USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 CYS SG : rot 46:sc= -2.22 USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -3.14! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.29! C(o=-24!,f=-27!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.45! C(o=-28!,f=-24!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -57:sc= 1.68 USER MOD Single : A 17 HIS : no HD1:sc= -1.05 X(o=-1,f=-1.3) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= 0.106 (180deg=-0.344) USER MOD Single : A 23 THR OG1 : rot 82:sc= 0.0149 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.240 11.271 -2.598 1.00 0.00 N ATOM 45 CA PHE A 3 -8.880 10.756 -2.720 1.00 0.00 C ATOM 46 C PHE A 3 -8.832 9.272 -2.359 1.00 0.00 C ATOM 47 O PHE A 3 -8.942 8.904 -1.188 1.00 0.00 O ATOM 48 CB PHE A 3 -7.922 11.554 -1.828 1.00 0.00 C ATOM 49 CG PHE A 3 -6.522 11.640 -2.372 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.583 10.674 -2.053 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.145 12.684 -3.201 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.295 10.741 -2.547 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.859 12.760 -3.701 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.932 11.787 -3.373 1.00 0.00 C ATOM 0 HA PHE A 3 -8.563 10.868 -3.757 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.315 12.562 -1.698 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.891 11.094 -0.840 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.862 9.855 -1.407 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.864 13.447 -3.459 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.575 9.979 -2.289 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.578 13.578 -4.347 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.926 11.845 -3.762 1.00 0.00 H new ATOM 64 N ALA A 4 -8.674 8.426 -3.378 1.00 0.00 N ATOM 65 CA ALA A 4 -8.617 6.985 -3.184 1.00 0.00 C ATOM 66 C ALA A 4 -7.249 6.424 -3.567 1.00 0.00 C ATOM 67 O ALA A 4 -6.590 6.933 -4.476 1.00 0.00 O ATOM 68 CB ALA A 4 -9.715 6.299 -3.985 1.00 0.00 C ATOM 0 H ALA A 4 -8.583 8.721 -4.350 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.774 6.784 -2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.660 5.222 -3.830 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.688 6.664 -3.655 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.585 6.520 -5.044 1.00 0.00 H new ATOM 74 N CYS A 5 -6.827 5.373 -2.861 1.00 0.00 N ATOM 75 CA CYS A 5 -5.536 4.738 -3.116 1.00 0.00 C ATOM 76 C CYS A 5 -5.504 4.084 -4.495 1.00 0.00 C ATOM 77 O CYS A 5 -6.540 3.674 -5.021 1.00 0.00 O ATOM 78 CB CYS A 5 -5.239 3.681 -2.048 1.00 0.00 C ATOM 79 SG CYS A 5 -5.524 4.229 -0.351 1.00 0.00 S ATOM 0 H CYS A 5 -7.363 4.944 -2.107 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.774 5.517 -3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.857 2.804 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.200 3.367 -2.145 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.669 4.840 -0.279 1.00 0.00 H new ATOM 85 N PRO A 6 -4.304 3.961 -5.093 1.00 0.00 N ATOM 86 CA PRO A 6 -4.140 3.332 -6.408 1.00 0.00 C ATOM 87 C PRO A 6 -4.434 1.829 -6.375 1.00 0.00 C ATOM 88 O PRO A 6 -4.602 1.201 -7.422 1.00 0.00 O ATOM 89 CB PRO A 6 -2.668 3.586 -6.747 1.00 0.00 C ATOM 90 CG PRO A 6 -1.997 3.771 -5.431 1.00 0.00 C ATOM 91 CD PRO A 6 -3.015 4.408 -4.528 1.00 0.00 C ATOM 0 HA PRO A 6 -4.834 3.740 -7.143 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.239 2.747 -7.295 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.554 4.469 -7.376 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.662 2.816 -5.027 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.114 4.403 -5.529 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.895 4.082 -3.495 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.930 5.495 -4.531 1.00 0.00 H new ATOM 99 N GLU A 7 -4.493 1.255 -5.165 1.00 0.00 N ATOM 100 CA GLU A 7 -4.762 -0.168 -4.997 1.00 0.00 C ATOM 101 C GLU A 7 -6.219 -0.419 -4.596 1.00 0.00 C ATOM 102 O GLU A 7 -6.905 -1.222 -5.229 1.00 0.00 O ATOM 103 CB GLU A 7 -3.820 -0.761 -3.946 1.00 0.00 C ATOM 104 CG GLU A 7 -2.433 -1.089 -4.482 1.00 0.00 C ATOM 105 CD GLU A 7 -1.611 0.153 -4.773 1.00 0.00 C ATOM 106 OE1 GLU A 7 -1.168 0.814 -3.810 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.410 0.465 -5.966 1.00 0.00 O ATOM 0 H GLU A 7 -4.357 1.761 -4.290 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.588 -0.657 -5.956 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.723 -0.057 -3.119 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.267 -1.669 -3.541 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.905 -1.708 -3.757 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.530 -1.678 -5.394 1.00 0.00 H new ATOM 114 N CYS A 8 -6.686 0.260 -3.539 1.00 0.00 N ATOM 115 CA CYS A 8 -8.061 0.082 -3.070 1.00 0.00 C ATOM 116 C CYS A 8 -8.963 1.248 -3.436 1.00 0.00 C ATOM 117 O CYS A 8 -8.509 2.343 -3.771 1.00 0.00 O ATOM 118 CB CYS A 8 -8.117 -0.144 -1.557 1.00 0.00 C ATOM 119 SG CYS A 8 -7.642 1.285 -0.551 1.00 0.00 S ATOM 0 H CYS A 8 -6.137 0.929 -3.000 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.431 -0.806 -3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.131 -0.439 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.464 -0.980 -1.305 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.729 0.977 0.709 1.00 0.00 H new ATOM 125 N PRO A 9 -10.274 0.993 -3.363 1.00 0.00 N ATOM 126 CA PRO A 9 -11.314 1.972 -3.671 1.00 0.00 C ATOM 127 C PRO A 9 -11.673 2.875 -2.482 1.00 0.00 C ATOM 128 O PRO A 9 -12.534 3.749 -2.604 1.00 0.00 O ATOM 129 CB PRO A 9 -12.497 1.078 -4.038 1.00 0.00 C ATOM 130 CG PRO A 9 -12.324 -0.146 -3.197 1.00 0.00 C ATOM 131 CD PRO A 9 -10.840 -0.306 -2.965 1.00 0.00 C ATOM 0 HA PRO A 9 -11.004 2.669 -4.449 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.446 1.571 -3.828 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.493 0.832 -5.100 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.855 -0.044 -2.251 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.734 -1.022 -3.699 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.622 -0.533 -1.922 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.428 -1.120 -3.562 1.00 0.00 H new ATOM 139 N LYS A 10 -11.019 2.655 -1.334 1.00 0.00 N ATOM 140 CA LYS A 10 -11.280 3.441 -0.130 1.00 0.00 C ATOM 141 C LYS A 10 -11.093 4.934 -0.383 1.00 0.00 C ATOM 142 O LYS A 10 -10.050 5.367 -0.873 1.00 0.00 O ATOM 143 CB LYS A 10 -10.359 2.996 1.011 1.00 0.00 C ATOM 144 CG LYS A 10 -10.990 1.974 1.946 1.00 0.00 C ATOM 145 CD LYS A 10 -11.858 2.643 3.002 1.00 0.00 C ATOM 146 CE LYS A 10 -13.338 2.389 2.755 1.00 0.00 C ATOM 147 NZ LYS A 10 -13.784 1.085 3.321 1.00 0.00 N ATOM 0 H LYS A 10 -10.304 1.936 -1.218 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.319 3.268 0.152 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.448 2.573 0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.064 3.871 1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.594 1.275 1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.207 1.393 2.433 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.584 2.270 3.989 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.668 3.716 3.003 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.923 3.195 3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.534 2.405 1.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.798 0.952 3.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.245 0.313 2.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.621 1.079 4.348 1.00 0.00 H new ATOM 161 N ARG A 11 -12.113 5.711 -0.028 1.00 0.00 N ATOM 162 CA ARG A 11 -12.075 7.162 -0.193 1.00 0.00 C ATOM 163 C ARG A 11 -11.721 7.836 1.131 1.00 0.00 C ATOM 164 O ARG A 11 -12.443 7.700 2.121 1.00 0.00 O ATOM 165 CB ARG A 11 -13.417 7.689 -0.717 1.00 0.00 C ATOM 166 CG ARG A 11 -14.630 7.180 0.051 1.00 0.00 C ATOM 167 CD ARG A 11 -15.846 8.067 -0.172 1.00 0.00 C ATOM 168 NE ARG A 11 -16.684 8.164 1.023 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.741 8.973 1.131 1.00 0.00 C ATOM 170 NH1 ARG A 11 -18.095 9.762 0.119 1.00 0.00 N ATOM 171 NH2 ARG A 11 -18.449 8.992 2.255 1.00 0.00 N ATOM 0 H ARG A 11 -12.980 5.358 0.378 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.306 7.402 -0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.407 8.778 -0.678 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.521 7.408 -1.765 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.859 6.162 -0.263 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.398 7.141 1.115 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.518 9.064 -0.466 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.437 7.670 -0.997 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.446 7.578 1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.557 9.752 -0.748 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.904 10.377 0.210 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.185 8.389 3.034 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -19.257 9.609 2.339 1.00 0.00 H new ATOM 185 N PHE A 12 -10.602 8.555 1.141 1.00 0.00 N ATOM 186 CA PHE A 12 -10.142 9.246 2.345 1.00 0.00 C ATOM 187 C PHE A 12 -10.518 10.729 2.294 1.00 0.00 C ATOM 188 O PHE A 12 -11.168 11.182 1.349 1.00 0.00 O ATOM 189 CB PHE A 12 -8.622 9.109 2.510 1.00 0.00 C ATOM 190 CG PHE A 12 -8.104 7.689 2.549 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.346 6.803 1.507 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.351 7.248 3.628 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.852 5.511 1.544 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.852 5.959 3.668 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.103 5.088 2.625 1.00 0.00 C ATOM 0 H PHE A 12 -9.996 8.675 0.329 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.633 8.781 3.200 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.135 9.634 1.688 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.326 9.612 3.430 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.928 7.127 0.657 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.152 7.921 4.449 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.052 4.833 0.727 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.266 5.633 4.515 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.715 4.080 2.655 1.00 0.00 H new ATOM 205 N MET A 13 -10.102 11.479 3.315 1.00 0.00 N ATOM 206 CA MET A 13 -10.391 12.910 3.389 1.00 0.00 C ATOM 207 C MET A 13 -9.261 13.744 2.779 1.00 0.00 C ATOM 208 O MET A 13 -9.516 14.775 2.154 1.00 0.00 O ATOM 209 CB MET A 13 -10.618 13.329 4.846 1.00 0.00 C ATOM 210 CG MET A 13 -11.427 14.607 4.995 1.00 0.00 C ATOM 211 SD MET A 13 -12.992 14.345 5.851 1.00 0.00 S ATOM 212 CE MET A 13 -14.157 14.902 4.608 1.00 0.00 C ATOM 0 H MET A 13 -9.563 11.118 4.102 1.00 0.00 H new ATOM 0 HA MET A 13 -11.297 13.095 2.812 1.00 0.00 H new ATOM 0 HB2 MET A 13 -11.129 12.522 5.371 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.651 13.463 5.331 1.00 0.00 H new ATOM 0 HG2 MET A 13 -10.838 15.343 5.541 1.00 0.00 H new ATOM 0 HG3 MET A 13 -11.623 15.025 4.008 1.00 0.00 H new ATOM 0 HE1 MET A 13 -15.173 14.801 4.990 1.00 0.00 H new ATOM 0 HE2 MET A 13 -13.961 15.947 4.368 1.00 0.00 H new ATOM 0 HE3 MET A 13 -14.046 14.297 3.708 1.00 0.00 H new ATOM 222 N ARG A 14 -8.015 13.300 2.969 1.00 0.00 N ATOM 223 CA ARG A 14 -6.852 14.015 2.440 1.00 0.00 C ATOM 224 C ARG A 14 -5.926 13.077 1.669 1.00 0.00 C ATOM 225 O ARG A 14 -6.078 11.858 1.728 1.00 0.00 O ATOM 226 CB ARG A 14 -6.074 14.680 3.581 1.00 0.00 C ATOM 227 CG ARG A 14 -6.903 15.649 4.407 1.00 0.00 C ATOM 228 CD ARG A 14 -6.150 16.113 5.645 1.00 0.00 C ATOM 229 NE ARG A 14 -5.299 17.272 5.372 1.00 0.00 N ATOM 230 CZ ARG A 14 -4.736 18.027 6.320 1.00 0.00 C ATOM 231 NH1 ARG A 14 -4.927 17.751 7.608 1.00 0.00 N ATOM 232 NH2 ARG A 14 -3.977 19.063 5.978 1.00 0.00 N ATOM 0 H ARG A 14 -7.787 12.450 3.485 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.217 14.779 1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.677 13.905 4.237 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.219 15.212 3.163 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.170 16.512 3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.835 15.169 4.705 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.864 16.365 6.429 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.537 15.295 6.023 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.125 17.519 4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.507 16.957 7.879 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.493 18.333 8.324 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.825 19.281 4.993 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.547 19.640 6.700 1.00 0.00 H new ATOM 246 N SER A 15 -4.963 13.659 0.953 1.00 0.00 N ATOM 247 CA SER A 15 -4.001 12.881 0.170 1.00 0.00 C ATOM 248 C SER A 15 -3.038 12.126 1.084 1.00 0.00 C ATOM 249 O SER A 15 -2.787 10.937 0.882 1.00 0.00 O ATOM 250 CB SER A 15 -3.215 13.797 -0.773 1.00 0.00 C ATOM 251 OG SER A 15 -4.082 14.627 -1.526 1.00 0.00 O ATOM 0 H SER A 15 -4.828 14.669 0.899 1.00 0.00 H new ATOM 0 HA SER A 15 -4.558 12.155 -0.422 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.528 14.415 -0.194 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.609 13.193 -1.448 1.00 0.00 H new ATOM 0 HG SER A 15 -4.717 14.071 -2.023 1.00 0.00 H new ATOM 257 N ASP A 16 -2.508 12.824 2.092 1.00 0.00 N ATOM 258 CA ASP A 16 -1.576 12.217 3.044 1.00 0.00 C ATOM 259 C ASP A 16 -2.240 11.073 3.810 1.00 0.00 C ATOM 260 O ASP A 16 -1.573 10.107 4.188 1.00 0.00 O ATOM 261 CB ASP A 16 -1.037 13.265 4.023 1.00 0.00 C ATOM 262 CG ASP A 16 -2.138 14.030 4.738 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.729 14.943 4.121 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.409 13.717 5.916 1.00 0.00 O ATOM 0 H ASP A 16 -2.708 13.808 2.269 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.740 11.810 2.475 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.405 12.773 4.762 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.405 13.969 3.482 1.00 0.00 H new ATOM 269 N HIS A 17 -3.558 11.179 4.022 1.00 0.00 N ATOM 270 CA HIS A 17 -4.313 10.140 4.723 1.00 0.00 C ATOM 271 C HIS A 17 -4.078 8.776 4.069 1.00 0.00 C ATOM 272 O HIS A 17 -4.105 7.743 4.741 1.00 0.00 O ATOM 273 CB HIS A 17 -5.810 10.470 4.721 1.00 0.00 C ATOM 274 CG HIS A 17 -6.193 11.540 5.699 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.502 11.819 6.034 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.433 12.402 6.417 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.530 12.805 6.913 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.288 13.176 7.163 1.00 0.00 N ATOM 0 H HIS A 17 -4.120 11.974 3.717 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.964 10.101 5.755 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.102 10.784 3.719 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.373 9.565 4.948 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.355 12.468 6.405 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.418 13.235 7.352 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.009 13.917 7.806 1.00 0.00 H new ATOM 287 N LEU A 18 -3.827 8.788 2.756 1.00 0.00 N ATOM 288 CA LEU A 18 -3.563 7.568 2.006 1.00 0.00 C ATOM 289 C LEU A 18 -2.079 7.280 1.981 1.00 0.00 C ATOM 290 O LEU A 18 -1.664 6.175 2.264 1.00 0.00 O ATOM 291 CB LEU A 18 -4.033 7.693 0.566 1.00 0.00 C ATOM 292 CG LEU A 18 -5.524 7.908 0.366 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.926 9.304 0.803 1.00 0.00 C ATOM 294 CD2 LEU A 18 -5.872 7.681 -1.088 1.00 0.00 C ATOM 0 H LEU A 18 -3.802 9.638 2.193 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.105 6.763 2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.501 8.524 0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.742 6.790 0.030 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.075 7.196 0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.997 9.438 0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.689 9.437 1.859 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.381 10.041 0.213 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.941 7.835 -1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.316 8.383 -1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.610 6.661 -1.370 1.00 0.00 H new ATOM 306 N SER A 19 -1.289 8.287 1.608 1.00 0.00 N ATOM 307 CA SER A 19 0.167 8.145 1.516 1.00 0.00 C ATOM 308 C SER A 19 0.734 7.268 2.639 1.00 0.00 C ATOM 309 O SER A 19 1.608 6.434 2.396 1.00 0.00 O ATOM 310 CB SER A 19 0.838 9.525 1.526 1.00 0.00 C ATOM 311 OG SER A 19 2.245 9.415 1.656 1.00 0.00 O ATOM 0 H SER A 19 -1.634 9.215 1.363 1.00 0.00 H new ATOM 0 HA SER A 19 0.386 7.645 0.572 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.597 10.055 0.605 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.440 10.119 2.349 1.00 0.00 H new ATOM 0 HG SER A 19 2.644 10.310 1.658 1.00 0.00 H new ATOM 317 N LYS A 20 0.225 7.446 3.857 1.00 0.00 N ATOM 318 CA LYS A 20 0.674 6.650 4.998 1.00 0.00 C ATOM 319 C LYS A 20 -0.038 5.295 5.029 1.00 0.00 C ATOM 320 O LYS A 20 0.537 4.295 5.459 1.00 0.00 O ATOM 321 CB LYS A 20 0.422 7.403 6.305 1.00 0.00 C ATOM 322 CG LYS A 20 1.531 8.381 6.667 1.00 0.00 C ATOM 323 CD LYS A 20 1.112 9.823 6.422 1.00 0.00 C ATOM 324 CE LYS A 20 0.292 10.372 7.580 1.00 0.00 C ATOM 325 NZ LYS A 20 -0.823 11.241 7.112 1.00 0.00 N ATOM 0 H LYS A 20 -0.496 8.132 4.079 1.00 0.00 H new ATOM 0 HA LYS A 20 1.745 6.476 4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.519 7.947 6.226 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.306 6.682 7.114 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.801 8.254 7.715 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.421 8.156 6.079 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.998 10.441 6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.530 9.882 5.503 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.113 9.544 8.162 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.941 10.942 8.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.565 11.276 7.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.464 12.201 6.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.220 10.853 6.232 1.00 0.00 H new ATOM 339 N HIS A 21 -1.292 5.273 4.564 1.00 0.00 N ATOM 340 CA HIS A 21 -2.091 4.048 4.529 1.00 0.00 C ATOM 341 C HIS A 21 -1.729 3.161 3.328 1.00 0.00 C ATOM 342 O HIS A 21 -1.813 1.947 3.420 1.00 0.00 O ATOM 343 CB HIS A 21 -3.592 4.403 4.513 1.00 0.00 C ATOM 344 CG HIS A 21 -4.470 3.414 3.796 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.515 2.736 4.387 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.456 3.017 2.501 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.089 1.967 3.449 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.485 2.102 2.284 1.00 0.00 N ATOM 0 H HIS A 21 -1.776 6.096 4.205 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.867 3.474 5.428 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.939 4.496 5.542 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.714 5.380 4.046 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.801 2.806 5.364 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.756 3.357 1.752 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.936 1.321 3.625 1.00 0.00 H new ATOM 356 N ILE A 22 -1.346 3.761 2.200 1.00 0.00 N ATOM 357 CA ILE A 22 -1.000 2.984 1.004 1.00 0.00 C ATOM 358 C ILE A 22 0.226 2.116 1.224 1.00 0.00 C ATOM 359 O ILE A 22 0.210 0.936 0.896 1.00 0.00 O ATOM 360 CB ILE A 22 -0.788 3.858 -0.259 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.143 5.196 0.087 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.107 4.080 -0.985 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.165 5.439 -0.634 1.00 0.00 C ATOM 0 H ILE A 22 -1.267 4.772 2.087 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.866 2.347 0.826 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.108 3.320 -0.920 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.838 5.999 -0.157 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.030 5.240 1.162 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.937 4.696 -1.868 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.522 3.119 -1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.808 4.585 -0.320 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.568 6.409 -0.341 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.876 4.656 -0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.995 5.428 -1.711 1.00 0.00 H new ATOM 375 N THR A 23 1.282 2.692 1.777 1.00 0.00 N ATOM 376 CA THR A 23 2.511 1.939 2.029 1.00 0.00 C ATOM 377 C THR A 23 2.246 0.668 2.851 1.00 0.00 C ATOM 378 O THR A 23 2.988 -0.306 2.738 1.00 0.00 O ATOM 379 CB THR A 23 3.546 2.827 2.732 1.00 0.00 C ATOM 380 OG1 THR A 23 3.801 3.995 1.970 1.00 0.00 O ATOM 381 CG2 THR A 23 4.874 2.137 2.966 1.00 0.00 C ATOM 0 H THR A 23 1.318 3.671 2.060 1.00 0.00 H new ATOM 0 HA THR A 23 2.908 1.626 1.064 1.00 0.00 H new ATOM 0 HB THR A 23 3.107 3.069 3.700 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.099 4.657 2.141 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.557 2.823 3.467 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.722 1.257 3.590 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.300 1.834 2.010 1.00 0.00 H new ATOM 389 N LEU A 24 1.184 0.678 3.661 1.00 0.00 N ATOM 390 CA LEU A 24 0.825 -0.485 4.480 1.00 0.00 C ATOM 391 C LEU A 24 -0.315 -1.278 3.836 1.00 0.00 C ATOM 392 O LEU A 24 -0.280 -2.508 3.808 1.00 0.00 O ATOM 393 CB LEU A 24 0.418 -0.047 5.890 1.00 0.00 C ATOM 394 CG LEU A 24 -0.700 0.992 5.926 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.059 0.331 6.112 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.449 2.023 7.014 1.00 0.00 C ATOM 0 H LEU A 24 0.558 1.476 3.768 1.00 0.00 H new ATOM 0 HA LEU A 24 1.703 -1.128 4.547 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.101 -0.925 6.453 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.292 0.359 6.398 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.706 1.507 4.965 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.836 1.096 6.134 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.247 -0.354 5.285 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.069 -0.223 7.051 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.260 2.752 7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.403 1.526 7.983 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.495 2.532 6.822 1.00 0.00 H new ATOM 408 N HIS A 25 -1.320 -0.566 3.318 1.00 0.00 N ATOM 409 CA HIS A 25 -2.465 -1.202 2.673 1.00 0.00 C ATOM 410 C HIS A 25 -2.034 -1.871 1.366 1.00 0.00 C ATOM 411 O HIS A 25 -2.598 -2.896 0.976 1.00 0.00 O ATOM 412 CB HIS A 25 -3.607 -0.185 2.451 1.00 0.00 C ATOM 413 CG HIS A 25 -4.017 0.020 1.024 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.845 1.094 0.207 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.724 -0.905 0.290 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.439 0.834 -1.015 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.956 -0.377 -0.916 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.361 0.453 3.334 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.852 -1.980 3.331 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.478 -0.513 3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.301 0.776 2.865 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.036 -1.882 0.628 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.473 1.488 -1.874 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.466 -0.848 -1.663 1.00 0.00 H new ATOM 425 N GLU A 26 -1.012 -1.310 0.711 1.00 0.00 N ATOM 426 CA GLU A 26 -0.493 -1.884 -0.523 1.00 0.00 C ATOM 427 C GLU A 26 0.584 -2.925 -0.206 1.00 0.00 C ATOM 428 O GLU A 26 0.855 -3.812 -1.017 1.00 0.00 O ATOM 429 CB GLU A 26 0.067 -0.789 -1.444 1.00 0.00 C ATOM 430 CG GLU A 26 1.516 -0.408 -1.163 1.00 0.00 C ATOM 431 CD GLU A 26 2.502 -1.147 -2.048 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.468 -0.941 -3.279 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.310 -1.933 -1.508 1.00 0.00 O ATOM 0 H GLU A 26 -0.533 -0.463 1.017 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.313 -2.376 -1.047 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.013 -1.125 -2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.555 0.101 -1.349 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.639 0.665 -1.308 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.746 -0.617 -0.118 1.00 0.00 H new