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 123:sc= -0.929 USER MOD Set 1.2: A 8 CYS SG : rot -124:sc= -1.6 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.5! C(o=-24!,f=-27!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.9! C(o=-27!,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 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -2.13 K(o=-2.1,f=-3) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.0552) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.143 11.102 -2.234 1.00 0.00 N ATOM 45 CA PHE A 3 -8.843 10.527 -2.561 1.00 0.00 C ATOM 46 C PHE A 3 -8.861 9.012 -2.364 1.00 0.00 C ATOM 47 O PHE A 3 -9.108 8.523 -1.259 1.00 0.00 O ATOM 48 CB PHE A 3 -7.743 11.161 -1.701 1.00 0.00 C ATOM 49 CG PHE A 3 -6.424 11.301 -2.415 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.289 12.166 -3.490 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.320 10.568 -2.010 1.00 0.00 C ATOM 52 CE1 PHE A 3 -5.079 12.294 -4.146 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.108 10.690 -2.660 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.987 11.555 -3.731 1.00 0.00 C ATOM 0 HA PHE A 3 -8.630 10.738 -3.609 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.074 12.146 -1.371 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.599 10.556 -0.806 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.139 12.746 -3.819 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.409 9.891 -1.173 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.987 12.971 -4.982 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.257 10.111 -2.332 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.041 11.653 -4.243 1.00 0.00 H new ATOM 64 N ALA A 4 -8.605 8.277 -3.447 1.00 0.00 N ATOM 65 CA ALA A 4 -8.593 6.824 -3.406 1.00 0.00 C ATOM 66 C ALA A 4 -7.203 6.272 -3.708 1.00 0.00 C ATOM 67 O ALA A 4 -6.525 6.740 -4.626 1.00 0.00 O ATOM 68 CB ALA A 4 -9.615 6.257 -4.383 1.00 0.00 C ATOM 0 H ALA A 4 -8.403 8.672 -4.365 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.863 6.515 -2.396 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.594 5.168 -4.340 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.610 6.611 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.373 6.585 -5.394 1.00 0.00 H new ATOM 74 N CYS A 5 -6.784 5.277 -2.925 1.00 0.00 N ATOM 75 CA CYS A 5 -5.473 4.654 -3.096 1.00 0.00 C ATOM 76 C CYS A 5 -5.346 3.999 -4.470 1.00 0.00 C ATOM 77 O CYS A 5 -6.344 3.594 -5.070 1.00 0.00 O ATOM 78 CB CYS A 5 -5.242 3.596 -2.014 1.00 0.00 C ATOM 79 SG CYS A 5 -5.614 4.144 -0.333 1.00 0.00 S ATOM 0 H CYS A 5 -7.337 4.885 -2.163 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.722 5.440 -3.010 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.854 2.723 -2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.201 3.275 -2.055 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.493 3.347 0.199 1.00 0.00 H new ATOM 85 N PRO A 6 -4.108 3.865 -4.981 1.00 0.00 N ATOM 86 CA PRO A 6 -3.858 3.231 -6.280 1.00 0.00 C ATOM 87 C PRO A 6 -4.269 1.754 -6.283 1.00 0.00 C ATOM 88 O PRO A 6 -4.471 1.162 -7.345 1.00 0.00 O ATOM 89 CB PRO A 6 -2.343 3.370 -6.469 1.00 0.00 C ATOM 90 CG PRO A 6 -1.797 3.571 -5.097 1.00 0.00 C ATOM 91 CD PRO A 6 -2.861 4.299 -4.329 1.00 0.00 C ATOM 0 HA PRO A 6 -4.436 3.694 -7.080 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.921 2.480 -6.935 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.102 4.213 -7.116 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.562 2.616 -4.627 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.873 4.148 -5.126 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.847 4.034 -3.272 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.731 5.380 -4.388 1.00 0.00 H new ATOM 99 N GLU A 7 -4.392 1.168 -5.085 1.00 0.00 N ATOM 100 CA GLU A 7 -4.778 -0.230 -4.943 1.00 0.00 C ATOM 101 C GLU A 7 -6.270 -0.367 -4.628 1.00 0.00 C ATOM 102 O GLU A 7 -6.991 -1.068 -5.338 1.00 0.00 O ATOM 103 CB GLU A 7 -3.949 -0.899 -3.843 1.00 0.00 C ATOM 104 CG GLU A 7 -2.527 -1.235 -4.261 1.00 0.00 C ATOM 105 CD GLU A 7 -1.597 -0.037 -4.191 1.00 0.00 C ATOM 106 OE1 GLU A 7 -1.422 0.517 -3.083 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.043 0.347 -5.243 1.00 0.00 O ATOM 0 H GLU A 7 -4.228 1.648 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.585 -0.728 -5.893 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.916 -0.240 -2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.451 -1.814 -3.529 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.142 -2.027 -3.619 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.534 -1.625 -5.279 1.00 0.00 H new ATOM 114 N CYS A 8 -6.731 0.298 -3.558 1.00 0.00 N ATOM 115 CA CYS A 8 -8.142 0.221 -3.168 1.00 0.00 C ATOM 116 C CYS A 8 -8.919 1.481 -3.507 1.00 0.00 C ATOM 117 O CYS A 8 -8.360 2.559 -3.709 1.00 0.00 O ATOM 118 CB CYS A 8 -8.307 -0.085 -1.676 1.00 0.00 C ATOM 119 SG CYS A 8 -7.719 1.211 -0.555 1.00 0.00 S ATOM 0 H CYS A 8 -6.155 0.887 -2.956 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.555 -0.601 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.362 -0.268 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.774 -1.009 -1.450 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.847 0.710 0.269 1.00 0.00 H new ATOM 125 N PRO A 9 -10.247 1.325 -3.561 1.00 0.00 N ATOM 126 CA PRO A 9 -11.187 2.401 -3.867 1.00 0.00 C ATOM 127 C PRO A 9 -11.633 3.190 -2.626 1.00 0.00 C ATOM 128 O PRO A 9 -12.535 4.027 -2.710 1.00 0.00 O ATOM 129 CB PRO A 9 -12.365 1.624 -4.451 1.00 0.00 C ATOM 130 CG PRO A 9 -12.372 0.333 -3.695 1.00 0.00 C ATOM 131 CD PRO A 9 -10.936 0.047 -3.321 1.00 0.00 C ATOM 0 HA PRO A 9 -10.755 3.157 -4.523 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.302 2.166 -4.321 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.240 1.457 -5.521 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.997 0.408 -2.805 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.782 -0.472 -4.305 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.849 -0.265 -2.280 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.516 -0.754 -3.930 1.00 0.00 H new ATOM 139 N LYS A 10 -11.010 2.909 -1.477 1.00 0.00 N ATOM 140 CA LYS A 10 -11.353 3.575 -0.223 1.00 0.00 C ATOM 141 C LYS A 10 -11.153 5.086 -0.305 1.00 0.00 C ATOM 142 O LYS A 10 -10.115 5.567 -0.763 1.00 0.00 O ATOM 143 CB LYS A 10 -10.512 3.012 0.927 1.00 0.00 C ATOM 144 CG LYS A 10 -11.311 2.742 2.193 1.00 0.00 C ATOM 145 CD LYS A 10 -11.530 1.252 2.410 1.00 0.00 C ATOM 146 CE LYS A 10 -11.755 0.929 3.880 1.00 0.00 C ATOM 147 NZ LYS A 10 -10.480 0.616 4.585 1.00 0.00 N ATOM 0 H LYS A 10 -10.262 2.221 -1.393 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.410 3.383 -0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.041 2.085 0.601 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.710 3.714 1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.787 3.162 3.051 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.275 3.247 2.130 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.390 0.921 1.828 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.665 0.699 2.043 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.240 1.775 4.367 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.434 0.080 3.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.679 0.402 5.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.029 -0.207 4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.841 1.435 4.527 1.00 0.00 H new ATOM 161 N ARG A 11 -12.156 5.821 0.166 1.00 0.00 N ATOM 162 CA ARG A 11 -12.112 7.281 0.184 1.00 0.00 C ATOM 163 C ARG A 11 -11.803 7.771 1.596 1.00 0.00 C ATOM 164 O ARG A 11 -12.562 7.512 2.532 1.00 0.00 O ATOM 165 CB ARG A 11 -13.436 7.881 -0.314 1.00 0.00 C ATOM 166 CG ARG A 11 -14.680 7.255 0.304 1.00 0.00 C ATOM 167 CD ARG A 11 -15.211 6.105 -0.541 1.00 0.00 C ATOM 168 NE ARG A 11 -16.094 6.566 -1.614 1.00 0.00 N ATOM 169 CZ ARG A 11 -16.413 5.834 -2.685 1.00 0.00 C ATOM 170 NH1 ARG A 11 -15.925 4.604 -2.834 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.225 6.333 -3.610 1.00 0.00 N ATOM 0 H ARG A 11 -13.017 5.426 0.544 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.322 7.611 -0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.439 8.950 -0.103 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.487 7.769 -1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.446 6.893 1.305 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.454 8.015 0.412 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.373 5.557 -0.973 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.753 5.407 0.098 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.490 7.503 -1.539 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.302 4.213 -2.127 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.174 4.052 -3.655 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.604 7.274 -3.502 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.470 5.775 -4.428 1.00 0.00 H new ATOM 185 N PHE A 12 -10.675 8.461 1.749 1.00 0.00 N ATOM 186 CA PHE A 12 -10.258 8.966 3.055 1.00 0.00 C ATOM 187 C PHE A 12 -10.714 10.418 3.254 1.00 0.00 C ATOM 188 O PHE A 12 -11.877 10.665 3.580 1.00 0.00 O ATOM 189 CB PHE A 12 -8.733 8.847 3.217 1.00 0.00 C ATOM 190 CG PHE A 12 -8.187 7.445 3.094 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.393 6.695 1.944 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.447 6.888 4.124 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.876 5.419 1.828 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.925 5.613 4.012 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.141 4.877 2.862 1.00 0.00 C ATOM 0 H PHE A 12 -10.035 8.683 0.987 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.735 8.357 3.823 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.253 9.475 2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.454 9.245 4.192 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.965 7.114 1.129 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.276 7.457 5.026 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.047 4.846 0.928 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.349 5.192 4.823 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.735 3.880 2.773 1.00 0.00 H new ATOM 205 N MET A 13 -9.798 11.374 3.055 1.00 0.00 N ATOM 206 CA MET A 13 -10.107 12.793 3.212 1.00 0.00 C ATOM 207 C MET A 13 -9.074 13.650 2.479 1.00 0.00 C ATOM 208 O MET A 13 -9.429 14.541 1.706 1.00 0.00 O ATOM 209 CB MET A 13 -10.146 13.170 4.696 1.00 0.00 C ATOM 210 CG MET A 13 -11.511 13.645 5.167 1.00 0.00 C ATOM 211 SD MET A 13 -11.695 13.558 6.959 1.00 0.00 S ATOM 212 CE MET A 13 -13.476 13.646 7.121 1.00 0.00 C ATOM 0 H MET A 13 -8.833 11.185 2.784 1.00 0.00 H new ATOM 0 HA MET A 13 -11.088 12.981 2.777 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.846 12.306 5.290 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.413 13.955 4.882 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.667 14.673 4.839 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.285 13.039 4.696 1.00 0.00 H new ATOM 0 HE1 MET A 13 -13.748 13.604 8.176 1.00 0.00 H new ATOM 0 HE2 MET A 13 -13.835 14.581 6.691 1.00 0.00 H new ATOM 0 HE3 MET A 13 -13.931 12.807 6.595 1.00 0.00 H new ATOM 222 N ARG A 14 -7.794 13.361 2.727 1.00 0.00 N ATOM 223 CA ARG A 14 -6.695 14.087 2.095 1.00 0.00 C ATOM 224 C ARG A 14 -5.715 13.114 1.440 1.00 0.00 C ATOM 225 O ARG A 14 -5.795 11.904 1.653 1.00 0.00 O ATOM 226 CB ARG A 14 -5.963 14.949 3.127 1.00 0.00 C ATOM 227 CG ARG A 14 -6.775 16.136 3.621 1.00 0.00 C ATOM 228 CD ARG A 14 -7.516 15.809 4.911 1.00 0.00 C ATOM 229 NE ARG A 14 -8.863 16.381 4.934 1.00 0.00 N ATOM 230 CZ ARG A 14 -9.633 16.437 6.024 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.194 15.962 7.187 1.00 0.00 N ATOM 232 NH2 ARG A 14 -10.846 16.974 5.951 1.00 0.00 N ATOM 0 H ARG A 14 -7.494 12.624 3.366 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.112 14.735 1.324 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.691 14.327 3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.034 15.313 2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.114 16.987 3.786 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.491 16.432 2.854 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.580 14.727 5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.948 16.187 5.761 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.237 16.760 4.064 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.263 15.551 7.251 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.789 16.009 8.014 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.188 17.343 5.064 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.435 17.018 6.782 1.00 0.00 H new ATOM 246 N SER A 15 -4.790 13.650 0.644 1.00 0.00 N ATOM 247 CA SER A 15 -3.795 12.829 -0.041 1.00 0.00 C ATOM 248 C SER A 15 -2.898 12.088 0.953 1.00 0.00 C ATOM 249 O SER A 15 -2.594 10.911 0.760 1.00 0.00 O ATOM 250 CB SER A 15 -2.943 13.696 -0.973 1.00 0.00 C ATOM 251 OG SER A 15 -2.355 14.780 -0.272 1.00 0.00 O ATOM 0 H SER A 15 -4.710 14.650 0.458 1.00 0.00 H new ATOM 0 HA SER A 15 -4.329 12.084 -0.631 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.162 13.087 -1.427 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.562 14.078 -1.785 1.00 0.00 H new ATOM 0 HG SER A 15 -1.816 15.316 -0.891 1.00 0.00 H new ATOM 257 N ASP A 16 -2.483 12.782 2.016 1.00 0.00 N ATOM 258 CA ASP A 16 -1.624 12.181 3.040 1.00 0.00 C ATOM 259 C ASP A 16 -2.354 11.069 3.796 1.00 0.00 C ATOM 260 O ASP A 16 -1.732 10.084 4.203 1.00 0.00 O ATOM 261 CB ASP A 16 -1.120 13.244 4.021 1.00 0.00 C ATOM 262 CG ASP A 16 -2.245 13.955 4.754 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.917 14.805 4.133 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.450 13.661 5.950 1.00 0.00 O ATOM 0 H ASP A 16 -2.727 13.757 2.190 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.767 11.740 2.531 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.459 12.774 4.749 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.526 13.979 3.478 1.00 0.00 H new ATOM 269 N HIS A 17 -3.673 11.220 3.970 1.00 0.00 N ATOM 270 CA HIS A 17 -4.479 10.211 4.663 1.00 0.00 C ATOM 271 C HIS A 17 -4.264 8.834 4.037 1.00 0.00 C ATOM 272 O HIS A 17 -4.257 7.817 4.733 1.00 0.00 O ATOM 273 CB HIS A 17 -5.967 10.576 4.612 1.00 0.00 C ATOM 274 CG HIS A 17 -6.357 11.664 5.565 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.561 11.679 6.237 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.697 12.780 5.956 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.625 12.757 6.999 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.506 13.440 6.847 1.00 0.00 N ATOM 0 H HIS A 17 -4.202 12.028 3.641 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.160 10.182 5.705 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.221 10.886 3.598 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.557 9.686 4.830 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.717 13.092 5.628 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.452 13.032 7.637 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.279 14.317 7.316 1.00 0.00 H new ATOM 287 N LEU A 18 -4.069 8.818 2.716 1.00 0.00 N ATOM 288 CA LEU A 18 -3.829 7.581 1.983 1.00 0.00 C ATOM 289 C LEU A 18 -2.343 7.287 1.936 1.00 0.00 C ATOM 290 O LEU A 18 -1.925 6.172 2.195 1.00 0.00 O ATOM 291 CB LEU A 18 -4.332 7.690 0.552 1.00 0.00 C ATOM 292 CG LEU A 18 -5.841 7.820 0.377 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.349 9.125 0.969 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.187 7.734 -1.094 1.00 0.00 C ATOM 0 H LEU A 18 -4.074 9.655 2.133 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.362 6.783 2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.857 8.554 0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.998 6.809 0.003 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.328 7.003 0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.428 9.192 0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.117 9.156 2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.866 9.964 0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.266 7.827 -1.220 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.688 8.539 -1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.857 6.774 -1.490 1.00 0.00 H new ATOM 306 N SER A 19 -1.556 8.304 1.580 1.00 0.00 N ATOM 307 CA SER A 19 -0.099 8.173 1.476 1.00 0.00 C ATOM 308 C SER A 19 0.483 7.336 2.619 1.00 0.00 C ATOM 309 O SER A 19 1.391 6.529 2.405 1.00 0.00 O ATOM 310 CB SER A 19 0.558 9.558 1.444 1.00 0.00 C ATOM 311 OG SER A 19 1.972 9.457 1.434 1.00 0.00 O ATOM 0 H SER A 19 -1.906 9.236 1.357 1.00 0.00 H new ATOM 0 HA SER A 19 0.117 7.651 0.544 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.224 10.101 0.560 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.239 10.135 2.312 1.00 0.00 H new ATOM 0 HG SER A 19 2.364 10.355 1.412 1.00 0.00 H new ATOM 317 N LYS A 20 -0.047 7.520 3.828 1.00 0.00 N ATOM 318 CA LYS A 20 0.415 6.768 4.991 1.00 0.00 C ATOM 319 C LYS A 20 -0.243 5.385 5.047 1.00 0.00 C ATOM 320 O LYS A 20 0.357 4.426 5.536 1.00 0.00 O ATOM 321 CB LYS A 20 0.112 7.539 6.278 1.00 0.00 C ATOM 322 CG LYS A 20 1.022 7.169 7.440 1.00 0.00 C ATOM 323 CD LYS A 20 0.761 8.045 8.656 1.00 0.00 C ATOM 324 CE LYS A 20 -0.237 7.402 9.607 1.00 0.00 C ATOM 325 NZ LYS A 20 -1.630 7.866 9.354 1.00 0.00 N ATOM 0 H LYS A 20 -0.796 8.183 4.026 1.00 0.00 H new ATOM 0 HA LYS A 20 1.493 6.635 4.899 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.204 8.607 6.082 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.923 7.356 6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.868 6.123 7.705 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.063 7.271 7.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.699 8.228 9.181 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.383 9.015 8.332 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.191 6.318 9.501 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.041 7.634 10.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.051 8.203 10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.617 8.642 8.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.196 7.078 8.980 1.00 0.00 H new ATOM 339 N HIS A 21 -1.476 5.291 4.540 1.00 0.00 N ATOM 340 CA HIS A 21 -2.217 4.029 4.528 1.00 0.00 C ATOM 341 C HIS A 21 -1.788 3.135 3.358 1.00 0.00 C ATOM 342 O HIS A 21 -1.814 1.920 3.476 1.00 0.00 O ATOM 343 CB HIS A 21 -3.731 4.312 4.477 1.00 0.00 C ATOM 344 CG HIS A 21 -4.557 3.257 3.787 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.592 2.573 4.387 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.510 2.810 2.507 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.133 1.755 3.470 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.513 1.862 2.309 1.00 0.00 N ATOM 0 H HIS A 21 -1.982 6.077 4.132 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.988 3.489 5.447 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.097 4.428 5.497 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.890 5.264 3.971 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.894 2.671 5.356 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.805 3.138 1.757 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.967 1.095 3.658 1.00 0.00 H new ATOM 356 N ILE A 22 -1.415 3.733 2.227 1.00 0.00 N ATOM 357 CA ILE A 22 -1.009 2.956 1.051 1.00 0.00 C ATOM 358 C ILE A 22 0.255 2.149 1.297 1.00 0.00 C ATOM 359 O ILE A 22 0.314 0.977 0.949 1.00 0.00 O ATOM 360 CB ILE A 22 -0.812 3.824 -0.214 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.193 5.175 0.127 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.135 4.013 -0.939 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.158 5.402 -0.517 1.00 0.00 C ATOM 0 H ILE A 22 -1.385 4.744 2.098 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.840 2.274 0.873 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.121 3.299 -0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.873 5.967 -0.187 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.088 5.255 1.209 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.979 4.626 -1.827 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.530 3.041 -1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.845 4.508 -0.277 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.538 6.383 -0.230 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.854 4.632 -0.184 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.057 5.355 -1.601 1.00 0.00 H new ATOM 375 N THR A 23 1.264 2.774 1.881 1.00 0.00 N ATOM 376 CA THR A 23 2.530 2.091 2.156 1.00 0.00 C ATOM 377 C THR A 23 2.323 0.746 2.868 1.00 0.00 C ATOM 378 O THR A 23 3.114 -0.179 2.689 1.00 0.00 O ATOM 379 CB THR A 23 3.459 3.001 2.972 1.00 0.00 C ATOM 380 OG1 THR A 23 4.817 2.742 2.662 1.00 0.00 O ATOM 381 CG2 THR A 23 3.296 2.858 4.473 1.00 0.00 C ATOM 0 H THR A 23 1.237 3.750 2.175 1.00 0.00 H new ATOM 0 HA THR A 23 2.999 1.873 1.196 1.00 0.00 H new ATOM 0 HB THR A 23 3.172 4.015 2.693 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.392 3.333 3.191 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.986 3.533 4.980 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.273 3.108 4.753 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.512 1.831 4.766 1.00 0.00 H new ATOM 389 N LEU A 24 1.257 0.644 3.659 1.00 0.00 N ATOM 390 CA LEU A 24 0.938 -0.591 4.385 1.00 0.00 C ATOM 391 C LEU A 24 -0.173 -1.362 3.675 1.00 0.00 C ATOM 392 O LEU A 24 -0.104 -2.584 3.547 1.00 0.00 O ATOM 393 CB LEU A 24 0.487 -0.270 5.809 1.00 0.00 C ATOM 394 CG LEU A 24 -0.668 0.720 5.861 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.997 0.015 6.097 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.423 1.794 6.909 1.00 0.00 C ATOM 0 H LEU A 24 0.595 1.404 3.816 1.00 0.00 H new ATOM 0 HA LEU A 24 1.839 -1.203 4.416 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.189 -1.193 6.306 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.330 0.135 6.368 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.725 1.209 4.888 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.799 0.752 6.128 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.184 -0.690 5.287 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.961 -0.522 7.045 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.264 2.487 6.924 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.319 1.329 7.889 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.490 2.337 6.667 1.00 0.00 H new ATOM 408 N HIS A 25 -1.202 -0.635 3.221 1.00 0.00 N ATOM 409 CA HIS A 25 -2.330 -1.249 2.530 1.00 0.00 C ATOM 410 C HIS A 25 -1.883 -1.833 1.195 1.00 0.00 C ATOM 411 O HIS A 25 -2.460 -2.815 0.723 1.00 0.00 O ATOM 412 CB HIS A 25 -3.494 -0.250 2.366 1.00 0.00 C ATOM 413 CG HIS A 25 -3.990 -0.054 0.965 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.826 0.997 0.118 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.799 -0.952 0.308 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.530 0.749 -1.049 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.099 -0.431 -0.887 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.271 0.378 3.322 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.704 -2.071 3.140 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.327 -0.587 2.983 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.177 0.716 2.758 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.132 -1.906 0.689 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.599 1.391 -1.915 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.690 -0.886 -1.582 1.00 0.00 H new ATOM 425 N GLU A 26 -0.823 -1.261 0.610 1.00 0.00 N ATOM 426 CA GLU A 26 -0.287 -1.784 -0.638 1.00 0.00 C ATOM 427 C GLU A 26 0.234 -3.203 -0.408 1.00 0.00 C ATOM 428 O GLU A 26 0.342 -3.991 -1.347 1.00 0.00 O ATOM 429 CB GLU A 26 0.832 -0.884 -1.181 1.00 0.00 C ATOM 430 CG GLU A 26 2.110 -0.917 -0.355 1.00 0.00 C ATOM 431 CD GLU A 26 3.270 -1.555 -1.095 1.00 0.00 C ATOM 432 OE1 GLU A 26 3.246 -2.789 -1.289 1.00 0.00 O ATOM 433 OE2 GLU A 26 4.204 -0.820 -1.481 1.00 0.00 O ATOM 0 H GLU A 26 -0.330 -0.448 0.980 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.084 -1.804 -1.381 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.064 -1.186 -2.202 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.468 0.142 -1.227 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.381 0.100 -0.072 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.927 -1.467 0.568 1.00 0.00 H new