USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 316 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0801 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -22:sc= 0.673 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -139:sc= 0.177 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.234 X(o=-0.23,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.14! C(o=-2.1!,f=-3.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -88:sc= 1.08 USER MOD Single : A 39 LYS NZ :NH3+ -164:sc= -0.0289 (180deg=-0.22) USER MOD Single : A 41 SER OG : rot 40:sc= 0.057 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.024 -31.023 -11.766 1.00 0.00 N ATOM 2 CA GLY A 1 3.853 -30.466 -11.116 1.00 0.00 C ATOM 3 C GLY A 1 3.827 -28.951 -11.166 1.00 0.00 C ATOM 4 O GLY A 1 4.529 -28.338 -11.969 1.00 0.00 O ATOM 0 H1 GLY A 1 4.726 -31.705 -12.493 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.570 -30.258 -12.212 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.616 -31.506 -11.060 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.955 -30.858 -11.594 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.829 -30.793 -10.076 1.00 0.00 H new ATOM 8 N SER A 2 3.013 -28.346 -10.306 1.00 0.00 N ATOM 9 CA SER A 2 2.894 -26.893 -10.260 1.00 0.00 C ATOM 10 C SER A 2 2.245 -26.443 -8.955 1.00 0.00 C ATOM 11 O SER A 2 1.384 -27.132 -8.407 1.00 0.00 O ATOM 12 CB SER A 2 2.076 -26.389 -11.450 1.00 0.00 C ATOM 13 OG SER A 2 0.706 -26.721 -11.305 1.00 0.00 O ATOM 0 H SER A 2 2.427 -28.839 -9.632 1.00 0.00 H new ATOM 0 HA SER A 2 3.897 -26.469 -10.312 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.184 -25.308 -11.538 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.463 -26.824 -12.372 1.00 0.00 H new ATOM 0 HG SER A 2 0.205 -26.386 -12.078 1.00 0.00 H new ATOM 19 N SER A 3 2.664 -25.282 -8.462 1.00 0.00 N ATOM 20 CA SER A 3 2.126 -24.740 -7.220 1.00 0.00 C ATOM 21 C SER A 3 2.385 -23.239 -7.125 1.00 0.00 C ATOM 22 O SER A 3 3.091 -22.666 -7.953 1.00 0.00 O ATOM 23 CB SER A 3 2.748 -25.453 -6.017 1.00 0.00 C ATOM 24 OG SER A 3 2.610 -26.858 -6.131 1.00 0.00 O ATOM 0 H SER A 3 3.374 -24.699 -8.904 1.00 0.00 H new ATOM 0 HA SER A 3 1.049 -24.906 -7.216 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.804 -25.193 -5.942 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.269 -25.110 -5.100 1.00 0.00 H new ATOM 0 HG SER A 3 1.867 -27.066 -6.735 1.00 0.00 H new ATOM 30 N GLY A 4 1.805 -22.608 -6.108 1.00 0.00 N ATOM 31 CA GLY A 4 1.984 -21.180 -5.923 1.00 0.00 C ATOM 32 C GLY A 4 0.756 -20.386 -6.323 1.00 0.00 C ATOM 33 O GLY A 4 0.744 -19.733 -7.367 1.00 0.00 O ATOM 0 H GLY A 4 1.215 -23.060 -5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.219 -20.979 -4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.838 -20.844 -6.512 1.00 0.00 H new ATOM 37 N SER A 5 -0.280 -20.442 -5.492 1.00 0.00 N ATOM 38 CA SER A 5 -1.520 -19.726 -5.768 1.00 0.00 C ATOM 39 C SER A 5 -1.779 -18.659 -4.708 1.00 0.00 C ATOM 40 O SER A 5 -2.910 -18.476 -4.259 1.00 0.00 O ATOM 41 CB SER A 5 -2.696 -20.703 -5.822 1.00 0.00 C ATOM 42 OG SER A 5 -2.926 -21.295 -4.555 1.00 0.00 O ATOM 0 H SER A 5 -0.285 -20.975 -4.623 1.00 0.00 H new ATOM 0 HA SER A 5 -1.420 -19.235 -6.736 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.594 -20.179 -6.150 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.493 -21.480 -6.559 1.00 0.00 H new ATOM 0 HG SER A 5 -3.683 -21.914 -4.616 1.00 0.00 H new ATOM 48 N SER A 6 -0.721 -17.958 -4.313 1.00 0.00 N ATOM 49 CA SER A 6 -0.832 -16.912 -3.303 1.00 0.00 C ATOM 50 C SER A 6 -0.079 -15.658 -3.736 1.00 0.00 C ATOM 51 O SER A 6 1.143 -15.580 -3.612 1.00 0.00 O ATOM 52 CB SER A 6 -0.289 -17.409 -1.962 1.00 0.00 C ATOM 53 OG SER A 6 -1.071 -18.479 -1.461 1.00 0.00 O ATOM 0 H SER A 6 0.222 -18.095 -4.677 1.00 0.00 H new ATOM 0 HA SER A 6 -1.887 -16.661 -3.189 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.744 -17.735 -2.083 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.283 -16.590 -1.242 1.00 0.00 H new ATOM 0 HG SER A 6 -0.703 -18.780 -0.604 1.00 0.00 H new ATOM 59 N GLY A 7 -0.818 -14.677 -4.245 1.00 0.00 N ATOM 60 CA GLY A 7 -0.204 -13.439 -4.689 1.00 0.00 C ATOM 61 C GLY A 7 -1.189 -12.287 -4.735 1.00 0.00 C ATOM 62 O GLY A 7 -0.906 -11.197 -4.237 1.00 0.00 O ATOM 0 H GLY A 7 -1.831 -14.717 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.618 -13.184 -4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.226 -13.585 -5.680 1.00 0.00 H new ATOM 66 N THR A 8 -2.350 -12.527 -5.337 1.00 0.00 N ATOM 67 CA THR A 8 -3.379 -11.501 -5.449 1.00 0.00 C ATOM 68 C THR A 8 -3.879 -11.071 -4.075 1.00 0.00 C ATOM 69 O THR A 8 -4.152 -11.907 -3.214 1.00 0.00 O ATOM 70 CB THR A 8 -4.574 -11.993 -6.287 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.557 -10.958 -6.394 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.200 -13.231 -5.662 1.00 0.00 C ATOM 0 H THR A 8 -2.601 -13.423 -5.754 1.00 0.00 H new ATOM 0 HA THR A 8 -2.921 -10.648 -5.949 1.00 0.00 H new ATOM 0 HB THR A 8 -4.210 -12.252 -7.281 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.312 -11.278 -6.930 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.042 -13.560 -6.271 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.457 -14.027 -5.609 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.550 -12.994 -4.657 1.00 0.00 H new ATOM 80 N ALA A 9 -3.997 -9.763 -3.876 1.00 0.00 N ATOM 81 CA ALA A 9 -4.467 -9.222 -2.606 1.00 0.00 C ATOM 82 C ALA A 9 -5.990 -9.253 -2.527 1.00 0.00 C ATOM 83 O ALA A 9 -6.677 -9.000 -3.516 1.00 0.00 O ATOM 84 CB ALA A 9 -3.955 -7.802 -2.415 1.00 0.00 C ATOM 0 H ALA A 9 -3.774 -9.058 -4.578 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.075 -9.848 -1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.314 -7.411 -1.463 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.865 -7.805 -2.419 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.319 -7.172 -3.226 1.00 0.00 H new ATOM 90 N GLU A 10 -6.510 -9.564 -1.344 1.00 0.00 N ATOM 91 CA GLU A 10 -7.952 -9.628 -1.138 1.00 0.00 C ATOM 92 C GLU A 10 -8.632 -8.358 -1.642 1.00 0.00 C ATOM 93 O GLU A 10 -9.844 -8.331 -1.855 1.00 0.00 O ATOM 94 CB GLU A 10 -8.269 -9.835 0.345 1.00 0.00 C ATOM 95 CG GLU A 10 -9.756 -9.831 0.656 1.00 0.00 C ATOM 96 CD GLU A 10 -10.077 -10.498 1.979 1.00 0.00 C ATOM 97 OE1 GLU A 10 -9.325 -11.410 2.381 1.00 0.00 O ATOM 98 OE2 GLU A 10 -11.080 -10.108 2.613 1.00 0.00 O ATOM 0 H GLU A 10 -5.955 -9.775 -0.515 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.336 -10.475 -1.707 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.841 -10.783 0.670 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.783 -9.050 0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.117 -8.803 0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.292 -10.342 -0.144 1.00 0.00 H new ATOM 105 N LYS A 11 -7.841 -7.307 -1.830 1.00 0.00 N ATOM 106 CA LYS A 11 -8.364 -6.033 -2.310 1.00 0.00 C ATOM 107 C LYS A 11 -7.911 -5.764 -3.742 1.00 0.00 C ATOM 108 O LYS A 11 -6.853 -6.217 -4.179 1.00 0.00 O ATOM 109 CB LYS A 11 -7.906 -4.894 -1.396 1.00 0.00 C ATOM 110 CG LYS A 11 -8.336 -5.064 0.050 1.00 0.00 C ATOM 111 CD LYS A 11 -9.732 -5.656 0.151 1.00 0.00 C ATOM 112 CE LYS A 11 -10.777 -4.723 -0.441 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.152 -5.072 0.012 1.00 0.00 N ATOM 0 H LYS A 11 -6.836 -7.312 -1.657 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.453 -6.087 -2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.819 -4.821 -1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.303 -3.953 -1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.627 -5.711 0.568 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.312 -4.098 0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.761 -6.613 -0.369 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.970 -5.854 1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.550 -3.696 -0.155 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.730 -4.769 -1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.835 -4.413 -0.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.378 -6.043 -0.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.204 -5.003 1.048 1.00 0.00 H new ATOM 127 N PRO A 12 -8.728 -5.007 -4.489 1.00 0.00 N ATOM 128 CA PRO A 12 -8.431 -4.659 -5.882 1.00 0.00 C ATOM 129 C PRO A 12 -7.262 -3.686 -6.000 1.00 0.00 C ATOM 130 O PRO A 12 -6.626 -3.588 -7.049 1.00 0.00 O ATOM 131 CB PRO A 12 -9.725 -4.001 -6.367 1.00 0.00 C ATOM 132 CG PRO A 12 -10.367 -3.472 -5.131 1.00 0.00 C ATOM 133 CD PRO A 12 -10.005 -4.433 -4.033 1.00 0.00 C ATOM 0 HA PRO A 12 -8.135 -5.531 -6.466 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.520 -3.202 -7.080 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.370 -4.720 -6.871 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.009 -2.468 -4.904 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.448 -3.405 -5.251 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.898 -3.926 -3.074 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.767 -5.201 -3.904 1.00 0.00 H new ATOM 141 N PHE A 13 -6.984 -2.969 -4.916 1.00 0.00 N ATOM 142 CA PHE A 13 -5.892 -2.003 -4.898 1.00 0.00 C ATOM 143 C PHE A 13 -4.694 -2.551 -4.128 1.00 0.00 C ATOM 144 O PHE A 13 -4.853 -3.237 -3.118 1.00 0.00 O ATOM 145 CB PHE A 13 -6.357 -0.687 -4.272 1.00 0.00 C ATOM 146 CG PHE A 13 -7.653 -0.179 -4.836 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.667 0.612 -5.973 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.858 -0.494 -4.228 1.00 0.00 C ATOM 149 CE1 PHE A 13 -8.858 1.080 -6.495 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.053 -0.029 -4.745 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.053 0.760 -5.879 1.00 0.00 C ATOM 0 H PHE A 13 -7.500 -3.039 -4.039 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.586 -1.819 -5.928 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.467 -0.825 -3.196 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.585 0.069 -4.419 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.736 0.866 -6.458 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.864 -1.109 -3.341 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.855 1.695 -7.383 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.986 -0.282 -4.263 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.985 1.126 -6.283 1.00 0.00 H new ATOM 161 N ARG A 14 -3.495 -2.242 -4.612 1.00 0.00 N ATOM 162 CA ARG A 14 -2.270 -2.705 -3.971 1.00 0.00 C ATOM 163 C ARG A 14 -1.110 -1.761 -4.272 1.00 0.00 C ATOM 164 O ARG A 14 -0.932 -1.320 -5.408 1.00 0.00 O ATOM 165 CB ARG A 14 -1.926 -4.119 -4.441 1.00 0.00 C ATOM 166 CG ARG A 14 -0.783 -4.756 -3.668 1.00 0.00 C ATOM 167 CD ARG A 14 -0.376 -6.090 -4.274 1.00 0.00 C ATOM 168 NE ARG A 14 1.033 -6.392 -4.038 1.00 0.00 N ATOM 169 CZ ARG A 14 2.019 -5.947 -4.810 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.751 -5.185 -5.861 1.00 0.00 N ATOM 171 NH2 ARG A 14 3.277 -6.265 -4.530 1.00 0.00 N ATOM 0 H ARG A 14 -3.346 -1.673 -5.446 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.436 -2.718 -2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.811 -4.749 -4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.665 -4.088 -5.499 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.073 -4.082 -3.661 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.081 -4.903 -2.630 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.992 -6.883 -3.851 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.569 -6.074 -5.347 1.00 0.00 H new ATOM 0 HE ARG A 14 1.274 -6.976 -3.237 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.786 -4.938 -6.079 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.510 -4.845 -6.451 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.487 -6.851 -3.722 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.033 -5.923 -5.123 1.00 0.00 H new ATOM 185 N CYS A 15 -0.323 -1.454 -3.246 1.00 0.00 N ATOM 186 CA CYS A 15 0.820 -0.562 -3.399 1.00 0.00 C ATOM 187 C CYS A 15 2.057 -1.334 -3.847 1.00 0.00 C ATOM 188 O CYS A 15 2.574 -2.179 -3.115 1.00 0.00 O ATOM 189 CB CYS A 15 1.107 0.163 -2.082 1.00 0.00 C ATOM 190 SG CYS A 15 2.549 1.275 -2.145 1.00 0.00 S ATOM 0 H CYS A 15 -0.456 -1.810 -2.299 1.00 0.00 H new ATOM 0 HA CYS A 15 0.575 0.173 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.228 0.741 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.267 -0.578 -1.299 1.00 0.00 H new ATOM 195 N ASP A 16 2.528 -1.039 -5.054 1.00 0.00 N ATOM 196 CA ASP A 16 3.705 -1.704 -5.600 1.00 0.00 C ATOM 197 C ASP A 16 4.985 -1.053 -5.085 1.00 0.00 C ATOM 198 O ASP A 16 5.938 -0.852 -5.838 1.00 0.00 O ATOM 199 CB ASP A 16 3.676 -1.664 -7.128 1.00 0.00 C ATOM 200 CG ASP A 16 3.920 -0.271 -7.675 1.00 0.00 C ATOM 201 OD1 ASP A 16 3.567 0.708 -6.985 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.465 -0.160 -8.794 1.00 0.00 O ATOM 0 H ASP A 16 2.112 -0.343 -5.673 1.00 0.00 H new ATOM 0 HA ASP A 16 3.690 -2.743 -5.271 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.433 -2.343 -7.521 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.710 -2.025 -7.480 1.00 0.00 H new ATOM 207 N THR A 17 4.999 -0.724 -3.797 1.00 0.00 N ATOM 208 CA THR A 17 6.160 -0.093 -3.182 1.00 0.00 C ATOM 209 C THR A 17 6.499 -0.749 -1.848 1.00 0.00 C ATOM 210 O THR A 17 7.626 -1.198 -1.634 1.00 0.00 O ATOM 211 CB THR A 17 5.928 1.413 -2.956 1.00 0.00 C ATOM 212 OG1 THR A 17 5.415 2.013 -4.151 1.00 0.00 O ATOM 213 CG2 THR A 17 7.220 2.104 -2.550 1.00 0.00 C ATOM 0 H THR A 17 4.219 -0.884 -3.160 1.00 0.00 H new ATOM 0 HA THR A 17 6.994 -0.225 -3.872 1.00 0.00 H new ATOM 0 HB THR A 17 5.203 1.531 -2.150 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.268 2.970 -4.000 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.032 3.166 -2.396 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.593 1.664 -1.625 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.963 1.978 -3.337 1.00 0.00 H new ATOM 221 N CYS A 18 5.518 -0.802 -0.953 1.00 0.00 N ATOM 222 CA CYS A 18 5.712 -1.403 0.361 1.00 0.00 C ATOM 223 C CYS A 18 4.840 -2.644 0.525 1.00 0.00 C ATOM 224 O CYS A 18 4.629 -3.124 1.639 1.00 0.00 O ATOM 225 CB CYS A 18 5.389 -0.390 1.461 1.00 0.00 C ATOM 226 SG CYS A 18 3.693 0.271 1.388 1.00 0.00 S ATOM 0 H CYS A 18 4.580 -0.436 -1.114 1.00 0.00 H new ATOM 0 HA CYS A 18 6.757 -1.701 0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.542 -0.862 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.094 0.439 1.395 1.00 0.00 H new ATOM 231 N ASP A 19 4.337 -3.158 -0.591 1.00 0.00 N ATOM 232 CA ASP A 19 3.488 -4.345 -0.572 1.00 0.00 C ATOM 233 C ASP A 19 2.271 -4.128 0.321 1.00 0.00 C ATOM 234 O ASP A 19 2.017 -4.903 1.243 1.00 0.00 O ATOM 235 CB ASP A 19 4.283 -5.558 -0.086 1.00 0.00 C ATOM 236 CG ASP A 19 5.226 -6.094 -1.145 1.00 0.00 C ATOM 237 OD1 ASP A 19 6.380 -5.623 -1.205 1.00 0.00 O ATOM 238 OD2 ASP A 19 4.809 -6.985 -1.915 1.00 0.00 O ATOM 0 H ASP A 19 4.502 -2.772 -1.521 1.00 0.00 H new ATOM 0 HA ASP A 19 3.142 -4.531 -1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.855 -5.283 0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.592 -6.346 0.213 1.00 0.00 H new ATOM 243 N LYS A 20 1.520 -3.067 0.042 1.00 0.00 N ATOM 244 CA LYS A 20 0.329 -2.746 0.818 1.00 0.00 C ATOM 245 C LYS A 20 -0.930 -2.901 -0.028 1.00 0.00 C ATOM 246 O LYS A 20 -0.855 -3.183 -1.224 1.00 0.00 O ATOM 247 CB LYS A 20 0.418 -1.319 1.363 1.00 0.00 C ATOM 248 CG LYS A 20 1.017 -1.236 2.756 1.00 0.00 C ATOM 249 CD LYS A 20 0.648 0.067 3.445 1.00 0.00 C ATOM 250 CE LYS A 20 1.253 0.152 4.838 1.00 0.00 C ATOM 251 NZ LYS A 20 2.627 0.725 4.813 1.00 0.00 N ATOM 0 H LYS A 20 1.716 -2.415 -0.717 1.00 0.00 H new ATOM 0 HA LYS A 20 0.272 -3.444 1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.018 -0.716 0.682 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.581 -0.882 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.667 -2.077 3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.102 -1.320 2.692 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.995 0.908 2.845 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.437 0.149 3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.615 0.766 5.474 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.283 -0.843 5.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.235 0.198 5.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.016 0.653 3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.592 1.724 5.098 1.00 0.00 H new ATOM 265 N SER A 21 -2.087 -2.713 0.599 1.00 0.00 N ATOM 266 CA SER A 21 -3.363 -2.833 -0.097 1.00 0.00 C ATOM 267 C SER A 21 -4.441 -2.009 0.599 1.00 0.00 C ATOM 268 O SER A 21 -4.455 -1.891 1.825 1.00 0.00 O ATOM 269 CB SER A 21 -3.792 -4.300 -0.168 1.00 0.00 C ATOM 270 OG SER A 21 -3.610 -4.946 1.080 1.00 0.00 O ATOM 0 H SER A 21 -2.167 -2.477 1.588 1.00 0.00 H new ATOM 0 HA SER A 21 -3.235 -2.450 -1.109 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.839 -4.362 -0.464 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.213 -4.815 -0.935 1.00 0.00 H new ATOM 0 HG SER A 21 -3.893 -5.881 1.008 1.00 0.00 H new ATOM 276 N PHE A 22 -5.344 -1.439 -0.192 1.00 0.00 N ATOM 277 CA PHE A 22 -6.427 -0.624 0.347 1.00 0.00 C ATOM 278 C PHE A 22 -7.775 -1.072 -0.211 1.00 0.00 C ATOM 279 O PHE A 22 -7.839 -1.917 -1.104 1.00 0.00 O ATOM 280 CB PHE A 22 -6.193 0.853 0.021 1.00 0.00 C ATOM 281 CG PHE A 22 -4.900 1.389 0.565 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.686 0.927 0.084 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.899 2.356 1.557 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.495 1.418 0.584 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.711 2.852 2.061 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.507 2.383 1.572 1.00 0.00 C ATOM 0 H PHE A 22 -5.347 -1.526 -1.208 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.441 -0.753 1.429 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.205 0.984 -1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.018 1.441 0.423 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.670 0.175 -0.691 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.838 2.727 1.941 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.555 1.047 0.202 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.724 3.605 2.835 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.577 2.770 1.962 1.00 0.00 H new ATOM 296 N ARG A 23 -8.849 -0.500 0.322 1.00 0.00 N ATOM 297 CA ARG A 23 -10.196 -0.841 -0.120 1.00 0.00 C ATOM 298 C ARG A 23 -10.724 0.198 -1.104 1.00 0.00 C ATOM 299 O ARG A 23 -11.360 -0.145 -2.101 1.00 0.00 O ATOM 300 CB ARG A 23 -11.138 -0.949 1.080 1.00 0.00 C ATOM 301 CG ARG A 23 -10.707 -1.988 2.102 1.00 0.00 C ATOM 302 CD ARG A 23 -9.787 -1.388 3.153 1.00 0.00 C ATOM 303 NE ARG A 23 -10.530 -0.858 4.293 1.00 0.00 N ATOM 304 CZ ARG A 23 -10.048 0.061 5.122 1.00 0.00 C ATOM 305 NH1 ARG A 23 -8.830 0.551 4.938 1.00 0.00 N ATOM 306 NH2 ARG A 23 -10.786 0.493 6.137 1.00 0.00 N ATOM 0 H ARG A 23 -8.813 0.202 1.061 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.152 -1.806 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.203 0.023 1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.139 -1.195 0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.587 -2.411 2.586 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.197 -2.808 1.596 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.087 -2.149 3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.195 -0.591 2.704 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.471 -1.213 4.462 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.260 0.222 4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.462 1.257 5.576 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.724 0.119 6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.415 1.199 6.773 1.00 0.00 H new ATOM 320 N GLN A 24 -10.457 1.468 -0.816 1.00 0.00 N ATOM 321 CA GLN A 24 -10.908 2.556 -1.675 1.00 0.00 C ATOM 322 C GLN A 24 -9.753 3.109 -2.504 1.00 0.00 C ATOM 323 O GLN A 24 -8.666 3.359 -1.982 1.00 0.00 O ATOM 324 CB GLN A 24 -11.529 3.674 -0.835 1.00 0.00 C ATOM 325 CG GLN A 24 -12.400 3.167 0.303 1.00 0.00 C ATOM 326 CD GLN A 24 -13.853 3.009 -0.100 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.733 3.690 0.428 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.113 2.109 -1.041 1.00 0.00 N ATOM 0 H GLN A 24 -9.931 1.768 0.005 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.663 2.160 -2.354 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.732 4.293 -0.423 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.128 4.314 -1.483 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.016 2.207 0.649 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.333 3.859 1.143 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.353 1.566 -1.452 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.073 1.960 -1.353 1.00 0.00 H new ATOM 337 N ARG A 25 -9.995 3.298 -3.797 1.00 0.00 N ATOM 338 CA ARG A 25 -8.975 3.819 -4.698 1.00 0.00 C ATOM 339 C ARG A 25 -8.398 5.128 -4.166 1.00 0.00 C ATOM 340 O ARG A 25 -7.211 5.408 -4.332 1.00 0.00 O ATOM 341 CB ARG A 25 -9.560 4.038 -6.094 1.00 0.00 C ATOM 342 CG ARG A 25 -8.508 4.273 -7.166 1.00 0.00 C ATOM 343 CD ARG A 25 -9.140 4.445 -8.538 1.00 0.00 C ATOM 344 NE ARG A 25 -9.837 5.723 -8.663 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.095 5.914 -8.282 1.00 0.00 C ATOM 346 NH1 ARG A 25 -11.790 4.917 -7.753 1.00 0.00 N ATOM 347 NH2 ARG A 25 -11.660 7.106 -8.428 1.00 0.00 N ATOM 0 H ARG A 25 -10.890 3.098 -4.244 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.171 3.085 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.158 3.169 -6.368 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.235 4.893 -6.066 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.926 5.161 -6.918 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.814 3.433 -7.187 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.368 4.377 -9.304 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.841 3.630 -8.719 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.330 6.512 -9.065 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.359 4.000 -7.637 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.756 5.067 -7.461 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.128 7.876 -8.833 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.626 7.252 -8.135 1.00 0.00 H new ATOM 361 N SER A 26 -9.246 5.926 -3.526 1.00 0.00 N ATOM 362 CA SER A 26 -8.822 7.207 -2.973 1.00 0.00 C ATOM 363 C SER A 26 -7.866 7.004 -1.802 1.00 0.00 C ATOM 364 O SER A 26 -7.123 7.911 -1.428 1.00 0.00 O ATOM 365 CB SER A 26 -10.037 8.019 -2.520 1.00 0.00 C ATOM 366 OG SER A 26 -9.705 9.386 -2.355 1.00 0.00 O ATOM 0 H SER A 26 -10.231 5.708 -3.377 1.00 0.00 H new ATOM 0 HA SER A 26 -8.298 7.756 -3.755 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.837 7.922 -3.254 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.416 7.618 -1.580 1.00 0.00 H new ATOM 0 HG SER A 26 -10.499 9.883 -2.067 1.00 0.00 H new ATOM 372 N ALA A 27 -7.892 5.806 -1.226 1.00 0.00 N ATOM 373 CA ALA A 27 -7.027 5.482 -0.099 1.00 0.00 C ATOM 374 C ALA A 27 -5.637 5.073 -0.573 1.00 0.00 C ATOM 375 O ALA A 27 -4.633 5.388 0.068 1.00 0.00 O ATOM 376 CB ALA A 27 -7.647 4.374 0.740 1.00 0.00 C ATOM 0 H ALA A 27 -8.503 5.044 -1.522 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.924 6.376 0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.990 4.142 1.579 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.616 4.702 1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.780 3.483 0.126 1.00 0.00 H new ATOM 382 N LEU A 28 -5.584 4.370 -1.699 1.00 0.00 N ATOM 383 CA LEU A 28 -4.315 3.918 -2.260 1.00 0.00 C ATOM 384 C LEU A 28 -3.686 5.002 -3.129 1.00 0.00 C ATOM 385 O LEU A 28 -2.499 5.298 -3.007 1.00 0.00 O ATOM 386 CB LEU A 28 -4.524 2.645 -3.083 1.00 0.00 C ATOM 387 CG LEU A 28 -3.480 2.367 -4.164 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.353 1.509 -3.611 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.124 1.693 -5.367 1.00 0.00 C ATOM 0 H LEU A 28 -6.405 4.101 -2.242 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.637 3.703 -1.434 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.547 1.795 -2.401 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.504 2.700 -3.558 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.059 3.319 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.620 1.322 -4.395 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.873 2.029 -2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.757 0.560 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.366 1.503 -6.127 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.573 0.749 -5.058 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.895 2.344 -5.779 1.00 0.00 H new ATOM 401 N ASN A 29 -4.493 5.592 -4.006 1.00 0.00 N ATOM 402 CA ASN A 29 -4.015 6.645 -4.895 1.00 0.00 C ATOM 403 C ASN A 29 -3.298 7.737 -4.108 1.00 0.00 C ATOM 404 O ASN A 29 -2.420 8.421 -4.634 1.00 0.00 O ATOM 405 CB ASN A 29 -5.183 7.248 -5.678 1.00 0.00 C ATOM 406 CG ASN A 29 -5.433 6.526 -6.989 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.611 5.727 -7.437 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.573 6.807 -7.610 1.00 0.00 N ATOM 0 H ASN A 29 -5.479 5.359 -4.120 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.307 6.202 -5.595 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.085 7.210 -5.067 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.978 8.300 -5.879 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.796 6.353 -8.496 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.225 7.476 -7.201 1.00 0.00 H new ATOM 415 N SER A 30 -3.679 7.896 -2.844 1.00 0.00 N ATOM 416 CA SER A 30 -3.075 8.908 -1.985 1.00 0.00 C ATOM 417 C SER A 30 -1.857 8.346 -1.258 1.00 0.00 C ATOM 418 O SER A 30 -0.856 9.039 -1.074 1.00 0.00 O ATOM 419 CB SER A 30 -4.098 9.420 -0.969 1.00 0.00 C ATOM 420 OG SER A 30 -3.576 10.507 -0.224 1.00 0.00 O ATOM 0 H SER A 30 -4.403 7.337 -2.392 1.00 0.00 H new ATOM 0 HA SER A 30 -2.751 9.737 -2.614 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.005 9.732 -1.487 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.379 8.613 -0.293 1.00 0.00 H new ATOM 0 HG SER A 30 -4.249 10.817 0.417 1.00 0.00 H new ATOM 426 N HIS A 31 -1.950 7.085 -0.848 1.00 0.00 N ATOM 427 CA HIS A 31 -0.855 6.429 -0.141 1.00 0.00 C ATOM 428 C HIS A 31 0.391 6.355 -1.019 1.00 0.00 C ATOM 429 O HIS A 31 1.513 6.502 -0.534 1.00 0.00 O ATOM 430 CB HIS A 31 -1.271 5.023 0.293 1.00 0.00 C ATOM 431 CG HIS A 31 -0.116 4.142 0.656 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.435 4.106 1.920 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.593 3.260 -0.087 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.434 3.240 1.938 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.550 2.713 0.732 1.00 0.00 N ATOM 0 H HIS A 31 -2.771 6.497 -0.993 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.620 7.020 0.744 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.942 5.099 1.149 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.835 4.555 -0.514 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.121 4.661 2.716 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.435 3.029 -1.130 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.050 3.004 2.793 1.00 0.00 H new ATOM 443 N ARG A 32 0.186 6.126 -2.312 1.00 0.00 N ATOM 444 CA ARG A 32 1.292 6.031 -3.256 1.00 0.00 C ATOM 445 C ARG A 32 2.082 7.336 -3.301 1.00 0.00 C ATOM 446 O ARG A 32 3.274 7.341 -3.609 1.00 0.00 O ATOM 447 CB ARG A 32 0.771 5.689 -4.653 1.00 0.00 C ATOM 448 CG ARG A 32 0.042 4.358 -4.722 1.00 0.00 C ATOM 449 CD ARG A 32 0.017 3.809 -6.140 1.00 0.00 C ATOM 450 NE ARG A 32 1.346 3.416 -6.599 1.00 0.00 N ATOM 451 CZ ARG A 32 1.664 3.253 -7.878 1.00 0.00 C ATOM 452 NH1 ARG A 32 0.752 3.447 -8.821 1.00 0.00 N ATOM 453 NH2 ARG A 32 2.896 2.894 -8.217 1.00 0.00 N ATOM 0 H ARG A 32 -0.736 6.003 -2.730 1.00 0.00 H new ATOM 0 HA ARG A 32 1.957 5.235 -2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.098 6.480 -4.984 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.609 5.671 -5.350 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.529 3.641 -4.062 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.979 4.482 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.651 2.948 -6.184 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.391 4.563 -6.813 1.00 0.00 H new ATOM 0 HE ARG A 32 2.070 3.258 -5.899 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.196 3.722 -8.565 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.999 3.321 -9.803 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.600 2.743 -7.495 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.139 2.769 -9.200 1.00 0.00 H new ATOM 467 N MET A 33 1.410 8.440 -2.993 1.00 0.00 N ATOM 468 CA MET A 33 2.049 9.750 -2.997 1.00 0.00 C ATOM 469 C MET A 33 3.190 9.802 -1.987 1.00 0.00 C ATOM 470 O MET A 33 4.268 10.320 -2.280 1.00 0.00 O ATOM 471 CB MET A 33 1.025 10.842 -2.684 1.00 0.00 C ATOM 472 CG MET A 33 -0.172 10.841 -3.622 1.00 0.00 C ATOM 473 SD MET A 33 -1.001 12.440 -3.692 1.00 0.00 S ATOM 474 CE MET A 33 -2.299 12.097 -4.878 1.00 0.00 C ATOM 0 H MET A 33 0.423 8.453 -2.737 1.00 0.00 H new ATOM 0 HA MET A 33 2.460 9.922 -3.992 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.674 10.716 -1.660 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.516 11.814 -2.735 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.156 10.562 -4.623 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.883 10.082 -3.297 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.901 12.993 -5.029 1.00 0.00 H new ATOM 0 HE2 MET A 33 -1.855 11.795 -5.826 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.933 11.294 -4.502 1.00 0.00 H new ATOM 484 N ILE A 34 2.946 9.263 -0.797 1.00 0.00 N ATOM 485 CA ILE A 34 3.954 9.248 0.256 1.00 0.00 C ATOM 486 C ILE A 34 5.268 8.662 -0.250 1.00 0.00 C ATOM 487 O ILE A 34 6.342 8.988 0.257 1.00 0.00 O ATOM 488 CB ILE A 34 3.480 8.439 1.477 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.780 6.951 1.279 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.994 8.658 1.713 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.947 6.045 2.157 1.00 0.00 C ATOM 0 H ILE A 34 2.059 8.831 -0.538 1.00 0.00 H new ATOM 0 HA ILE A 34 4.113 10.284 0.557 1.00 0.00 H new ATOM 0 HB ILE A 34 4.023 8.786 2.356 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.608 6.690 0.235 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.836 6.771 1.483 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.674 8.079 2.580 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.806 9.716 1.894 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.435 8.335 0.835 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.213 5.006 1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.137 6.279 3.205 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.890 6.196 1.937 1.00 0.00 H new ATOM 503 N HIS A 35 5.176 7.795 -1.254 1.00 0.00 N ATOM 504 CA HIS A 35 6.358 7.165 -1.831 1.00 0.00 C ATOM 505 C HIS A 35 6.972 8.048 -2.913 1.00 0.00 C ATOM 506 O HIS A 35 7.315 7.574 -3.996 1.00 0.00 O ATOM 507 CB HIS A 35 5.999 5.798 -2.415 1.00 0.00 C ATOM 508 CG HIS A 35 5.453 4.839 -1.402 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.056 4.604 -0.185 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.350 4.054 -1.431 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.350 3.715 0.490 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.309 3.366 -0.244 1.00 0.00 N ATOM 0 H HIS A 35 4.295 7.513 -1.684 1.00 0.00 H new ATOM 0 HA HIS A 35 7.092 7.031 -1.037 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.264 5.933 -3.209 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.887 5.363 -2.873 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.914 5.048 0.143 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.636 3.983 -2.238 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.584 3.338 1.475 1.00 0.00 H new ATOM 520 N THR A 36 7.107 9.336 -2.612 1.00 0.00 N ATOM 521 CA THR A 36 7.677 10.286 -3.559 1.00 0.00 C ATOM 522 C THR A 36 8.700 11.191 -2.882 1.00 0.00 C ATOM 523 O THR A 36 8.354 12.005 -2.027 1.00 0.00 O ATOM 524 CB THR A 36 6.585 11.159 -4.205 1.00 0.00 C ATOM 525 OG1 THR A 36 6.012 12.032 -3.225 1.00 0.00 O ATOM 526 CG2 THR A 36 5.495 10.295 -4.821 1.00 0.00 C ATOM 0 H THR A 36 6.829 9.745 -1.720 1.00 0.00 H new ATOM 0 HA THR A 36 8.171 9.701 -4.335 1.00 0.00 H new ATOM 0 HB THR A 36 7.046 11.753 -4.995 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.272 11.575 -2.772 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.735 10.934 -5.271 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.929 9.653 -5.587 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.038 9.678 -4.047 1.00 0.00 H new ATOM 534 N GLY A 37 9.963 11.042 -3.270 1.00 0.00 N ATOM 535 CA GLY A 37 11.018 11.853 -2.690 1.00 0.00 C ATOM 536 C GLY A 37 11.916 11.059 -1.763 1.00 0.00 C ATOM 537 O GLY A 37 12.802 10.336 -2.217 1.00 0.00 O ATOM 0 H GLY A 37 10.274 10.374 -3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.619 12.287 -3.489 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.574 12.682 -2.139 1.00 0.00 H new ATOM 541 N GLU A 38 11.689 11.196 -0.460 1.00 0.00 N ATOM 542 CA GLU A 38 12.488 10.487 0.533 1.00 0.00 C ATOM 543 C GLU A 38 11.876 9.125 0.851 1.00 0.00 C ATOM 544 O GLU A 38 10.697 9.025 1.189 1.00 0.00 O ATOM 545 CB GLU A 38 12.605 11.317 1.813 1.00 0.00 C ATOM 546 CG GLU A 38 13.245 10.566 2.968 1.00 0.00 C ATOM 547 CD GLU A 38 14.616 10.020 2.621 1.00 0.00 C ATOM 548 OE1 GLU A 38 15.367 10.715 1.905 1.00 0.00 O ATOM 549 OE2 GLU A 38 14.939 8.898 3.065 1.00 0.00 O ATOM 0 H GLU A 38 10.959 11.791 -0.068 1.00 0.00 H new ATOM 0 HA GLU A 38 13.484 10.331 0.117 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.191 12.212 1.603 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.611 11.649 2.113 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.330 11.232 3.827 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.595 9.743 3.266 1.00 0.00 H new ATOM 556 N LYS A 39 12.687 8.079 0.739 1.00 0.00 N ATOM 557 CA LYS A 39 12.229 6.722 1.015 1.00 0.00 C ATOM 558 C LYS A 39 12.849 6.190 2.303 1.00 0.00 C ATOM 559 O LYS A 39 14.044 5.902 2.372 1.00 0.00 O ATOM 560 CB LYS A 39 12.579 5.797 -0.153 1.00 0.00 C ATOM 561 CG LYS A 39 14.005 5.959 -0.651 1.00 0.00 C ATOM 562 CD LYS A 39 14.326 4.964 -1.754 1.00 0.00 C ATOM 563 CE LYS A 39 14.510 3.559 -1.201 1.00 0.00 C ATOM 564 NZ LYS A 39 15.749 3.443 -0.383 1.00 0.00 N ATOM 0 H LYS A 39 13.666 8.145 0.459 1.00 0.00 H new ATOM 0 HA LYS A 39 11.146 6.748 1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.426 4.763 0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.891 5.989 -0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.149 6.974 -1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.699 5.821 0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.522 4.964 -2.491 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.233 5.274 -2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.646 3.292 -0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.551 2.847 -2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.986 2.439 -0.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.533 3.923 -0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.595 3.886 0.545 1.00 0.00 H new ATOM 578 N PRO A 40 12.019 6.054 3.348 1.00 0.00 N ATOM 579 CA PRO A 40 12.464 5.553 4.652 1.00 0.00 C ATOM 580 C PRO A 40 12.817 4.070 4.614 1.00 0.00 C ATOM 581 O PRO A 40 12.017 3.243 4.176 1.00 0.00 O ATOM 582 CB PRO A 40 11.251 5.791 5.555 1.00 0.00 C ATOM 583 CG PRO A 40 10.084 5.794 4.629 1.00 0.00 C ATOM 584 CD PRO A 40 10.582 6.377 3.336 1.00 0.00 C ATOM 0 HA PRO A 40 13.371 6.052 4.993 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.158 5.008 6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.335 6.737 6.089 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.702 4.784 4.480 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.265 6.388 5.035 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.078 5.936 2.476 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.412 7.453 3.288 1.00 0.00 H new ATOM 592 N SER A 41 14.019 3.741 5.075 1.00 0.00 N ATOM 593 CA SER A 41 14.480 2.358 5.090 1.00 0.00 C ATOM 594 C SER A 41 13.771 1.561 6.182 1.00 0.00 C ATOM 595 O SER A 41 13.748 1.964 7.344 1.00 0.00 O ATOM 596 CB SER A 41 15.994 2.304 5.306 1.00 0.00 C ATOM 597 OG SER A 41 16.375 3.065 6.439 1.00 0.00 O ATOM 0 H SER A 41 14.692 4.414 5.443 1.00 0.00 H new ATOM 0 HA SER A 41 14.242 1.912 4.125 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.309 1.269 5.437 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.505 2.683 4.421 1.00 0.00 H new ATOM 0 HG SER A 41 15.715 2.941 7.153 1.00 0.00 H new ATOM 603 N GLY A 42 13.192 0.427 5.798 1.00 0.00 N ATOM 604 CA GLY A 42 12.490 -0.408 6.754 1.00 0.00 C ATOM 605 C GLY A 42 13.430 -1.084 7.733 1.00 0.00 C ATOM 606 O GLY A 42 14.618 -0.769 7.805 1.00 0.00 O ATOM 0 H GLY A 42 13.197 0.072 4.842 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.772 0.200 7.305 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.920 -1.167 6.219 1.00 0.00 H new ATOM 610 N PRO A 43 12.895 -2.038 8.510 1.00 0.00 N ATOM 611 CA PRO A 43 13.677 -2.779 9.504 1.00 0.00 C ATOM 612 C PRO A 43 14.681 -3.730 8.861 1.00 0.00 C ATOM 613 O PRO A 43 14.311 -4.592 8.065 1.00 0.00 O ATOM 614 CB PRO A 43 12.614 -3.566 10.275 1.00 0.00 C ATOM 615 CG PRO A 43 11.482 -3.713 9.318 1.00 0.00 C ATOM 616 CD PRO A 43 11.486 -2.466 8.477 1.00 0.00 C ATOM 0 HA PRO A 43 14.275 -2.116 10.129 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.993 -4.538 10.592 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.305 -3.036 11.176 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.607 -4.601 8.699 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.536 -3.824 9.847 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.150 -2.666 7.459 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.824 -1.703 8.887 1.00 0.00 H new ATOM 624 N SER A 44 15.952 -3.566 9.212 1.00 0.00 N ATOM 625 CA SER A 44 17.011 -4.407 8.666 1.00 0.00 C ATOM 626 C SER A 44 17.060 -5.752 9.384 1.00 0.00 C ATOM 627 O SER A 44 17.006 -5.815 10.612 1.00 0.00 O ATOM 628 CB SER A 44 18.364 -3.703 8.785 1.00 0.00 C ATOM 629 OG SER A 44 18.586 -2.837 7.685 1.00 0.00 O ATOM 0 H SER A 44 16.274 -2.858 9.872 1.00 0.00 H new ATOM 0 HA SER A 44 16.794 -4.584 7.613 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.401 -3.133 9.714 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.161 -4.445 8.834 1.00 0.00 H new ATOM 0 HG SER A 44 19.456 -2.398 7.785 1.00 0.00 H new ATOM 635 N SER A 45 17.162 -6.827 8.609 1.00 0.00 N ATOM 636 CA SER A 45 17.215 -8.172 9.169 1.00 0.00 C ATOM 637 C SER A 45 15.986 -8.451 10.028 1.00 0.00 C ATOM 638 O SER A 45 16.087 -9.037 11.105 1.00 0.00 O ATOM 639 CB SER A 45 18.485 -8.350 10.003 1.00 0.00 C ATOM 640 OG SER A 45 18.837 -9.719 10.110 1.00 0.00 O ATOM 0 H SER A 45 17.210 -6.792 7.591 1.00 0.00 H new ATOM 0 HA SER A 45 17.229 -8.883 8.343 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.305 -7.795 9.546 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.332 -7.932 10.998 1.00 0.00 H new ATOM 0 HG SER A 45 19.653 -9.806 10.646 1.00 0.00 H new ATOM 646 N GLY A 46 14.823 -8.028 9.542 1.00 0.00 N ATOM 647 CA GLY A 46 13.590 -8.240 10.276 1.00 0.00 C ATOM 648 C GLY A 46 12.781 -9.399 9.728 1.00 0.00 C ATOM 649 O GLY A 46 11.574 -9.252 9.542 1.00 0.00 O ATOM 0 H GLY A 46 14.713 -7.542 8.652 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.822 -8.427 11.324 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.988 -7.332 10.240 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 181 3.149 1.867 -0.015 1.00 0.00 ZN