USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 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 68:sc= -2.45! USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -4.13! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -8.94! C(o=-28!,f=-31!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -12.6! C(o=-30!,f=-28!) USER MOD Single : A 10 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.144) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 66:sc= 1.97 USER MOD Single : A 17 HIS : no HE2:sc= -2.02 K(o=-2,f=-3.3!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -9.685 11.741 -1.878 1.00 0.00 N ATOM 45 CA PHE A 3 -8.636 10.964 -2.533 1.00 0.00 C ATOM 46 C PHE A 3 -9.088 9.520 -2.771 1.00 0.00 C ATOM 47 O PHE A 3 -10.240 9.168 -2.505 1.00 0.00 O ATOM 48 CB PHE A 3 -7.372 10.972 -1.668 1.00 0.00 C ATOM 49 CG PHE A 3 -6.107 11.290 -2.415 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.966 12.484 -3.100 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.051 10.392 -2.418 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.798 12.775 -3.777 1.00 0.00 C ATOM 53 CE2 PHE A 3 -3.882 10.674 -3.092 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.753 11.869 -3.773 1.00 0.00 C ATOM 0 HA PHE A 3 -8.424 11.421 -3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -7.499 11.701 -0.868 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.264 9.996 -1.196 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.778 13.196 -3.105 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.145 9.458 -1.884 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.701 13.710 -4.309 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.069 9.963 -3.088 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.838 12.095 -4.301 1.00 0.00 H new ATOM 64 N ALA A 4 -8.167 8.689 -3.262 1.00 0.00 N ATOM 65 CA ALA A 4 -8.453 7.283 -3.527 1.00 0.00 C ATOM 66 C ALA A 4 -7.168 6.500 -3.778 1.00 0.00 C ATOM 67 O ALA A 4 -6.427 6.790 -4.719 1.00 0.00 O ATOM 68 CB ALA A 4 -9.400 7.135 -4.708 1.00 0.00 C ATOM 0 H ALA A 4 -7.212 8.970 -3.484 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.938 6.871 -2.642 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.598 6.078 -4.886 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.337 7.648 -4.490 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.945 7.573 -5.596 1.00 0.00 H new ATOM 74 N CYS A 5 -6.914 5.506 -2.927 1.00 0.00 N ATOM 75 CA CYS A 5 -5.723 4.669 -3.043 1.00 0.00 C ATOM 76 C CYS A 5 -5.630 4.022 -4.424 1.00 0.00 C ATOM 77 O CYS A 5 -6.647 3.651 -5.014 1.00 0.00 O ATOM 78 CB CYS A 5 -5.745 3.576 -1.976 1.00 0.00 C ATOM 79 SG CYS A 5 -5.647 4.191 -0.279 1.00 0.00 S ATOM 0 H CYS A 5 -7.522 5.261 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.853 5.309 -2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.660 2.995 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.912 2.896 -2.152 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.740 4.830 0.015 1.00 0.00 H new ATOM 85 N PRO A 6 -4.403 3.863 -4.952 1.00 0.00 N ATOM 86 CA PRO A 6 -4.184 3.239 -6.262 1.00 0.00 C ATOM 87 C PRO A 6 -4.454 1.731 -6.243 1.00 0.00 C ATOM 88 O PRO A 6 -4.610 1.110 -7.296 1.00 0.00 O ATOM 89 CB PRO A 6 -2.707 3.517 -6.544 1.00 0.00 C ATOM 90 CG PRO A 6 -2.084 3.652 -5.197 1.00 0.00 C ATOM 91 CD PRO A 6 -3.134 4.262 -4.311 1.00 0.00 C ATOM 0 HA PRO A 6 -4.858 3.636 -7.021 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.252 2.705 -7.111 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.580 4.426 -7.132 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.768 2.681 -4.815 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.196 4.283 -5.240 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.065 3.886 -3.290 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.034 5.346 -4.259 1.00 0.00 H new ATOM 99 N GLU A 7 -4.504 1.147 -5.040 1.00 0.00 N ATOM 100 CA GLU A 7 -4.749 -0.283 -4.886 1.00 0.00 C ATOM 101 C GLU A 7 -6.195 -0.563 -4.470 1.00 0.00 C ATOM 102 O GLU A 7 -6.866 -1.396 -5.081 1.00 0.00 O ATOM 103 CB GLU A 7 -3.783 -0.876 -3.858 1.00 0.00 C ATOM 104 CG GLU A 7 -2.424 -1.237 -4.433 1.00 0.00 C ATOM 105 CD GLU A 7 -2.125 -2.722 -4.343 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.650 -3.487 -5.179 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.365 -3.120 -3.435 1.00 0.00 O ATOM 0 H GLU A 7 -4.377 1.648 -4.160 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.581 -0.756 -5.854 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.646 -0.161 -3.047 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.232 -1.769 -3.423 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.381 -0.925 -5.476 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.651 -0.682 -3.902 1.00 0.00 H new ATOM 114 N CYS A 8 -6.672 0.126 -3.426 1.00 0.00 N ATOM 115 CA CYS A 8 -8.040 -0.074 -2.945 1.00 0.00 C ATOM 116 C CYS A 8 -8.964 1.069 -3.329 1.00 0.00 C ATOM 117 O CYS A 8 -8.528 2.158 -3.708 1.00 0.00 O ATOM 118 CB CYS A 8 -8.082 -0.276 -1.427 1.00 0.00 C ATOM 119 SG CYS A 8 -7.674 1.189 -0.444 1.00 0.00 S ATOM 0 H CYS A 8 -6.136 0.819 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.397 -0.980 -3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.080 -0.614 -1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.389 -1.075 -1.163 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.744 0.896 0.821 1.00 0.00 H new ATOM 125 N PRO A 9 -10.270 0.803 -3.220 1.00 0.00 N ATOM 126 CA PRO A 9 -11.325 1.761 -3.535 1.00 0.00 C ATOM 127 C PRO A 9 -11.644 2.714 -2.372 1.00 0.00 C ATOM 128 O PRO A 9 -12.564 3.529 -2.468 1.00 0.00 O ATOM 129 CB PRO A 9 -12.517 0.849 -3.825 1.00 0.00 C ATOM 130 CG PRO A 9 -12.304 -0.347 -2.953 1.00 0.00 C ATOM 131 CD PRO A 9 -10.813 -0.488 -2.767 1.00 0.00 C ATOM 0 HA PRO A 9 -11.048 2.424 -4.355 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.460 1.345 -3.593 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.554 0.569 -4.878 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.803 -0.220 -1.993 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.723 -1.242 -3.414 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.558 -0.684 -1.725 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.415 -1.316 -3.354 1.00 0.00 H new ATOM 139 N LYS A 10 -10.888 2.602 -1.274 1.00 0.00 N ATOM 140 CA LYS A 10 -11.098 3.444 -0.101 1.00 0.00 C ATOM 141 C LYS A 10 -10.895 4.920 -0.425 1.00 0.00 C ATOM 142 O LYS A 10 -9.862 5.314 -0.974 1.00 0.00 O ATOM 143 CB LYS A 10 -10.151 3.040 1.032 1.00 0.00 C ATOM 144 CG LYS A 10 -10.568 1.773 1.763 1.00 0.00 C ATOM 145 CD LYS A 10 -11.456 2.081 2.960 1.00 0.00 C ATOM 146 CE LYS A 10 -12.920 1.799 2.659 1.00 0.00 C ATOM 147 NZ LYS A 10 -13.721 3.051 2.570 1.00 0.00 N ATOM 0 H LYS A 10 -10.124 1.933 -1.178 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.130 3.298 0.217 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.151 2.899 0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.089 3.858 1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.099 1.114 1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.680 1.236 2.097 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.138 1.482 3.813 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.337 3.127 3.242 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.998 1.251 1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.334 1.158 3.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.608 2.860 2.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.938 3.393 3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.177 3.775 2.059 1.00 0.00 H new ATOM 161 N ARG A 11 -11.884 5.731 -0.064 1.00 0.00 N ATOM 162 CA ARG A 11 -11.825 7.170 -0.293 1.00 0.00 C ATOM 163 C ARG A 11 -11.564 7.903 1.023 1.00 0.00 C ATOM 164 O ARG A 11 -12.382 7.858 1.944 1.00 0.00 O ATOM 165 CB ARG A 11 -13.121 7.674 -0.942 1.00 0.00 C ATOM 166 CG ARG A 11 -14.378 7.385 -0.131 1.00 0.00 C ATOM 167 CD ARG A 11 -15.562 7.061 -1.030 1.00 0.00 C ATOM 168 NE ARG A 11 -16.204 8.266 -1.557 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.212 8.257 -2.432 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.701 7.106 -2.888 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.734 9.405 -2.853 1.00 0.00 N ATOM 0 H ARG A 11 -12.740 5.414 0.391 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.003 7.376 -0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.042 8.750 -1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.223 7.216 -1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.193 6.549 0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.617 8.248 0.490 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.226 6.438 -1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.293 6.478 -0.469 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.859 9.170 -1.235 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.305 6.222 -2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.471 7.108 -3.556 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.364 10.291 -2.507 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.504 9.400 -3.522 1.00 0.00 H new ATOM 185 N PHE A 12 -10.416 8.573 1.105 1.00 0.00 N ATOM 186 CA PHE A 12 -10.043 9.314 2.308 1.00 0.00 C ATOM 187 C PHE A 12 -10.320 10.805 2.109 1.00 0.00 C ATOM 188 O PHE A 12 -10.625 11.241 0.999 1.00 0.00 O ATOM 189 CB PHE A 12 -8.560 9.103 2.656 1.00 0.00 C ATOM 190 CG PHE A 12 -8.099 7.660 2.731 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.323 6.768 1.688 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.406 7.209 3.845 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.869 5.462 1.760 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.947 5.904 3.918 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.180 5.030 2.876 1.00 0.00 C ATOM 0 H PHE A 12 -9.728 8.618 0.353 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.644 8.938 3.136 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.954 9.620 1.912 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.360 9.579 3.616 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.858 7.098 0.810 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.222 7.885 4.667 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.054 4.781 0.943 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.406 5.570 4.791 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.825 4.012 2.933 1.00 0.00 H new ATOM 205 N MET A 13 -10.217 11.583 3.184 1.00 0.00 N ATOM 206 CA MET A 13 -10.467 13.024 3.117 1.00 0.00 C ATOM 207 C MET A 13 -9.264 13.794 2.557 1.00 0.00 C ATOM 208 O MET A 13 -9.439 14.768 1.824 1.00 0.00 O ATOM 209 CB MET A 13 -10.832 13.563 4.504 1.00 0.00 C ATOM 210 CG MET A 13 -11.487 14.935 4.475 1.00 0.00 C ATOM 211 SD MET A 13 -10.546 16.175 5.386 1.00 0.00 S ATOM 212 CE MET A 13 -11.227 15.984 7.031 1.00 0.00 C ATOM 0 H MET A 13 -9.963 11.242 4.111 1.00 0.00 H new ATOM 0 HA MET A 13 -11.303 13.176 2.434 1.00 0.00 H new ATOM 0 HB2 MET A 13 -11.506 12.859 4.992 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.929 13.614 5.113 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.599 15.258 3.440 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.490 14.863 4.897 1.00 0.00 H new ATOM 0 HE1 MET A 13 -10.743 16.686 7.709 1.00 0.00 H new ATOM 0 HE2 MET A 13 -12.298 16.183 7.007 1.00 0.00 H new ATOM 0 HE3 MET A 13 -11.055 14.966 7.380 1.00 0.00 H new ATOM 222 N ARG A 14 -8.049 13.363 2.909 1.00 0.00 N ATOM 223 CA ARG A 14 -6.832 14.032 2.440 1.00 0.00 C ATOM 224 C ARG A 14 -5.855 13.041 1.821 1.00 0.00 C ATOM 225 O ARG A 14 -5.830 11.872 2.195 1.00 0.00 O ATOM 226 CB ARG A 14 -6.147 14.765 3.597 1.00 0.00 C ATOM 227 CG ARG A 14 -6.988 15.878 4.204 1.00 0.00 C ATOM 228 CD ARG A 14 -6.406 16.351 5.526 1.00 0.00 C ATOM 229 NE ARG A 14 -5.184 17.135 5.342 1.00 0.00 N ATOM 230 CZ ARG A 14 -4.187 17.192 6.229 1.00 0.00 C ATOM 231 NH1 ARG A 14 -4.262 16.519 7.376 1.00 0.00 N ATOM 232 NH2 ARG A 14 -3.111 17.926 5.968 1.00 0.00 N ATOM 0 H ARG A 14 -7.882 12.559 3.514 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.127 14.750 1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.900 14.044 4.376 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.206 15.186 3.242 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.044 16.715 3.508 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.007 15.524 4.359 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.146 16.953 6.052 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.191 15.488 6.156 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.087 17.673 4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.086 15.954 7.583 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.496 16.568 8.047 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.048 18.444 5.092 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.348 17.971 6.644 1.00 0.00 H new ATOM 246 N SER A 15 -5.043 13.528 0.880 1.00 0.00 N ATOM 247 CA SER A 15 -4.047 12.695 0.202 1.00 0.00 C ATOM 248 C SER A 15 -3.109 12.020 1.205 1.00 0.00 C ATOM 249 O SER A 15 -2.775 10.843 1.051 1.00 0.00 O ATOM 250 CB SER A 15 -3.231 13.538 -0.784 1.00 0.00 C ATOM 251 OG SER A 15 -2.216 12.765 -1.403 1.00 0.00 O ATOM 0 H SER A 15 -5.056 14.499 0.569 1.00 0.00 H new ATOM 0 HA SER A 15 -4.581 11.917 -0.343 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.892 13.952 -1.546 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.781 14.381 -0.260 1.00 0.00 H new ATOM 0 HG SER A 15 -2.627 12.082 -1.973 1.00 0.00 H new ATOM 257 N ASP A 16 -2.689 12.768 2.229 1.00 0.00 N ATOM 258 CA ASP A 16 -1.788 12.233 3.255 1.00 0.00 C ATOM 259 C ASP A 16 -2.431 11.068 4.010 1.00 0.00 C ATOM 260 O ASP A 16 -1.738 10.134 4.418 1.00 0.00 O ATOM 261 CB ASP A 16 -1.353 13.325 4.242 1.00 0.00 C ATOM 262 CG ASP A 16 -2.468 14.296 4.596 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.693 15.251 3.822 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.113 14.101 5.646 1.00 0.00 O ATOM 0 H ASP A 16 -2.957 13.742 2.370 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.902 11.862 2.740 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.987 12.855 5.155 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.519 13.881 3.813 1.00 0.00 H new ATOM 269 N HIS A 17 -3.759 11.117 4.176 1.00 0.00 N ATOM 270 CA HIS A 17 -4.487 10.048 4.865 1.00 0.00 C ATOM 271 C HIS A 17 -4.248 8.700 4.177 1.00 0.00 C ATOM 272 O HIS A 17 -4.313 7.648 4.816 1.00 0.00 O ATOM 273 CB HIS A 17 -5.990 10.351 4.902 1.00 0.00 C ATOM 274 CG HIS A 17 -6.349 11.551 5.728 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.648 11.981 5.906 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.573 12.415 6.424 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.653 13.056 6.674 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.407 13.338 7.003 1.00 0.00 N ATOM 0 H HIS A 17 -4.347 11.882 3.844 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.113 9.994 5.887 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.345 10.505 3.883 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.516 9.481 5.295 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -8.475 11.538 5.507 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.497 12.384 6.508 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.528 13.610 6.980 1.00 0.00 H new ATOM 287 N LEU A 18 -3.955 8.745 2.872 1.00 0.00 N ATOM 288 CA LEU A 18 -3.689 7.539 2.095 1.00 0.00 C ATOM 289 C LEU A 18 -2.202 7.282 2.007 1.00 0.00 C ATOM 290 O LEU A 18 -1.753 6.190 2.287 1.00 0.00 O ATOM 291 CB LEU A 18 -4.229 7.666 0.677 1.00 0.00 C ATOM 292 CG LEU A 18 -5.691 8.064 0.564 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.858 9.551 0.811 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.223 7.679 -0.800 1.00 0.00 C ATOM 0 H LEU A 18 -3.897 9.610 2.334 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.187 6.714 2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.628 8.403 0.143 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.090 6.712 0.168 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.264 7.533 1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.911 9.818 0.726 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.501 9.796 1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.282 10.109 0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.272 7.966 -0.876 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.649 8.192 -1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.132 6.601 -0.935 1.00 0.00 H new ATOM 306 N SER A 19 -1.450 8.298 1.589 1.00 0.00 N ATOM 307 CA SER A 19 0.005 8.184 1.440 1.00 0.00 C ATOM 308 C SER A 19 0.630 7.308 2.532 1.00 0.00 C ATOM 309 O SER A 19 1.500 6.483 2.247 1.00 0.00 O ATOM 310 CB SER A 19 0.649 9.576 1.439 1.00 0.00 C ATOM 311 OG SER A 19 2.064 9.489 1.499 1.00 0.00 O ATOM 0 H SER A 19 -1.824 9.215 1.346 1.00 0.00 H new ATOM 0 HA SER A 19 0.198 7.697 0.484 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.353 10.115 0.539 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.281 10.150 2.290 1.00 0.00 H new ATOM 0 HG SER A 19 2.448 10.391 1.495 1.00 0.00 H new ATOM 317 N LYS A 20 0.174 7.476 3.773 1.00 0.00 N ATOM 318 CA LYS A 20 0.684 6.678 4.888 1.00 0.00 C ATOM 319 C LYS A 20 0.003 5.307 4.930 1.00 0.00 C ATOM 320 O LYS A 20 0.627 4.310 5.293 1.00 0.00 O ATOM 321 CB LYS A 20 0.466 7.413 6.215 1.00 0.00 C ATOM 322 CG LYS A 20 1.522 8.467 6.509 1.00 0.00 C ATOM 323 CD LYS A 20 1.085 9.395 7.632 1.00 0.00 C ATOM 324 CE LYS A 20 0.704 10.771 7.105 1.00 0.00 C ATOM 325 NZ LYS A 20 1.898 11.635 6.886 1.00 0.00 N ATOM 0 H LYS A 20 -0.544 8.153 4.031 1.00 0.00 H new ATOM 0 HA LYS A 20 1.753 6.530 4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.515 7.888 6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.456 6.685 7.026 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.458 7.980 6.782 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.717 9.050 5.609 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.236 8.958 8.157 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.892 9.493 8.358 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.159 10.662 6.168 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.030 11.256 7.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.594 12.563 6.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.405 11.761 7.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.529 11.185 6.193 1.00 0.00 H new ATOM 339 N HIS A 21 -1.277 5.269 4.549 1.00 0.00 N ATOM 340 CA HIS A 21 -2.053 4.028 4.535 1.00 0.00 C ATOM 341 C HIS A 21 -1.731 3.162 3.308 1.00 0.00 C ATOM 342 O HIS A 21 -1.795 1.946 3.388 1.00 0.00 O ATOM 343 CB HIS A 21 -3.560 4.347 4.592 1.00 0.00 C ATOM 344 CG HIS A 21 -4.446 3.363 3.874 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.445 2.633 4.481 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.477 3.013 2.564 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.039 1.882 3.538 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.490 2.079 2.354 1.00 0.00 N ATOM 0 H HIS A 21 -1.800 6.090 4.244 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.774 3.452 5.417 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.867 4.394 5.637 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.723 5.337 4.167 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.690 2.658 5.471 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.818 3.399 1.801 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.859 1.205 3.725 1.00 0.00 H new ATOM 356 N ILE A 22 -1.411 3.782 2.172 1.00 0.00 N ATOM 357 CA ILE A 22 -1.116 3.023 0.953 1.00 0.00 C ATOM 358 C ILE A 22 0.119 2.155 1.107 1.00 0.00 C ATOM 359 O ILE A 22 0.087 0.979 0.772 1.00 0.00 O ATOM 360 CB ILE A 22 -0.967 3.912 -0.307 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.252 5.220 0.015 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.329 4.191 -0.929 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.088 5.360 -0.675 1.00 0.00 C ATOM 0 H ILE A 22 -1.349 4.795 2.069 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.987 2.385 0.806 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.357 3.366 -1.027 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.890 6.055 -0.275 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.106 5.290 1.093 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.204 4.817 -1.813 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.798 3.250 -1.214 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.961 4.707 -0.206 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.540 6.313 -0.401 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.743 4.545 -0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.947 5.323 -1.755 1.00 0.00 H new ATOM 375 N THR A 23 1.199 2.726 1.612 1.00 0.00 N ATOM 376 CA THR A 23 2.438 1.973 1.806 1.00 0.00 C ATOM 377 C THR A 23 2.193 0.672 2.585 1.00 0.00 C ATOM 378 O THR A 23 2.848 -0.337 2.326 1.00 0.00 O ATOM 379 CB THR A 23 3.482 2.839 2.521 1.00 0.00 C ATOM 380 OG1 THR A 23 3.792 3.987 1.751 1.00 0.00 O ATOM 381 CG2 THR A 23 4.782 2.112 2.801 1.00 0.00 C ATOM 0 H THR A 23 1.249 3.704 1.896 1.00 0.00 H new ATOM 0 HA THR A 23 2.819 1.701 0.822 1.00 0.00 H new ATOM 0 HB THR A 23 3.025 3.109 3.473 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.458 4.528 2.224 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.473 2.785 3.308 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.586 1.248 3.435 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.223 1.780 1.861 1.00 0.00 H new ATOM 389 N LEU A 24 1.245 0.700 3.525 1.00 0.00 N ATOM 390 CA LEU A 24 0.911 -0.484 4.327 1.00 0.00 C ATOM 391 C LEU A 24 -0.248 -1.265 3.707 1.00 0.00 C ATOM 392 O LEU A 24 -0.209 -2.494 3.646 1.00 0.00 O ATOM 393 CB LEU A 24 0.538 -0.080 5.753 1.00 0.00 C ATOM 394 CG LEU A 24 -0.582 0.949 5.824 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.930 0.286 6.070 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.291 1.999 6.883 1.00 0.00 C ATOM 0 H LEU A 24 0.694 1.528 3.751 1.00 0.00 H new ATOM 0 HA LEU A 24 1.794 -1.122 4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.238 -0.970 6.307 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.421 0.322 6.250 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.632 1.450 4.857 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.708 1.048 6.115 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.148 -0.407 5.258 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.901 -0.259 7.014 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.107 2.722 6.913 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.197 1.518 7.856 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.640 2.512 6.641 1.00 0.00 H new ATOM 408 N HIS A 25 -1.280 -0.547 3.252 1.00 0.00 N ATOM 409 CA HIS A 25 -2.440 -1.185 2.643 1.00 0.00 C ATOM 410 C HIS A 25 -2.041 -1.859 1.331 1.00 0.00 C ATOM 411 O HIS A 25 -2.611 -2.884 0.958 1.00 0.00 O ATOM 412 CB HIS A 25 -3.595 -0.176 2.446 1.00 0.00 C ATOM 413 CG HIS A 25 -4.028 0.027 1.026 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.918 1.119 0.224 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.683 -0.927 0.283 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.497 0.839 -1.001 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.945 -0.400 -0.916 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.331 0.471 3.296 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.809 -1.957 3.318 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.454 -0.513 3.026 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.290 0.786 2.857 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.940 -1.924 0.610 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.568 1.499 -1.853 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.428 -0.891 -1.668 1.00 0.00 H new ATOM 425 N GLU A 26 -1.028 -1.305 0.656 1.00 0.00 N ATOM 426 CA GLU A 26 -0.537 -1.895 -0.580 1.00 0.00 C ATOM 427 C GLU A 26 0.208 -3.192 -0.267 1.00 0.00 C ATOM 428 O GLU A 26 0.338 -4.062 -1.128 1.00 0.00 O ATOM 429 CB GLU A 26 0.377 -0.920 -1.337 1.00 0.00 C ATOM 430 CG GLU A 26 1.756 -0.747 -0.714 1.00 0.00 C ATOM 431 CD GLU A 26 2.811 -1.612 -1.378 1.00 0.00 C ATOM 432 OE1 GLU A 26 3.179 -1.320 -2.536 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.271 -2.582 -0.739 1.00 0.00 O ATOM 0 H GLU A 26 -0.541 -0.457 0.946 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.390 -2.114 -1.223 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.495 -1.271 -2.362 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.111 0.053 -1.388 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.053 0.299 -0.784 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.705 -0.994 0.347 1.00 0.00 H new