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 46:sc= -1.83 USER MOD Set 1.2: A 8 CYS SG : rot -129:sc= -3.35! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.4! C(o=-26!,f=-28!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.5! C(o=-29!,f=-26!) USER MOD Single : A 10 LYS NZ :NH3+ -106:sc= 0.778 (180deg=0.001) USER MOD Single : A 13 MET CE :methyl 159:sc= -0.0746 (180deg=-0.439) USER MOD Single : A 15 SER OG : rot -46:sc= 0.0552 USER MOD Single : A 17 HIS : no HD1:sc= -0.316 K(o=-0.32,f=-0.82) 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 84:sc= 0.00301 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.562 10.945 -2.558 1.00 0.00 N ATOM 45 CA PHE A 3 -9.270 10.401 -2.967 1.00 0.00 C ATOM 46 C PHE A 3 -9.166 8.920 -2.609 1.00 0.00 C ATOM 47 O PHE A 3 -9.316 8.541 -1.446 1.00 0.00 O ATOM 48 CB PHE A 3 -8.129 11.182 -2.308 1.00 0.00 C ATOM 49 CG PHE A 3 -6.755 10.774 -2.771 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.532 10.361 -4.076 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.685 10.798 -1.892 1.00 0.00 C ATOM 52 CE1 PHE A 3 -5.270 9.979 -4.491 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.422 10.418 -2.299 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.213 10.006 -3.600 1.00 0.00 C ATOM 0 HA PHE A 3 -9.188 10.501 -4.049 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.267 12.244 -2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.190 11.051 -1.228 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.354 10.338 -4.776 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.841 11.119 -0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.110 9.660 -5.510 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.598 10.443 -1.601 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.227 9.706 -3.921 1.00 0.00 H new ATOM 64 N ALA A 4 -8.906 8.093 -3.618 1.00 0.00 N ATOM 65 CA ALA A 4 -8.778 6.658 -3.423 1.00 0.00 C ATOM 66 C ALA A 4 -7.362 6.177 -3.722 1.00 0.00 C ATOM 67 O ALA A 4 -6.708 6.672 -4.642 1.00 0.00 O ATOM 68 CB ALA A 4 -9.787 5.914 -4.289 1.00 0.00 C ATOM 0 H ALA A 4 -8.780 8.398 -4.583 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.986 6.444 -2.375 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.679 4.841 -4.132 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.797 6.221 -4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.608 6.147 -5.339 1.00 0.00 H new ATOM 74 N CYS A 5 -6.895 5.206 -2.934 1.00 0.00 N ATOM 75 CA CYS A 5 -5.556 4.647 -3.104 1.00 0.00 C ATOM 76 C CYS A 5 -5.401 3.997 -4.477 1.00 0.00 C ATOM 77 O CYS A 5 -6.382 3.567 -5.087 1.00 0.00 O ATOM 78 CB CYS A 5 -5.278 3.602 -2.020 1.00 0.00 C ATOM 79 SG CYS A 5 -5.533 4.191 -0.332 1.00 0.00 S ATOM 0 H CYS A 5 -7.428 4.791 -2.170 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.841 5.466 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.921 2.739 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.249 3.258 -2.120 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.661 4.834 -0.262 1.00 0.00 H new ATOM 85 N PRO A 6 -4.155 3.899 -4.977 1.00 0.00 N ATOM 86 CA PRO A 6 -3.872 3.275 -6.276 1.00 0.00 C ATOM 87 C PRO A 6 -4.267 1.796 -6.298 1.00 0.00 C ATOM 88 O PRO A 6 -4.452 1.211 -7.367 1.00 0.00 O ATOM 89 CB PRO A 6 -2.352 3.422 -6.433 1.00 0.00 C ATOM 90 CG PRO A 6 -1.953 4.470 -5.451 1.00 0.00 C ATOM 91 CD PRO A 6 -2.928 4.365 -4.315 1.00 0.00 C ATOM 0 HA PRO A 6 -4.438 3.742 -7.082 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.843 2.480 -6.231 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.088 3.715 -7.449 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.932 4.312 -5.105 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.986 5.461 -5.903 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.588 3.662 -3.554 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.076 5.325 -3.819 1.00 0.00 H new ATOM 99 N GLU A 7 -4.386 1.196 -5.108 1.00 0.00 N ATOM 100 CA GLU A 7 -4.750 -0.209 -4.982 1.00 0.00 C ATOM 101 C GLU A 7 -6.228 -0.383 -4.617 1.00 0.00 C ATOM 102 O GLU A 7 -6.945 -1.129 -5.287 1.00 0.00 O ATOM 103 CB GLU A 7 -3.865 -0.886 -3.933 1.00 0.00 C ATOM 104 CG GLU A 7 -2.452 -1.179 -4.416 1.00 0.00 C ATOM 105 CD GLU A 7 -2.422 -2.088 -5.631 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.382 -3.322 -5.447 1.00 0.00 O ATOM 107 OE2 GLU A 7 -2.437 -1.564 -6.765 1.00 0.00 O ATOM 0 H GLU A 7 -4.233 1.670 -4.218 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.592 -0.682 -5.951 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.812 -0.249 -3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.334 -1.820 -3.624 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.954 -0.240 -4.658 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.885 -1.642 -3.608 1.00 0.00 H new ATOM 114 N CYS A 8 -6.679 0.292 -3.551 1.00 0.00 N ATOM 115 CA CYS A 8 -8.074 0.177 -3.117 1.00 0.00 C ATOM 116 C CYS A 8 -8.904 1.401 -3.463 1.00 0.00 C ATOM 117 O CYS A 8 -8.387 2.482 -3.745 1.00 0.00 O ATOM 118 CB CYS A 8 -8.181 -0.093 -1.614 1.00 0.00 C ATOM 119 SG CYS A 8 -7.679 1.284 -0.551 1.00 0.00 S ATOM 0 H CYS A 8 -6.106 0.915 -2.982 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.477 -0.673 -3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.213 -0.355 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.568 -0.961 -1.372 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.819 0.862 0.328 1.00 0.00 H new ATOM 125 N PRO A 9 -10.227 1.211 -3.431 1.00 0.00 N ATOM 126 CA PRO A 9 -11.210 2.250 -3.725 1.00 0.00 C ATOM 127 C PRO A 9 -11.571 3.114 -2.506 1.00 0.00 C ATOM 128 O PRO A 9 -12.395 4.024 -2.612 1.00 0.00 O ATOM 129 CB PRO A 9 -12.418 1.427 -4.168 1.00 0.00 C ATOM 130 CG PRO A 9 -12.332 0.169 -3.364 1.00 0.00 C ATOM 131 CD PRO A 9 -10.866 -0.072 -3.091 1.00 0.00 C ATOM 0 HA PRO A 9 -10.843 2.967 -4.459 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.351 1.957 -3.976 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.384 1.217 -5.237 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.888 0.267 -2.432 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.767 -0.669 -3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.693 -0.341 -2.049 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.475 -0.887 -3.700 1.00 0.00 H new ATOM 139 N LYS A 10 -10.961 2.818 -1.352 1.00 0.00 N ATOM 140 CA LYS A 10 -11.225 3.558 -0.117 1.00 0.00 C ATOM 141 C LYS A 10 -11.040 5.060 -0.310 1.00 0.00 C ATOM 142 O LYS A 10 -9.976 5.515 -0.733 1.00 0.00 O ATOM 143 CB LYS A 10 -10.306 3.071 1.006 1.00 0.00 C ATOM 144 CG LYS A 10 -10.885 1.924 1.819 1.00 0.00 C ATOM 145 CD LYS A 10 -10.965 2.270 3.299 1.00 0.00 C ATOM 146 CE LYS A 10 -9.583 2.343 3.935 1.00 0.00 C ATOM 147 NZ LYS A 10 -9.341 3.657 4.595 1.00 0.00 N ATOM 0 H LYS A 10 -10.278 2.067 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.264 3.373 0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.356 2.755 0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.091 3.905 1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.880 1.680 1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.268 1.035 1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.474 3.226 3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.565 1.521 3.816 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.479 1.544 4.669 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.823 2.175 3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.685 4.220 4.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.242 4.167 4.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.927 3.502 5.536 1.00 0.00 H new ATOM 161 N ARG A 11 -12.081 5.821 0.016 1.00 0.00 N ATOM 162 CA ARG A 11 -12.040 7.277 -0.104 1.00 0.00 C ATOM 163 C ARG A 11 -11.680 7.910 1.236 1.00 0.00 C ATOM 164 O ARG A 11 -12.418 7.778 2.215 1.00 0.00 O ATOM 165 CB ARG A 11 -13.383 7.828 -0.608 1.00 0.00 C ATOM 166 CG ARG A 11 -14.598 7.279 0.128 1.00 0.00 C ATOM 167 CD ARG A 11 -15.334 6.242 -0.706 1.00 0.00 C ATOM 168 NE ARG A 11 -16.411 5.596 0.046 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.627 6.123 0.221 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.932 7.311 -0.297 1.00 0.00 N ATOM 171 NH2 ARG A 11 -18.541 5.458 0.917 1.00 0.00 N ATOM 0 H ARG A 11 -12.966 5.453 0.366 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.272 7.534 -0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.376 8.914 -0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.481 7.600 -1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.282 6.832 1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.275 8.097 0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.748 6.719 -1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.628 5.486 -1.050 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.221 4.685 0.463 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.235 7.828 -0.833 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.863 7.704 -0.158 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.315 4.547 1.317 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -19.470 5.858 1.052 1.00 0.00 H new ATOM 185 N PHE A 12 -10.538 8.593 1.274 1.00 0.00 N ATOM 186 CA PHE A 12 -10.072 9.247 2.495 1.00 0.00 C ATOM 187 C PHE A 12 -10.438 10.734 2.477 1.00 0.00 C ATOM 188 O PHE A 12 -11.204 11.181 1.621 1.00 0.00 O ATOM 189 CB PHE A 12 -8.555 9.092 2.651 1.00 0.00 C ATOM 190 CG PHE A 12 -8.046 7.667 2.648 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.317 6.805 1.593 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.272 7.200 3.700 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.831 5.511 1.592 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.781 5.907 3.701 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.061 5.061 2.647 1.00 0.00 C ATOM 0 H PHE A 12 -9.918 8.708 0.473 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.563 8.767 3.342 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.066 9.637 1.843 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.252 9.566 3.584 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.915 7.150 0.763 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.050 7.855 4.530 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.053 4.852 0.766 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.178 5.559 4.527 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.679 4.051 2.647 1.00 0.00 H new ATOM 205 N MET A 13 -9.887 11.494 3.424 1.00 0.00 N ATOM 206 CA MET A 13 -10.155 12.928 3.516 1.00 0.00 C ATOM 207 C MET A 13 -9.057 13.754 2.839 1.00 0.00 C ATOM 208 O MET A 13 -9.346 14.763 2.195 1.00 0.00 O ATOM 209 CB MET A 13 -10.296 13.346 4.983 1.00 0.00 C ATOM 210 CG MET A 13 -11.634 13.993 5.307 1.00 0.00 C ATOM 211 SD MET A 13 -12.954 12.785 5.532 1.00 0.00 S ATOM 212 CE MET A 13 -12.481 12.045 7.094 1.00 0.00 C ATOM 0 H MET A 13 -9.252 11.139 4.139 1.00 0.00 H new ATOM 0 HA MET A 13 -11.091 13.124 2.992 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.164 12.469 5.616 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.495 14.043 5.232 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.534 14.590 6.214 1.00 0.00 H new ATOM 0 HG3 MET A 13 -11.906 14.677 4.503 1.00 0.00 H new ATOM 0 HE1 MET A 13 -13.350 11.569 7.549 1.00 0.00 H new ATOM 0 HE2 MET A 13 -11.706 11.298 6.923 1.00 0.00 H new ATOM 0 HE3 MET A 13 -12.099 12.817 7.762 1.00 0.00 H new ATOM 222 N ARG A 14 -7.799 13.326 2.992 1.00 0.00 N ATOM 223 CA ARG A 14 -6.664 14.039 2.397 1.00 0.00 C ATOM 224 C ARG A 14 -5.676 13.074 1.747 1.00 0.00 C ATOM 225 O ARG A 14 -5.680 11.880 2.039 1.00 0.00 O ATOM 226 CB ARG A 14 -5.943 14.873 3.460 1.00 0.00 C ATOM 227 CG ARG A 14 -6.762 16.042 3.984 1.00 0.00 C ATOM 228 CD ARG A 14 -7.160 15.835 5.437 1.00 0.00 C ATOM 229 NE ARG A 14 -7.659 17.065 6.052 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.893 17.547 5.874 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.763 16.910 5.093 1.00 0.00 N ATOM 232 NH2 ARG A 14 -9.257 18.672 6.480 1.00 0.00 N ATOM 0 H ARG A 14 -7.542 12.493 3.521 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.059 14.698 1.623 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.675 14.226 4.295 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.012 15.253 3.040 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.186 16.962 3.891 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.657 16.163 3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.928 15.064 5.496 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.300 15.472 6.000 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.025 17.588 6.655 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.490 16.046 4.624 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.702 17.286 4.963 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.595 19.166 7.079 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.198 19.042 6.346 1.00 0.00 H new ATOM 246 N SER A 15 -4.828 13.609 0.866 1.00 0.00 N ATOM 247 CA SER A 15 -3.824 12.802 0.170 1.00 0.00 C ATOM 248 C SER A 15 -2.903 12.085 1.156 1.00 0.00 C ATOM 249 O SER A 15 -2.591 10.907 0.974 1.00 0.00 O ATOM 250 CB SER A 15 -2.996 13.676 -0.777 1.00 0.00 C ATOM 251 OG SER A 15 -3.670 13.875 -2.007 1.00 0.00 O ATOM 0 H SER A 15 -4.817 14.598 0.618 1.00 0.00 H new ATOM 0 HA SER A 15 -4.353 12.047 -0.411 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.797 14.639 -0.307 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.030 13.205 -0.960 1.00 0.00 H new ATOM 0 HG SER A 15 -4.019 13.018 -2.331 1.00 0.00 H new ATOM 257 N ASP A 16 -2.477 12.797 2.202 1.00 0.00 N ATOM 258 CA ASP A 16 -1.597 12.218 3.220 1.00 0.00 C ATOM 259 C ASP A 16 -2.284 11.064 3.952 1.00 0.00 C ATOM 260 O ASP A 16 -1.626 10.098 4.343 1.00 0.00 O ATOM 261 CB ASP A 16 -1.132 13.283 4.222 1.00 0.00 C ATOM 262 CG ASP A 16 -2.258 14.176 4.715 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.670 15.085 3.964 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.722 13.970 5.855 1.00 0.00 O ATOM 0 H ASP A 16 -2.726 13.772 2.366 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.719 11.825 2.707 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.668 12.790 5.076 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.365 13.901 3.755 1.00 0.00 H new ATOM 269 N HIS A 17 -3.611 11.156 4.117 1.00 0.00 N ATOM 270 CA HIS A 17 -4.377 10.098 4.781 1.00 0.00 C ATOM 271 C HIS A 17 -4.156 8.757 4.076 1.00 0.00 C ATOM 272 O HIS A 17 -4.170 7.703 4.712 1.00 0.00 O ATOM 273 CB HIS A 17 -5.873 10.435 4.800 1.00 0.00 C ATOM 274 CG HIS A 17 -6.246 11.506 5.782 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.544 11.732 6.191 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.486 12.416 6.435 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.564 12.736 7.050 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.329 13.167 7.215 1.00 0.00 N ATOM 0 H HIS A 17 -4.171 11.948 3.801 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.025 10.023 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.176 10.750 3.802 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.435 9.531 5.033 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.415 12.530 6.357 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.443 13.136 7.535 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.046 13.935 7.824 1.00 0.00 H new ATOM 287 N LEU A 18 -3.928 8.815 2.759 1.00 0.00 N ATOM 288 CA LEU A 18 -3.677 7.619 1.963 1.00 0.00 C ATOM 289 C LEU A 18 -2.196 7.321 1.931 1.00 0.00 C ATOM 290 O LEU A 18 -1.786 6.210 2.202 1.00 0.00 O ATOM 291 CB LEU A 18 -4.152 7.799 0.527 1.00 0.00 C ATOM 292 CG LEU A 18 -5.641 8.048 0.345 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.000 9.455 0.782 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.026 7.822 -1.104 1.00 0.00 C ATOM 0 H LEU A 18 -3.913 9.684 2.225 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.226 6.799 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.607 8.634 0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.881 6.908 -0.039 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.197 7.348 0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.069 9.617 0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.745 9.586 1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.444 10.175 0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.094 8.002 -1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.466 8.507 -1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.796 6.795 -1.386 1.00 0.00 H new ATOM 306 N SER A 19 -1.403 8.330 1.572 1.00 0.00 N ATOM 307 CA SER A 19 0.052 8.187 1.480 1.00 0.00 C ATOM 308 C SER A 19 0.621 7.331 2.617 1.00 0.00 C ATOM 309 O SER A 19 1.522 6.520 2.398 1.00 0.00 O ATOM 310 CB SER A 19 0.722 9.566 1.461 1.00 0.00 C ATOM 311 OG SER A 19 2.136 9.451 1.450 1.00 0.00 O ATOM 0 H SER A 19 -1.746 9.262 1.338 1.00 0.00 H new ATOM 0 HA SER A 19 0.270 7.670 0.546 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.393 10.121 0.582 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.408 10.137 2.334 1.00 0.00 H new ATOM 0 HG SER A 19 2.537 10.345 1.436 1.00 0.00 H new ATOM 317 N LYS A 20 0.082 7.502 3.825 1.00 0.00 N ATOM 318 CA LYS A 20 0.529 6.728 4.980 1.00 0.00 C ATOM 319 C LYS A 20 -0.161 5.362 5.024 1.00 0.00 C ATOM 320 O LYS A 20 0.421 4.381 5.486 1.00 0.00 O ATOM 321 CB LYS A 20 0.253 7.498 6.276 1.00 0.00 C ATOM 322 CG LYS A 20 0.926 6.897 7.502 1.00 0.00 C ATOM 323 CD LYS A 20 2.435 7.077 7.456 1.00 0.00 C ATOM 324 CE LYS A 20 3.134 6.196 8.481 1.00 0.00 C ATOM 325 NZ LYS A 20 3.245 6.865 9.808 1.00 0.00 N ATOM 0 H LYS A 20 -0.663 8.169 4.027 1.00 0.00 H new ATOM 0 HA LYS A 20 1.603 6.567 4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.591 8.527 6.155 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.823 7.534 6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.530 7.367 8.402 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.687 5.835 7.565 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.801 6.836 6.458 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.684 8.122 7.643 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.584 5.261 8.591 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.130 5.939 8.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.727 6.231 10.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.792 7.744 9.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.294 7.087 10.165 1.00 0.00 H new ATOM 339 N HIS A 21 -1.405 5.308 4.534 1.00 0.00 N ATOM 340 CA HIS A 21 -2.176 4.066 4.513 1.00 0.00 C ATOM 341 C HIS A 21 -1.788 3.180 3.322 1.00 0.00 C ATOM 342 O HIS A 21 -1.836 1.963 3.424 1.00 0.00 O ATOM 343 CB HIS A 21 -3.684 4.384 4.488 1.00 0.00 C ATOM 344 CG HIS A 21 -4.535 3.366 3.777 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.573 2.678 4.367 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.497 2.949 2.488 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.122 1.883 3.434 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.507 2.013 2.274 1.00 0.00 N ATOM 0 H HIS A 21 -1.897 6.113 4.147 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.945 3.508 5.420 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.038 4.478 5.515 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.828 5.353 4.011 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.871 2.758 5.339 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.793 3.289 1.743 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.958 1.223 3.610 1.00 0.00 H new ATOM 356 N ILE A 22 -1.425 3.785 2.190 1.00 0.00 N ATOM 357 CA ILE A 22 -1.058 3.015 0.998 1.00 0.00 C ATOM 358 C ILE A 22 0.180 2.166 1.224 1.00 0.00 C ATOM 359 O ILE A 22 0.182 0.987 0.901 1.00 0.00 O ATOM 360 CB ILE A 22 -0.851 3.892 -0.262 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.202 5.227 0.089 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.176 4.120 -0.978 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.140 5.442 -0.578 1.00 0.00 C ATOM 0 H ILE A 22 -1.377 4.797 2.072 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.913 2.364 0.816 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.177 3.357 -0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.875 6.035 -0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.075 5.287 1.170 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.011 4.738 -1.861 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.596 3.161 -1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.870 4.625 -0.306 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.542 6.411 -0.283 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.829 4.655 -0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.017 5.415 -1.661 1.00 0.00 H new ATOM 375 N THR A 23 1.229 2.758 1.772 1.00 0.00 N ATOM 376 CA THR A 23 2.469 2.023 2.026 1.00 0.00 C ATOM 377 C THR A 23 2.215 0.724 2.805 1.00 0.00 C ATOM 378 O THR A 23 2.937 -0.257 2.625 1.00 0.00 O ATOM 379 CB THR A 23 3.471 2.910 2.774 1.00 0.00 C ATOM 380 OG1 THR A 23 3.774 4.070 2.019 1.00 0.00 O ATOM 381 CG2 THR A 23 4.781 2.213 3.084 1.00 0.00 C ATOM 0 H THR A 23 1.252 3.739 2.050 1.00 0.00 H new ATOM 0 HA THR A 23 2.891 1.747 1.060 1.00 0.00 H new ATOM 0 HB THR A 23 2.982 3.163 3.715 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.091 4.754 2.181 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.442 2.899 3.614 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.590 1.340 3.707 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.255 1.898 2.154 1.00 0.00 H new ATOM 389 N LEU A 24 1.186 0.716 3.655 1.00 0.00 N ATOM 390 CA LEU A 24 0.840 -0.473 4.443 1.00 0.00 C ATOM 391 C LEU A 24 -0.280 -1.271 3.772 1.00 0.00 C ATOM 392 O LEU A 24 -0.227 -2.500 3.720 1.00 0.00 O ATOM 393 CB LEU A 24 0.414 -0.074 5.858 1.00 0.00 C ATOM 394 CG LEU A 24 -0.717 0.951 5.905 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.065 0.272 6.092 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.474 1.981 6.997 1.00 0.00 C ATOM 0 H LEU A 24 0.577 1.518 3.817 1.00 0.00 H new ATOM 0 HA LEU A 24 1.728 -1.103 4.501 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.102 -0.968 6.397 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.278 0.330 6.385 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.734 1.471 4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.851 1.026 6.122 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.247 -0.410 5.261 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.064 -0.288 7.027 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.294 2.699 7.009 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.416 1.480 7.963 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.463 2.503 6.803 1.00 0.00 H new ATOM 408 N HIS A 25 -1.293 -0.564 3.259 1.00 0.00 N ATOM 409 CA HIS A 25 -2.423 -1.206 2.591 1.00 0.00 C ATOM 410 C HIS A 25 -1.976 -1.838 1.270 1.00 0.00 C ATOM 411 O HIS A 25 -2.530 -2.850 0.842 1.00 0.00 O ATOM 412 CB HIS A 25 -3.580 -0.202 2.390 1.00 0.00 C ATOM 413 CG HIS A 25 -4.026 -0.010 0.973 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.869 1.056 0.143 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.760 -0.936 0.268 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.500 0.789 -1.060 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.022 -0.418 -0.935 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.350 0.454 3.295 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.798 -2.008 3.226 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.434 -0.535 2.980 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.274 0.764 2.791 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.069 -1.908 0.624 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.554 1.435 -1.924 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.556 -0.893 -1.663 1.00 0.00 H new ATOM 425 N GLU A 26 -0.947 -1.258 0.646 1.00 0.00 N ATOM 426 CA GLU A 26 -0.408 -1.796 -0.596 1.00 0.00 C ATOM 427 C GLU A 26 0.661 -2.846 -0.288 1.00 0.00 C ATOM 428 O GLU A 26 0.945 -3.714 -1.115 1.00 0.00 O ATOM 429 CB GLU A 26 0.171 -0.675 -1.476 1.00 0.00 C ATOM 430 CG GLU A 26 1.601 -0.275 -1.124 1.00 0.00 C ATOM 431 CD GLU A 26 2.643 -1.042 -1.918 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.659 -0.912 -3.161 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.444 -1.771 -1.296 1.00 0.00 O ATOM 0 H GLU A 26 -0.475 -0.419 0.983 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.219 -2.269 -1.150 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.142 -0.995 -2.518 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.470 0.203 -1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.729 0.793 -1.303 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.768 -0.442 -0.060 1.00 0.00 H new