USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 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 43:sc= -2.77 USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -2.99! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.18! C(o=-24!,f=-26!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -8.76! 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 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -1.95 K(o=-2,f=-2.5!) 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 82:sc= 0.0917 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.242 11.231 -2.592 1.00 0.00 N ATOM 45 CA PHE A 3 -8.887 10.717 -2.765 1.00 0.00 C ATOM 46 C PHE A 3 -8.826 9.235 -2.397 1.00 0.00 C ATOM 47 O PHE A 3 -8.922 8.875 -1.221 1.00 0.00 O ATOM 48 CB PHE A 3 -7.908 11.523 -1.905 1.00 0.00 C ATOM 49 CG PHE A 3 -6.511 11.587 -2.462 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.603 10.578 -2.198 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.105 12.661 -3.238 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.316 10.630 -2.695 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.818 12.723 -3.739 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.922 11.705 -3.468 1.00 0.00 C ATOM 0 HA PHE A 3 -8.603 10.821 -3.812 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.290 12.538 -1.793 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.871 11.084 -0.908 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.905 9.736 -1.593 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.801 13.458 -3.454 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.620 9.833 -2.480 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.513 13.566 -4.341 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.917 11.750 -3.860 1.00 0.00 H new ATOM 64 N ALA A 4 -8.678 8.381 -3.411 1.00 0.00 N ATOM 65 CA ALA A 4 -8.612 6.943 -3.205 1.00 0.00 C ATOM 66 C ALA A 4 -7.240 6.386 -3.577 1.00 0.00 C ATOM 67 O ALA A 4 -6.578 6.892 -4.485 1.00 0.00 O ATOM 68 CB ALA A 4 -9.704 6.242 -4.001 1.00 0.00 C ATOM 0 H ALA A 4 -8.602 8.668 -4.387 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.771 6.752 -2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.641 5.166 -3.836 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.680 6.602 -3.676 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.574 6.455 -5.062 1.00 0.00 H new ATOM 74 N CYS A 5 -6.819 5.340 -2.863 1.00 0.00 N ATOM 75 CA CYS A 5 -5.525 4.707 -3.104 1.00 0.00 C ATOM 76 C CYS A 5 -5.471 4.067 -4.490 1.00 0.00 C ATOM 77 O CYS A 5 -6.500 3.673 -5.042 1.00 0.00 O ATOM 78 CB CYS A 5 -5.249 3.639 -2.042 1.00 0.00 C ATOM 79 SG CYS A 5 -5.577 4.169 -0.345 1.00 0.00 S ATOM 0 H CYS A 5 -7.360 4.913 -2.111 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.762 5.484 -3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.858 2.762 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.207 3.330 -2.118 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.699 4.825 -0.304 1.00 0.00 H new ATOM 85 N PRO A 6 -4.261 3.938 -5.065 1.00 0.00 N ATOM 86 CA PRO A 6 -4.079 3.321 -6.383 1.00 0.00 C ATOM 87 C PRO A 6 -4.391 1.821 -6.370 1.00 0.00 C ATOM 88 O PRO A 6 -4.551 1.206 -7.426 1.00 0.00 O ATOM 89 CB PRO A 6 -2.598 3.562 -6.692 1.00 0.00 C ATOM 90 CG PRO A 6 -1.950 3.723 -5.361 1.00 0.00 C ATOM 91 CD PRO A 6 -2.979 4.364 -4.471 1.00 0.00 C ATOM 0 HA PRO A 6 -4.753 3.744 -7.127 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.168 2.725 -7.242 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.462 4.451 -7.308 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.635 2.759 -4.961 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.057 4.344 -5.435 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.883 4.027 -3.439 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.882 5.450 -4.462 1.00 0.00 H new ATOM 99 N GLU A 7 -4.477 1.236 -5.167 1.00 0.00 N ATOM 100 CA GLU A 7 -4.768 -0.186 -5.017 1.00 0.00 C ATOM 101 C GLU A 7 -6.232 -0.417 -4.633 1.00 0.00 C ATOM 102 O GLU A 7 -6.931 -1.185 -5.295 1.00 0.00 O ATOM 103 CB GLU A 7 -3.843 -0.808 -3.967 1.00 0.00 C ATOM 104 CG GLU A 7 -2.933 -1.894 -4.521 1.00 0.00 C ATOM 105 CD GLU A 7 -3.510 -3.285 -4.344 1.00 0.00 C ATOM 106 OE1 GLU A 7 -4.329 -3.701 -5.191 1.00 0.00 O ATOM 107 OE2 GLU A 7 -3.144 -3.959 -3.358 1.00 0.00 O ATOM 0 H GLU A 7 -4.348 1.732 -4.285 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.592 -0.668 -5.979 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.230 -0.023 -3.525 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.449 -1.229 -3.165 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.757 -1.710 -5.581 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.965 -1.840 -4.023 1.00 0.00 H new ATOM 114 N CYS A 8 -6.692 0.244 -3.563 1.00 0.00 N ATOM 115 CA CYS A 8 -8.078 0.087 -3.110 1.00 0.00 C ATOM 116 C CYS A 8 -8.941 1.290 -3.450 1.00 0.00 C ATOM 117 O CYS A 8 -8.451 2.379 -3.749 1.00 0.00 O ATOM 118 CB CYS A 8 -8.156 -0.181 -1.606 1.00 0.00 C ATOM 119 SG CYS A 8 -7.660 1.207 -0.554 1.00 0.00 S ATOM 0 H CYS A 8 -6.132 0.885 -3.001 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.467 -0.777 -3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.179 -0.460 -1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.525 -1.038 -1.372 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.768 0.865 0.695 1.00 0.00 H new ATOM 125 N PRO A 9 -10.259 1.073 -3.396 1.00 0.00 N ATOM 126 CA PRO A 9 -11.266 2.091 -3.683 1.00 0.00 C ATOM 127 C PRO A 9 -11.612 2.968 -2.469 1.00 0.00 C ATOM 128 O PRO A 9 -12.479 3.840 -2.561 1.00 0.00 O ATOM 129 CB PRO A 9 -12.470 1.244 -4.090 1.00 0.00 C ATOM 130 CG PRO A 9 -12.342 -0.009 -3.282 1.00 0.00 C ATOM 131 CD PRO A 9 -10.866 -0.220 -3.040 1.00 0.00 C ATOM 0 HA PRO A 9 -10.927 2.803 -4.436 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.407 1.759 -3.877 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.460 1.029 -5.159 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.880 0.082 -2.338 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.772 -0.858 -3.813 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.665 -0.483 -2.001 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.472 -1.029 -3.655 1.00 0.00 H new ATOM 139 N LYS A 10 -10.939 2.728 -1.338 1.00 0.00 N ATOM 140 CA LYS A 10 -11.183 3.488 -0.112 1.00 0.00 C ATOM 141 C LYS A 10 -11.049 4.989 -0.342 1.00 0.00 C ATOM 142 O LYS A 10 -10.032 5.462 -0.851 1.00 0.00 O ATOM 143 CB LYS A 10 -10.211 3.054 0.988 1.00 0.00 C ATOM 144 CG LYS A 10 -10.656 1.812 1.743 1.00 0.00 C ATOM 145 CD LYS A 10 -9.909 1.667 3.059 1.00 0.00 C ATOM 146 CE LYS A 10 -9.974 0.241 3.583 1.00 0.00 C ATOM 147 NZ LYS A 10 -9.386 0.121 4.947 1.00 0.00 N ATOM 0 H LYS A 10 -10.219 2.011 -1.249 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.207 3.279 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.233 2.867 0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.088 3.874 1.696 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.728 1.865 1.935 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.486 0.929 1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.868 1.958 2.921 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.335 2.347 3.797 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.012 -0.090 3.605 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.443 -0.421 2.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.450 -0.866 5.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.388 0.413 4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.909 0.733 5.606 1.00 0.00 H new ATOM 161 N ARG A 11 -12.080 5.730 0.052 1.00 0.00 N ATOM 162 CA ARG A 11 -12.086 7.184 -0.091 1.00 0.00 C ATOM 163 C ARG A 11 -11.701 7.851 1.229 1.00 0.00 C ATOM 164 O ARG A 11 -12.412 7.730 2.228 1.00 0.00 O ATOM 165 CB ARG A 11 -13.460 7.684 -0.558 1.00 0.00 C ATOM 166 CG ARG A 11 -14.632 7.094 0.214 1.00 0.00 C ATOM 167 CD ARG A 11 -15.808 8.059 0.271 1.00 0.00 C ATOM 168 NE ARG A 11 -16.451 8.221 -1.033 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.295 7.336 -1.570 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.603 6.215 -0.920 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.834 7.574 -2.760 1.00 0.00 N ATOM 0 H ARG A 11 -12.926 5.347 0.474 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.350 7.452 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.489 8.770 -0.468 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.580 7.449 -1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.947 6.163 -0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.314 6.847 1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.540 7.696 0.993 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.463 9.030 0.628 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.241 9.065 -1.567 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.193 6.027 -0.005 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.248 5.544 -1.337 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.603 8.431 -3.262 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.479 6.899 -3.172 1.00 0.00 H new ATOM 185 N PHE A 12 -10.568 8.553 1.224 1.00 0.00 N ATOM 186 CA PHE A 12 -10.084 9.238 2.422 1.00 0.00 C ATOM 187 C PHE A 12 -10.447 10.723 2.368 1.00 0.00 C ATOM 188 O PHE A 12 -11.068 11.184 1.409 1.00 0.00 O ATOM 189 CB PHE A 12 -8.563 9.085 2.570 1.00 0.00 C ATOM 190 CG PHE A 12 -8.056 7.660 2.585 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.318 6.788 1.534 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.292 7.201 3.648 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.833 5.492 1.551 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.803 5.907 3.667 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.074 5.050 2.617 1.00 0.00 C ATOM 0 H PHE A 12 -9.969 8.662 0.405 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.565 8.779 3.286 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.079 9.617 1.751 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.253 9.573 3.494 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.907 7.126 0.694 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.076 7.864 4.473 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.048 4.825 0.729 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.209 5.566 4.502 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.694 4.039 2.630 1.00 0.00 H new ATOM 205 N MET A 13 -10.055 11.468 3.403 1.00 0.00 N ATOM 206 CA MET A 13 -10.339 12.901 3.474 1.00 0.00 C ATOM 207 C MET A 13 -9.228 13.728 2.821 1.00 0.00 C ATOM 208 O MET A 13 -9.502 14.747 2.186 1.00 0.00 O ATOM 209 CB MET A 13 -10.522 13.332 4.932 1.00 0.00 C ATOM 210 CG MET A 13 -11.416 14.550 5.101 1.00 0.00 C ATOM 211 SD MET A 13 -13.161 14.172 4.848 1.00 0.00 S ATOM 212 CE MET A 13 -13.779 15.767 4.314 1.00 0.00 C ATOM 0 H MET A 13 -9.540 11.102 4.204 1.00 0.00 H new ATOM 0 HA MET A 13 -11.262 13.083 2.924 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.944 12.501 5.497 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.544 13.547 5.364 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.279 14.961 6.101 1.00 0.00 H new ATOM 0 HG3 MET A 13 -11.109 15.322 4.395 1.00 0.00 H new ATOM 0 HE1 MET A 13 -14.849 15.696 4.118 1.00 0.00 H new ATOM 0 HE2 MET A 13 -13.602 16.506 5.095 1.00 0.00 H new ATOM 0 HE3 MET A 13 -13.263 16.071 3.404 1.00 0.00 H new ATOM 222 N ARG A 14 -7.977 13.291 2.986 1.00 0.00 N ATOM 223 CA ARG A 14 -6.829 14.000 2.418 1.00 0.00 C ATOM 224 C ARG A 14 -5.898 13.045 1.677 1.00 0.00 C ATOM 225 O ARG A 14 -5.962 11.832 1.871 1.00 0.00 O ATOM 226 CB ARG A 14 -6.047 14.717 3.523 1.00 0.00 C ATOM 227 CG ARG A 14 -6.869 15.728 4.305 1.00 0.00 C ATOM 228 CD ARG A 14 -6.122 16.210 5.539 1.00 0.00 C ATOM 229 NE ARG A 14 -5.095 17.199 5.209 1.00 0.00 N ATOM 230 CZ ARG A 14 -3.961 17.364 5.898 1.00 0.00 C ATOM 231 NH1 ARG A 14 -3.700 16.614 6.967 1.00 0.00 N ATOM 232 NH2 ARG A 14 -3.084 18.285 5.514 1.00 0.00 N ATOM 0 H ARG A 14 -7.734 12.449 3.508 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.213 14.732 1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.651 13.974 4.215 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.192 15.226 3.078 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.107 16.578 3.666 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.816 15.278 4.603 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.830 16.645 6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.658 15.359 6.037 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.255 17.801 4.401 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.368 15.905 7.268 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.832 16.749 7.485 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.277 18.863 4.696 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.218 18.414 6.037 1.00 0.00 H new ATOM 246 N SER A 15 -5.025 13.605 0.839 1.00 0.00 N ATOM 247 CA SER A 15 -4.067 12.811 0.075 1.00 0.00 C ATOM 248 C SER A 15 -3.079 12.105 1.004 1.00 0.00 C ATOM 249 O SER A 15 -2.780 10.924 0.820 1.00 0.00 O ATOM 250 CB SER A 15 -3.312 13.704 -0.913 1.00 0.00 C ATOM 251 OG SER A 15 -2.715 14.811 -0.257 1.00 0.00 O ATOM 0 H SER A 15 -4.963 14.609 0.673 1.00 0.00 H new ATOM 0 HA SER A 15 -4.619 12.052 -0.479 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.543 13.121 -1.419 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.998 14.061 -1.681 1.00 0.00 H new ATOM 0 HG SER A 15 -2.239 15.362 -0.913 1.00 0.00 H new ATOM 257 N ASP A 16 -2.585 12.835 2.009 1.00 0.00 N ATOM 258 CA ASP A 16 -1.639 12.276 2.976 1.00 0.00 C ATOM 259 C ASP A 16 -2.276 11.138 3.775 1.00 0.00 C ATOM 260 O ASP A 16 -1.588 10.196 4.173 1.00 0.00 O ATOM 261 CB ASP A 16 -1.118 13.362 3.927 1.00 0.00 C ATOM 262 CG ASP A 16 -2.218 14.265 4.461 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.602 15.219 3.752 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.694 14.016 5.588 1.00 0.00 O ATOM 0 H ASP A 16 -2.825 13.813 2.173 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.796 11.873 2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.607 12.888 4.765 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.379 13.970 3.405 1.00 0.00 H new ATOM 269 N HIS A 17 -3.596 11.219 3.987 1.00 0.00 N ATOM 270 CA HIS A 17 -4.326 10.181 4.716 1.00 0.00 C ATOM 271 C HIS A 17 -4.107 8.813 4.062 1.00 0.00 C ATOM 272 O HIS A 17 -4.148 7.780 4.734 1.00 0.00 O ATOM 273 CB HIS A 17 -5.824 10.505 4.762 1.00 0.00 C ATOM 274 CG HIS A 17 -6.174 11.614 5.710 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.473 11.934 6.048 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.388 12.480 6.394 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.470 12.948 6.894 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.217 13.297 7.120 1.00 0.00 N ATOM 0 H HIS A 17 -4.177 11.992 3.663 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.944 10.149 5.736 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.159 10.776 3.761 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.372 9.607 5.049 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.309 12.520 6.372 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.344 13.413 7.327 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.914 14.052 7.735 1.00 0.00 H new ATOM 287 N LEU A 18 -3.853 8.822 2.750 1.00 0.00 N ATOM 288 CA LEU A 18 -3.601 7.598 1.999 1.00 0.00 C ATOM 289 C LEU A 18 -2.121 7.290 1.977 1.00 0.00 C ATOM 290 O LEU A 18 -1.721 6.180 2.266 1.00 0.00 O ATOM 291 CB LEU A 18 -4.065 7.734 0.559 1.00 0.00 C ATOM 292 CG LEU A 18 -5.554 7.943 0.358 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.947 9.367 0.708 1.00 0.00 C ATOM 294 CD2 LEU A 18 -5.914 7.626 -1.075 1.00 0.00 C ATOM 0 H LEU A 18 -3.817 9.672 2.187 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.153 6.798 2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.536 8.572 0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.767 6.837 0.016 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.103 7.274 1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.019 9.496 0.557 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.701 9.567 1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.404 10.062 0.068 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.984 7.775 -1.223 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.360 8.285 -1.744 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.659 6.589 -1.293 1.00 0.00 H new ATOM 306 N SER A 19 -1.321 8.286 1.600 1.00 0.00 N ATOM 307 CA SER A 19 0.133 8.132 1.510 1.00 0.00 C ATOM 308 C SER A 19 0.689 7.260 2.644 1.00 0.00 C ATOM 309 O SER A 19 1.567 6.425 2.415 1.00 0.00 O ATOM 310 CB SER A 19 0.814 9.506 1.508 1.00 0.00 C ATOM 311 OG SER A 19 2.224 9.382 1.583 1.00 0.00 O ATOM 0 H SER A 19 -1.657 9.216 1.350 1.00 0.00 H new ATOM 0 HA SER A 19 0.352 7.623 0.571 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.542 10.048 0.602 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.453 10.094 2.352 1.00 0.00 H new ATOM 0 HG SER A 19 2.631 10.273 1.578 1.00 0.00 H new ATOM 317 N LYS A 20 0.165 7.445 3.855 1.00 0.00 N ATOM 318 CA LYS A 20 0.601 6.658 5.008 1.00 0.00 C ATOM 319 C LYS A 20 -0.103 5.297 5.041 1.00 0.00 C ATOM 320 O LYS A 20 0.473 4.307 5.490 1.00 0.00 O ATOM 321 CB LYS A 20 0.326 7.421 6.307 1.00 0.00 C ATOM 322 CG LYS A 20 1.254 7.035 7.447 1.00 0.00 C ATOM 323 CD LYS A 20 1.228 8.069 8.562 1.00 0.00 C ATOM 324 CE LYS A 20 2.462 7.967 9.446 1.00 0.00 C ATOM 325 NZ LYS A 20 2.332 6.886 10.463 1.00 0.00 N ATOM 0 H LYS A 20 -0.560 8.131 4.063 1.00 0.00 H new ATOM 0 HA LYS A 20 1.674 6.488 4.915 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.422 8.490 6.118 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.705 7.242 6.612 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.960 6.063 7.844 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.271 6.931 7.070 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.169 9.069 8.131 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.333 7.930 9.168 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.338 7.778 8.825 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.628 8.920 9.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.194 6.851 11.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.511 7.079 11.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.200 5.973 9.984 1.00 0.00 H new ATOM 339 N HIS A 21 -1.349 5.259 4.555 1.00 0.00 N ATOM 340 CA HIS A 21 -2.135 4.025 4.523 1.00 0.00 C ATOM 341 C HIS A 21 -1.758 3.140 3.326 1.00 0.00 C ATOM 342 O HIS A 21 -1.842 1.925 3.415 1.00 0.00 O ATOM 343 CB HIS A 21 -3.639 4.359 4.502 1.00 0.00 C ATOM 344 CG HIS A 21 -4.502 3.353 3.790 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.523 2.648 4.389 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.494 2.962 2.491 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.093 1.871 3.454 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.505 2.026 2.281 1.00 0.00 N ATOM 0 H HIS A 21 -1.834 6.073 4.178 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.908 3.459 5.426 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.990 4.454 5.530 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.774 5.331 4.028 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.797 2.706 5.370 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.810 3.321 1.736 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.924 1.206 3.637 1.00 0.00 H new ATOM 356 N ILE A 22 -1.363 3.742 2.204 1.00 0.00 N ATOM 357 CA ILE A 22 -1.001 2.967 1.012 1.00 0.00 C ATOM 358 C ILE A 22 0.236 2.114 1.245 1.00 0.00 C ATOM 359 O ILE A 22 0.254 0.943 0.890 1.00 0.00 O ATOM 360 CB ILE A 22 -0.788 3.836 -0.250 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.150 5.179 0.092 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.107 4.046 -0.981 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.178 5.408 -0.595 1.00 0.00 C ATOM 0 H ILE A 22 -1.285 4.753 2.093 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.860 2.322 0.829 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.101 3.301 -0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.836 5.979 -0.185 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.007 5.240 1.171 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.939 4.659 -1.866 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.515 3.081 -1.281 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.813 4.549 -0.320 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.574 6.382 -0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.880 4.629 -0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.038 5.379 -1.676 1.00 0.00 H new ATOM 375 N THR A 23 1.264 2.699 1.837 1.00 0.00 N ATOM 376 CA THR A 23 2.503 1.970 2.105 1.00 0.00 C ATOM 377 C THR A 23 2.263 0.699 2.937 1.00 0.00 C ATOM 378 O THR A 23 3.074 -0.226 2.902 1.00 0.00 O ATOM 379 CB THR A 23 3.521 2.881 2.799 1.00 0.00 C ATOM 380 OG1 THR A 23 3.711 4.074 2.058 1.00 0.00 O ATOM 381 CG2 THR A 23 4.878 2.236 2.984 1.00 0.00 C ATOM 0 H THR A 23 1.270 3.672 2.142 1.00 0.00 H new ATOM 0 HA THR A 23 2.905 1.653 1.143 1.00 0.00 H new ATOM 0 HB THR A 23 3.099 3.087 3.783 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.996 4.709 2.272 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.549 2.936 3.481 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.774 1.338 3.593 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.289 1.968 2.011 1.00 0.00 H new ATOM 389 N LEU A 24 1.149 0.648 3.666 1.00 0.00 N ATOM 390 CA LEU A 24 0.809 -0.526 4.475 1.00 0.00 C ATOM 391 C LEU A 24 -0.312 -1.325 3.809 1.00 0.00 C ATOM 392 O LEU A 24 -0.284 -2.556 3.799 1.00 0.00 O ATOM 393 CB LEU A 24 0.374 -0.110 5.880 1.00 0.00 C ATOM 394 CG LEU A 24 -0.759 0.906 5.898 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.109 0.226 6.073 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.536 1.951 6.979 1.00 0.00 C ATOM 0 H LEU A 24 0.466 1.404 3.714 1.00 0.00 H new ATOM 0 HA LEU A 24 1.699 -1.150 4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.062 -0.997 6.431 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.232 0.307 6.407 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.764 1.412 4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.897 0.979 6.082 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.277 -0.466 5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.121 -0.323 7.015 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.360 2.665 6.970 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.489 1.463 7.953 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.401 2.476 6.790 1.00 0.00 H new ATOM 408 N HIS A 25 -1.299 -0.610 3.261 1.00 0.00 N ATOM 409 CA HIS A 25 -2.434 -1.239 2.599 1.00 0.00 C ATOM 410 C HIS A 25 -2.018 -1.855 1.267 1.00 0.00 C ATOM 411 O HIS A 25 -2.538 -2.904 0.882 1.00 0.00 O ATOM 412 CB HIS A 25 -3.594 -0.233 2.421 1.00 0.00 C ATOM 413 CG HIS A 25 -4.028 -0.014 1.003 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.846 1.058 0.187 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.757 -0.926 0.277 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.457 0.807 -1.031 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.992 -0.395 -0.927 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.330 0.410 3.266 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.793 -2.048 3.235 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.450 -0.583 2.998 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.293 0.725 2.846 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.082 -1.898 0.618 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.489 1.461 -1.890 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.517 -0.859 -1.669 1.00 0.00 H new ATOM 425 N GLU A 26 -1.059 -1.230 0.580 1.00 0.00 N ATOM 426 CA GLU A 26 -0.576 -1.771 -0.682 1.00 0.00 C ATOM 427 C GLU A 26 0.385 -2.933 -0.413 1.00 0.00 C ATOM 428 O GLU A 26 0.722 -3.690 -1.326 1.00 0.00 O ATOM 429 CB GLU A 26 0.090 -0.679 -1.534 1.00 0.00 C ATOM 430 CG GLU A 26 1.576 -0.488 -1.267 1.00 0.00 C ATOM 431 CD GLU A 26 2.140 0.740 -1.954 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.569 0.622 -3.120 1.00 0.00 O ATOM 433 OE2 GLU A 26 2.154 1.820 -1.324 1.00 0.00 O ATOM 0 H GLU A 26 -0.610 -0.362 0.874 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.426 -2.148 -1.251 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.048 -0.923 -2.587 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.423 0.266 -1.356 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.740 -0.406 -0.193 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.118 -1.371 -1.606 1.00 0.00 H new