1.00 0.00 C ATOM 323 O GLY A 23 -9.468 3.338 -3.740 1.00 0.00 O ATOM 0 H GLY A 23 -10.258 0.876 -3.714 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.974 2.545 -4.665 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.555 2.602 -3.012 1.00 0.00 H new ATOM 327 N SER A 24 -10.978 4.439 -2.487 1.00 0.00 N ATOM 328 CA SER A 24 -10.047 5.490 -2.093 1.00 0.00 C ATOM 329 C SER A 24 -9.077 4.985 -1.029 1.00 0.00 C ATOM 330 O SER A 24 -7.922 5.408 -0.976 1.00 0.00 O ATOM 331 CB SER A 24 -10.812 6.706 -1.566 1.00 0.00 C ATOM 332 OG SER A 24 -11.565 6.374 -0.412 1.00 0.00 O ATOM 0 H SER A 24 -11.916 4.540 -2.100 1.00 0.00 H new ATOM 0 HA SER A 24 -9.474 5.783 -2.973 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.111 7.506 -1.329 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.477 7.085 -2.342 1.00 0.00 H new ATOM 0 HG SER A 24 -12.043 7.168 -0.094 1.00 0.00 H new ATOM 338 N ASP A 25 -9.555 4.078 -0.185 1.00 0.00 N ATOM 339 CA ASP A 25 -8.730 3.513 0.878 1.00 0.00 C ATOM 340 C ASP A 25 -7.458 2.895 0.307 1.00 0.00 C ATOM 341 O ASP A 25 -6.469 2.714 1.020 1.00 0.00 O ATOM 342 CB ASP A 25 -9.518 2.460 1.659 1.00 0.00 C ATOM 343 CG ASP A 25 -8.684 1.793 2.735 1.00 0.00 C ATOM 344 OD1 ASP A 25 -7.974 0.817 2.415 1.00 0.00 O ATOM 345 OD2 ASP A 25 -8.740 2.249 3.896 1.00 0.00 O ATOM 0 H ASP A 25 -10.509 3.718 -0.215 1.00 0.00 H new ATOM 0 HA ASP A 25 -8.449 4.320 1.554 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.389 2.928 2.117 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.889 1.702 0.969 1.00 0.00 H new ATOM 350 N LEU A 26 -7.489 2.572 -0.981 1.00 0.00 N ATOM 351 CA LEU A 26 -6.338 1.972 -1.647 1.00 0.00 C ATOM 352 C LEU A 26 -5.440 3.046 -2.255 1.00 0.00 C ATOM 353 O LEU A 26 -4.303 3.233 -1.824 1.00 0.00 O ATOM 354 CB LEU A 26 -6.802 1.004 -2.736 1.00 0.00 C ATOM 355 CG LEU A 26 -5.709 0.446 -3.649 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.677 -0.321 -2.838 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.315 -0.445 -4.724 1.00 0.00 C ATOM 0 H LEU A 26 -8.298 2.715 -1.585 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.763 1.423 -0.901 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.310 0.167 -2.257 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.540 1.513 -3.356 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.209 1.282 -4.138 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.907 -0.711 -3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.220 0.346 -2.107 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.162 -1.149 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.523 -0.833 -5.364 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.841 -1.276 -4.254 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.016 0.135 -5.325 1.00 0.00 H new ATOM 369 N GLN A 27 -5.961 3.748 -3.256 1.00 0.00 N ATOM 370 CA GLN A 27 -5.207 4.804 -3.921 1.00 0.00 C ATOM 371 C GLN A 27 -4.331 5.558 -2.925 1.00 0.00 C ATOM 372 O GLN A 27 -3.140 5.761 -3.161 1.00 0.00 O ATOM 373 CB GLN A 27 -6.158 5.777 -4.620 1.00 0.00 C ATOM 374 CG GLN A 27 -6.626 6.916 -3.728 1.00 0.00 C ATOM 375 CD GLN A 27 -7.488 7.919 -4.468 1.00 0.00 C ATOM 376 OE1 GLN A 27 -7.764 7.760 -5.658 1.00 0.00 O ATOM 377 NE2 GLN A 27 -7.919 8.961 -3.767 1.00 0.00 N ATOM 0 H GLN A 27 -6.901 3.605 -3.624 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.561 4.340 -4.666 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.660 6.193 -5.496 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.028 5.227 -4.980 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.189 6.508 -2.889 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.758 7.426 -3.311 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.666 9.053 -2.783 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.503 9.669 -4.212 1.00 0.00 H new ATOM 386 N ARG A 28 -4.929 5.969 -1.812 1.00 0.00 N ATOM 387 CA ARG A 28 -4.204 6.702 -0.781 1.00 0.00 C ATOM 388 C ARG A 28 -2.961 5.934 -0.341 1.00 0.00 C ATOM 389 O ARG A 28 -1.839 6.425 -0.464 1.00 0.00 O ATOM 390 CB ARG A 28 -5.110 6.960 0.424 1.00 0.00 C ATOM 391 CG ARG A 28 -6.300 7.852 0.111 1.00 0.00 C ATOM 392 CD ARG A 28 -7.130 8.131 1.355 1.00 0.00 C ATOM 393 NE ARG A 28 -8.418 8.738 1.029 1.00 0.00 N ATOM 394 CZ ARG A 28 -9.307 9.110 1.943 1.00 0.00 C ATOM 395 NH1 ARG A 28 -9.049 8.939 3.232 1.00 0.00 N ATOM 396 NH2 ARG A 28 -10.457 9.656 1.568 1.00 0.00 N ATOM 0 H ARG A 28 -5.914 5.807 -1.601 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.890 7.657 -1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.473 6.006 0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.522 7.419 1.219 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.949 8.793 -0.312 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.924 7.376 -0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.295 7.200 1.897 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.575 8.793 2.020 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.647 8.884 0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.166 8.521 3.524 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.734 9.226 3.932 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.659 9.790 0.577 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.139 9.941 2.271 1.00 0.00 H new ATOM 410 N HIS A 29 -3.169 4.726 0.174 1.00 0.00 N ATOM 411 CA HIS A 29 -2.066 3.890 0.633 1.00 0.00 C ATOM 412 C HIS A 29 -0.947 3.850 -0.404 1.00 0.00 C ATOM 413 O HIS A 29 0.223 4.053 -0.077 1.00 0.00 O ATOM 414 CB HIS A 29 -2.559 2.472 0.923 1.00 0.00 C ATOM 415 CG HIS A 29 -1.475 1.439 0.875 1.00 0.00 C ATOM 416 ND1 HIS A 29 -1.059 0.733 1.984 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.723 0.993 -0.158 1.00 0.00 C ATOM 418 CE1 HIS A 29 -0.095 -0.101 1.635 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.127 0.037 0.340 1.00 0.00 N ATOM 0 H HIS A 29 -4.091 4.305 0.284 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.671 4.324 1.552 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.025 2.453 1.908 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.332 2.210 0.200 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.436 0.838 2.926 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.781 1.327 -1.183 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.423 -0.780 2.296 1.00 0.00 H new ATOM 427 N ILE A 30 -1.314 3.586 -1.653 1.00 0.00 N ATOM 428 CA ILE A 30 -0.342 3.519 -2.737 1.00 0.00 C ATOM 429 C ILE A 30 0.466 4.810 -2.831 1.00 0.00 C ATOM 430 O ILE A 30 1.681 4.808 -2.638 1.00 0.00 O ATOM 431 CB ILE A 30 -1.025 3.255 -4.091 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.480 1.797 -4.182 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.082 3.593 -5.236 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.372 1.515 -5.371 1.00 0.00 C ATOM 0 H ILE A 30 -2.278 3.415 -1.940 1.00 0.00 H new ATOM 0 HA ILE A 30 0.327 2.689 -2.510 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.903 3.896 -4.168 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.602 1.154 -4.236 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.012 1.533 -3.268 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.580 3.401 -6.186 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.197 4.645 -5.179 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.813 2.976 -5.164 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.656 0.463 -5.372 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.268 2.132 -5.308 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.836 1.747 -6.291 1.00 0.00 H new ATOM 446 N TRP A 31 -0.219 5.908 -3.127 1.00 0.00 N ATOM 447 CA TRP A 31 0.435 7.207 -3.244 1.00 0.00 C ATOM 448 C TRP A 31 1.529 7.363 -2.194 1.00 0.00 C ATOM 449 O TRP A 31 2.514 8.067 -2.411 1.00 0.00 O ATOM 450 CB TRP A 31 -0.591 8.332 -3.101 1.00 0.00 C ATOM 451 CG TRP A 31 -1.203 8.748 -4.404 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.569 8.857 -5.609 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.569 9.112 -4.633 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.459 9.267 -6.573 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.692 9.429 -6.000 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.700 9.199 -3.817 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.901 9.827 -6.565 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.898 9.594 -4.379 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.992 9.904 -5.743 1.00 0.00 C ATOM 0 H TRP A 31 -1.226 5.926 -3.290 1.00 0.00 H new ATOM 0 HA TRP A 31 0.894 7.267 -4.231 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.381 8.009 -2.423 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.111 9.196 -2.641 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.477 8.651 -5.779 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.237 9.425 -7.556 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.638 8.961 -2.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.975 10.067 -7.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.778 9.665 -3.757 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.944 10.209 -6.153 1.00 0.00 H new ATOM 470 N ALA A 32 1.348 6.702 -1.055 1.00 0.00 N ATOM 471 CA ALA A 32 2.322 6.766 0.028 1.00 0.00 C ATOM 472 C ALA A 32 3.702 6.325 -0.448 1.00 0.00 C ATOM 473 O ALA A 32 4.691 7.035 -0.258 1.00 0.00 O ATOM 474 CB ALA A 32 1.866 5.908 1.199 1.00 0.00 C ATOM 0 H ALA A 32 0.536 6.116 -0.859 1.00 0.00 H new ATOM 0 HA ALA A 32 2.395 7.802 0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.603 5.965 2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.905 6.271 1.563 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.764 4.873 0.873 1.00 0.00 H new ATOM 480 N HIS A 33 3.763 5.150 -1.065 1.00 0.00 N ATOM 481 CA HIS A 33 5.023 4.615 -1.568 1.00 0.00 C ATOM 482 C HIS A 33 5.803 5.684 -2.327 1.00 0.00 C ATOM 483 O HIS A 33 6.992 5.887 -2.084 1.00 0.00 O ATOM 484 CB HIS A 33 4.764 3.413 -2.478 1.00 0.00 C ATOM 485 CG HIS A 33 4.228 2.217 -1.753 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.950 1.528 -0.801 1.00 0.00 N ATOM 487 CD2 HIS A 33 3.033 1.590 -1.843 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.223 0.527 -0.339 1.00 0.00 C ATOM 489 NE2 HIS A 33 3.054 0.543 -0.955 1.00 0.00 N ATOM 0 H HIS A 33 2.955 4.550 -1.229 1.00 0.00 H new ATOM 0 HA HIS A 33 5.619 4.293 -0.714 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.058 3.702 -3.256 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.693 3.139 -2.977 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.898 1.756 -0.501 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.214 1.862 -2.493 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.531 -0.183 0.414 1.00 0.00 H new ATOM 497 N GLU A 34 5.125 6.363 -3.247 1.00 0.00 N ATOM 498 CA GLU A 34 5.756 7.410 -4.042 1.00 0.00 C ATOM 499 C GLU A 34 6.335 8.501 -3.145 1.00 0.00 C ATOM 500 O GLU A 34 7.414 9.029 -3.408 1.00 0.00 O ATOM 501 CB GLU A 34 4.747 8.019 -5.017 1.00 0.00 C ATOM 502 CG GLU A 34 4.110 7.001 -5.949 1.00 0.00 C ATOM 503 CD GLU A 34 3.699 7.604 -7.278 1.00 0.00 C ATOM 504 OE1 GLU A 34 3.266 8.775 -7.289 1.00 0.00 O ATOM 505 OE2 GLU A 34 3.810 6.905 -8.307 1.00 0.00 O ATOM 0 H GLU A 34 4.140 6.207 -3.460 1.00 0.00 H new ATOM 0 HA GLU A 34 6.571 6.959 -4.608 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.963 8.520 -4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.246 8.783 -5.613 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.812 6.186 -6.126 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.235 6.568 -5.465 1.00 0.00 H new ATOM 512 N GLY A 35 5.607 8.832 -2.082 1.00 0.00 N ATOM 513 CA GLY A 35 6.062 9.858 -1.162 1.00 0.00 C ATOM 514 C GLY A 35 4.915 10.599 -0.505 1.00 0.00 C ATOM 515 O GLY A 35 5.007 10.998 0.656 1.00 0.00 O ATOM 0 H GLY A 35 4.711 8.408 -1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.684 9.401 -0.392 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.690 10.569 -1.698 1.00 0.00 H new ATOM 519 N VAL A 36 3.829 10.784 -1.249 1.00 0.00 N ATOM 520 CA VAL A 36 2.658 11.482 -0.732 1.00 0.00 C ATOM 521 C VAL A 36 2.421 11.145 0.736 1.00 0.00 C ATOM 522 O VAL A 36 2.550 9.993 1.149 1.00 0.00 O ATOM 523 CB VAL A 36 1.393 11.131 -1.538 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.181 11.857 -0.974 1.00 0.00 C ATOM 525 CG2 VAL A 36 1.590 11.467 -3.009 1.00 0.00 C ATOM 0 H VAL A 36 3.736 10.460 -2.212 1.00 0.00 H new ATOM 0 HA VAL A 36 2.858 12.549 -0.830 1.00 0.00 H new ATOM 0 HB VAL A 36 1.215 10.059 -1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.703 11.596 -1.556 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.031 11.562 0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.345 12.933 -1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.687 11.213 -3.564 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.793 12.533 -3.115 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.431 10.896 -3.403 1.00 0.00 H new ATOM 535 N LYS A 37 2.073 12.159 1.521 1.00 0.00 N ATOM 536 CA LYS A 37 1.815 11.972 2.944 1.00 0.00 C ATOM 537 C LYS A 37 0.319 12.018 3.237 1.00 0.00 C ATOM 538 O LYS A 37 -0.065 12.041 4.405 1.00 0.00 O ATOM 539 CB LYS A 37 2.539 13.046 3.760 1.00 0.00 C ATOM 540 CG LYS A 37 4.004 12.734 4.012 1.00 0.00 C ATOM 541 CD LYS A 37 4.776 13.977 4.421 1.00 0.00 C ATOM 542 CE LYS A 37 5.224 14.779 3.209 1.00 0.00 C ATOM 543 NZ LYS A 37 6.155 14.002 2.344 1.00 0.00 N ATOM 0 H LYS A 37 1.963 13.119 1.196 1.00 0.00 H new ATOM 0 HA LYS A 37 2.193 10.990 3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.464 14.000 3.237 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.032 13.166 4.717 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.087 11.979 4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.447 12.309 3.111 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.151 14.601 5.060 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.647 13.688 5.010 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.351 15.077 2.628 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.714 15.694 3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.006 14.569 2.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.426 13.122 2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.684 13.772 1.446 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.518 -0.688 -0.818 1.00 0.00 ZN