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 13 MET CE :methyl -138:sc= -0.291 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HD1:sc= -2.31 K(o=-2.6,f=-3.4) USER MOD Set 2.1: A 5 CYS SG : rot 126:sc= -2.58 USER MOD Set 2.2: A 8 CYS SG : rot 180:sc= -1.25 USER MOD Set 2.3: A 21 HIS : no HD1:sc= -8.1! C(o=-24!,f=-27!) USER MOD Set 2.4: A 25 HIS :FLIP no HD1:sc= -12.1! C(o=-28!,f=-24!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 73:sc= 1.47 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 -10.171 11.183 -2.500 1.00 0.00 N ATOM 45 CA PHE A 3 -8.867 10.598 -2.791 1.00 0.00 C ATOM 46 C PHE A 3 -8.902 9.088 -2.580 1.00 0.00 C ATOM 47 O PHE A 3 -9.002 8.616 -1.449 1.00 0.00 O ATOM 48 CB PHE A 3 -7.799 11.233 -1.897 1.00 0.00 C ATOM 49 CG PHE A 3 -6.411 11.214 -2.479 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.776 10.014 -2.772 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.733 12.398 -2.714 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.494 9.998 -3.289 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.452 12.389 -3.229 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.830 11.188 -3.517 1.00 0.00 C ATOM 0 HA PHE A 3 -8.619 10.795 -3.834 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.080 12.266 -1.693 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.786 10.711 -0.940 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.290 9.081 -2.594 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.212 13.340 -2.492 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.013 9.058 -3.514 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.935 13.321 -3.407 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.828 11.180 -3.919 1.00 0.00 H new ATOM 64 N ALA A 4 -8.826 8.335 -3.673 1.00 0.00 N ATOM 65 CA ALA A 4 -8.850 6.885 -3.602 1.00 0.00 C ATOM 66 C ALA A 4 -7.465 6.303 -3.859 1.00 0.00 C ATOM 67 O ALA A 4 -6.805 6.660 -4.838 1.00 0.00 O ATOM 68 CB ALA A 4 -9.859 6.319 -4.591 1.00 0.00 C ATOM 0 H ALA A 4 -8.747 8.710 -4.618 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.155 6.601 -2.595 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.863 5.231 -4.524 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.852 6.701 -4.356 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.585 6.619 -5.602 1.00 0.00 H new ATOM 74 N CYS A 5 -7.028 5.404 -2.975 1.00 0.00 N ATOM 75 CA CYS A 5 -5.719 4.770 -3.107 1.00 0.00 C ATOM 76 C CYS A 5 -5.582 4.070 -4.460 1.00 0.00 C ATOM 77 O CYS A 5 -6.575 3.641 -5.050 1.00 0.00 O ATOM 78 CB CYS A 5 -5.497 3.757 -1.981 1.00 0.00 C ATOM 79 SG CYS A 5 -5.853 4.386 -0.325 1.00 0.00 S ATOM 0 H CYS A 5 -7.563 5.100 -2.161 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.963 5.553 -3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.123 2.884 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.461 3.419 -2.013 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.695 3.593 0.268 1.00 0.00 H new ATOM 85 N PRO A 6 -4.342 3.941 -4.968 1.00 0.00 N ATOM 86 CA PRO A 6 -4.078 3.285 -6.255 1.00 0.00 C ATOM 87 C PRO A 6 -4.390 1.785 -6.237 1.00 0.00 C ATOM 88 O PRO A 6 -4.494 1.159 -7.293 1.00 0.00 O ATOM 89 CB PRO A 6 -2.579 3.516 -6.477 1.00 0.00 C ATOM 90 CG PRO A 6 -2.020 3.734 -5.114 1.00 0.00 C ATOM 91 CD PRO A 6 -3.102 4.418 -4.327 1.00 0.00 C ATOM 0 HA PRO A 6 -4.710 3.691 -7.045 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.114 2.658 -6.962 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.403 4.379 -7.119 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.740 2.788 -4.651 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.120 4.348 -5.155 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.065 4.147 -3.272 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.013 5.503 -4.380 1.00 0.00 H new ATOM 99 N GLU A 7 -4.533 1.212 -5.037 1.00 0.00 N ATOM 100 CA GLU A 7 -4.823 -0.213 -4.900 1.00 0.00 C ATOM 101 C GLU A 7 -6.262 -0.465 -4.438 1.00 0.00 C ATOM 102 O GLU A 7 -6.950 -1.316 -5.006 1.00 0.00 O ATOM 103 CB GLU A 7 -3.833 -0.862 -3.929 1.00 0.00 C ATOM 104 CG GLU A 7 -3.904 -2.382 -3.904 1.00 0.00 C ATOM 105 CD GLU A 7 -4.532 -2.918 -2.630 1.00 0.00 C ATOM 106 OE1 GLU A 7 -5.778 -2.991 -2.566 1.00 0.00 O ATOM 107 OE2 GLU A 7 -3.778 -3.263 -1.697 1.00 0.00 O ATOM 0 H GLU A 7 -4.452 1.713 -4.152 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.713 -0.666 -5.885 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.821 -0.559 -4.200 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.021 -0.482 -2.925 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.480 -2.729 -4.762 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.899 -2.790 -4.009 1.00 0.00 H new ATOM 114 N CYS A 8 -6.719 0.259 -3.408 1.00 0.00 N ATOM 115 CA CYS A 8 -8.080 0.071 -2.898 1.00 0.00 C ATOM 116 C CYS A 8 -9.020 1.192 -3.306 1.00 0.00 C ATOM 117 O CYS A 8 -8.601 2.274 -3.722 1.00 0.00 O ATOM 118 CB CYS A 8 -8.104 -0.089 -1.373 1.00 0.00 C ATOM 119 SG CYS A 8 -7.726 1.412 -0.430 1.00 0.00 S ATOM 0 H CYS A 8 -6.175 0.970 -2.919 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.436 -0.852 -3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.091 -0.445 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.389 -0.863 -1.094 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.779 1.150 0.842 1.00 0.00 H new ATOM 125 N PRO A 9 -10.321 0.911 -3.178 1.00 0.00 N ATOM 126 CA PRO A 9 -11.391 1.845 -3.513 1.00 0.00 C ATOM 127 C PRO A 9 -11.705 2.835 -2.384 1.00 0.00 C ATOM 128 O PRO A 9 -12.436 3.804 -2.594 1.00 0.00 O ATOM 129 CB PRO A 9 -12.577 0.912 -3.756 1.00 0.00 C ATOM 130 CG PRO A 9 -12.337 -0.257 -2.855 1.00 0.00 C ATOM 131 CD PRO A 9 -10.841 -0.373 -2.682 1.00 0.00 C ATOM 0 HA PRO A 9 -11.131 2.480 -4.360 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.521 1.404 -3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.629 0.602 -4.800 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.827 -0.111 -1.893 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.748 -1.169 -3.287 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.572 -0.535 -1.638 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.438 -1.212 -3.249 1.00 0.00 H new ATOM 139 N LYS A 10 -11.151 2.586 -1.189 1.00 0.00 N ATOM 140 CA LYS A 10 -11.380 3.458 -0.037 1.00 0.00 C ATOM 141 C LYS A 10 -10.977 4.895 -0.348 1.00 0.00 C ATOM 142 O LYS A 10 -9.830 5.165 -0.711 1.00 0.00 O ATOM 143 CB LYS A 10 -10.602 2.957 1.185 1.00 0.00 C ATOM 144 CG LYS A 10 -11.455 2.820 2.437 1.00 0.00 C ATOM 145 CD LYS A 10 -11.580 4.145 3.178 1.00 0.00 C ATOM 146 CE LYS A 10 -12.901 4.836 2.873 1.00 0.00 C ATOM 147 NZ LYS A 10 -14.002 4.356 3.756 1.00 0.00 N ATOM 0 H LYS A 10 -10.543 1.789 -0.999 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.447 3.435 0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.158 1.990 0.951 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.781 3.644 1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.447 2.460 2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.015 2.073 3.098 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.499 3.971 4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.754 4.798 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.783 5.913 2.994 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.170 4.660 1.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.883 4.853 3.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.133 3.333 3.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.759 4.547 4.749 1.00 0.00 H new ATOM 161 N ARG A 11 -11.930 5.810 -0.199 1.00 0.00 N ATOM 162 CA ARG A 11 -11.687 7.225 -0.457 1.00 0.00 C ATOM 163 C ARG A 11 -11.397 7.970 0.844 1.00 0.00 C ATOM 164 O ARG A 11 -12.247 8.042 1.734 1.00 0.00 O ATOM 165 CB ARG A 11 -12.880 7.860 -1.183 1.00 0.00 C ATOM 166 CG ARG A 11 -14.225 7.614 -0.509 1.00 0.00 C ATOM 167 CD ARG A 11 -15.079 6.639 -1.306 1.00 0.00 C ATOM 168 NE ARG A 11 -16.418 6.487 -0.736 1.00 0.00 N ATOM 169 CZ ARG A 11 -16.719 5.657 0.267 1.00 0.00 C ATOM 170 NH1 ARG A 11 -15.777 4.906 0.832 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.970 5.581 0.710 1.00 0.00 N ATOM 0 H ARG A 11 -12.881 5.595 0.100 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.812 7.304 -1.102 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.715 8.935 -1.258 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.920 7.472 -2.201 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.063 7.221 0.495 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.756 8.559 -0.400 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.161 6.987 -2.336 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.586 5.667 -1.337 1.00 0.00 H new ATOM 0 HE ARG A 11 -17.171 7.051 -1.130 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.814 4.961 0.500 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.018 4.276 1.597 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.698 6.155 0.284 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.202 4.948 1.475 1.00 0.00 H new ATOM 185 N PHE A 12 -10.193 8.526 0.940 1.00 0.00 N ATOM 186 CA PHE A 12 -9.778 9.275 2.123 1.00 0.00 C ATOM 187 C PHE A 12 -10.054 10.767 1.916 1.00 0.00 C ATOM 188 O PHE A 12 -10.193 11.227 0.781 1.00 0.00 O ATOM 189 CB PHE A 12 -8.286 9.053 2.419 1.00 0.00 C ATOM 190 CG PHE A 12 -7.889 7.614 2.678 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.220 6.602 1.785 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.160 7.279 3.810 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.836 5.294 2.019 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.770 5.972 4.045 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.108 4.977 3.148 1.00 0.00 C ATOM 0 H PHE A 12 -9.484 8.472 0.209 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.352 8.915 2.977 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.705 9.428 1.577 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.011 9.651 3.288 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.785 6.840 0.896 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.893 8.049 4.518 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.106 4.519 1.317 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.201 5.730 4.930 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.804 3.957 3.329 1.00 0.00 H new ATOM 205 N MET A 13 -10.144 11.516 3.015 1.00 0.00 N ATOM 206 CA MET A 13 -10.419 12.953 2.940 1.00 0.00 C ATOM 207 C MET A 13 -9.159 13.773 2.631 1.00 0.00 C ATOM 208 O MET A 13 -9.259 14.905 2.156 1.00 0.00 O ATOM 209 CB MET A 13 -11.066 13.442 4.244 1.00 0.00 C ATOM 210 CG MET A 13 -10.111 13.522 5.426 1.00 0.00 C ATOM 211 SD MET A 13 -10.098 15.153 6.197 1.00 0.00 S ATOM 212 CE MET A 13 -10.498 14.737 7.892 1.00 0.00 C ATOM 0 H MET A 13 -10.032 11.156 3.963 1.00 0.00 H new ATOM 0 HA MET A 13 -11.113 13.105 2.114 1.00 0.00 H new ATOM 0 HB2 MET A 13 -11.498 14.428 4.074 1.00 0.00 H new ATOM 0 HB3 MET A 13 -11.888 12.774 4.501 1.00 0.00 H new ATOM 0 HG2 MET A 13 -10.394 12.775 6.168 1.00 0.00 H new ATOM 0 HG3 MET A 13 -9.104 13.274 5.092 1.00 0.00 H new ATOM 0 HE1 MET A 13 -11.209 15.462 8.287 1.00 0.00 H new ATOM 0 HE2 MET A 13 -10.938 13.741 7.928 1.00 0.00 H new ATOM 0 HE3 MET A 13 -9.590 14.754 8.495 1.00 0.00 H new ATOM 222 N ARG A 14 -7.977 13.206 2.899 1.00 0.00 N ATOM 223 CA ARG A 14 -6.715 13.905 2.643 1.00 0.00 C ATOM 224 C ARG A 14 -5.746 13.034 1.848 1.00 0.00 C ATOM 225 O ARG A 14 -5.823 11.806 1.891 1.00 0.00 O ATOM 226 CB ARG A 14 -6.057 14.325 3.961 1.00 0.00 C ATOM 227 CG ARG A 14 -6.890 15.295 4.784 1.00 0.00 C ATOM 228 CD ARG A 14 -6.133 15.778 6.013 1.00 0.00 C ATOM 229 NE ARG A 14 -5.200 16.862 5.695 1.00 0.00 N ATOM 230 CZ ARG A 14 -4.092 17.130 6.393 1.00 0.00 C ATOM 231 NH1 ARG A 14 -3.768 16.401 7.460 1.00 0.00 N ATOM 232 NH2 ARG A 14 -3.303 18.135 6.026 1.00 0.00 N ATOM 0 H ARG A 14 -7.869 12.270 3.291 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.948 14.792 2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.860 13.434 4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.092 14.783 3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.169 16.150 4.168 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.816 14.810 5.093 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.844 16.121 6.765 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.584 14.944 6.451 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.410 17.450 4.889 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.368 15.629 7.752 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.920 16.615 7.985 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.543 18.701 5.212 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.457 18.340 6.558 1.00 0.00 H new ATOM 246 N SER A 15 -4.824 13.688 1.135 1.00 0.00 N ATOM 247 CA SER A 15 -3.817 12.987 0.334 1.00 0.00 C ATOM 248 C SER A 15 -2.800 12.281 1.234 1.00 0.00 C ATOM 249 O SER A 15 -2.249 11.244 0.863 1.00 0.00 O ATOM 250 CB SER A 15 -3.101 13.971 -0.596 1.00 0.00 C ATOM 251 OG SER A 15 -2.188 13.299 -1.446 1.00 0.00 O ATOM 0 H SER A 15 -4.755 14.705 1.097 1.00 0.00 H new ATOM 0 HA SER A 15 -4.325 12.234 -0.268 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.835 14.507 -1.197 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.570 14.715 -0.003 1.00 0.00 H new ATOM 0 HG SER A 15 -2.683 12.802 -2.131 1.00 0.00 H new ATOM 257 N ASP A 16 -2.568 12.840 2.423 1.00 0.00 N ATOM 258 CA ASP A 16 -1.634 12.251 3.382 1.00 0.00 C ATOM 259 C ASP A 16 -2.297 11.094 4.131 1.00 0.00 C ATOM 260 O ASP A 16 -1.629 10.136 4.522 1.00 0.00 O ATOM 261 CB ASP A 16 -1.129 13.301 4.380 1.00 0.00 C ATOM 262 CG ASP A 16 -2.248 14.141 4.974 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.581 15.190 4.384 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.791 13.748 6.029 1.00 0.00 O ATOM 0 H ASP A 16 -3.014 13.699 2.744 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.779 11.870 2.824 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.591 12.800 5.185 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.416 13.957 3.880 1.00 0.00 H new ATOM 269 N HIS A 17 -3.620 11.191 4.316 1.00 0.00 N ATOM 270 CA HIS A 17 -4.389 10.155 5.005 1.00 0.00 C ATOM 271 C HIS A 17 -4.155 8.786 4.364 1.00 0.00 C ATOM 272 O HIS A 17 -4.048 7.777 5.064 1.00 0.00 O ATOM 273 CB HIS A 17 -5.881 10.501 4.981 1.00 0.00 C ATOM 274 CG HIS A 17 -6.296 11.445 6.069 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.614 11.728 6.355 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.558 12.172 6.943 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.669 12.589 7.355 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.436 12.874 7.729 1.00 0.00 N ATOM 0 H HIS A 17 -4.179 11.982 3.995 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.051 10.110 6.040 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.128 10.942 4.015 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.460 9.582 5.069 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.480 12.194 7.008 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.571 12.992 7.793 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.178 13.513 8.481 1.00 0.00 H new ATOM 287 N LEU A 18 -4.049 8.765 3.034 1.00 0.00 N ATOM 288 CA LEU A 18 -3.798 7.529 2.304 1.00 0.00 C ATOM 289 C LEU A 18 -2.307 7.299 2.171 1.00 0.00 C ATOM 290 O LEU A 18 -1.830 6.211 2.425 1.00 0.00 O ATOM 291 CB LEU A 18 -4.399 7.552 0.898 1.00 0.00 C ATOM 292 CG LEU A 18 -5.419 8.643 0.605 1.00 0.00 C ATOM 293 CD1 LEU A 18 -4.728 9.905 0.119 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.396 8.154 -0.438 1.00 0.00 C ATOM 0 H LEU A 18 -4.134 9.592 2.444 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.270 6.728 2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.583 7.648 0.182 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.872 6.587 0.715 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.956 8.878 1.524 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.474 10.673 -0.085 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.041 10.262 0.886 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.173 9.687 -0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.126 8.936 -0.647 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.858 7.906 -1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.910 7.267 -0.068 1.00 0.00 H new ATOM 306 N SER A 19 -1.587 8.337 1.743 1.00 0.00 N ATOM 307 CA SER A 19 -0.133 8.260 1.545 1.00 0.00 C ATOM 308 C SER A 19 0.553 7.350 2.570 1.00 0.00 C ATOM 309 O SER A 19 1.424 6.555 2.212 1.00 0.00 O ATOM 310 CB SER A 19 0.483 9.663 1.582 1.00 0.00 C ATOM 311 OG SER A 19 1.896 9.607 1.462 1.00 0.00 O ATOM 0 H SER A 19 -1.988 9.249 1.524 1.00 0.00 H new ATOM 0 HA SER A 19 0.033 7.816 0.563 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.070 10.266 0.773 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.214 10.156 2.516 1.00 0.00 H new ATOM 0 HG SER A 19 2.263 10.515 1.487 1.00 0.00 H new ATOM 317 N LYS A 20 0.152 7.451 3.836 1.00 0.00 N ATOM 318 CA LYS A 20 0.727 6.612 4.885 1.00 0.00 C ATOM 319 C LYS A 20 0.073 5.228 4.879 1.00 0.00 C ATOM 320 O LYS A 20 0.748 4.211 5.045 1.00 0.00 O ATOM 321 CB LYS A 20 0.556 7.272 6.255 1.00 0.00 C ATOM 322 CG LYS A 20 1.537 6.768 7.303 1.00 0.00 C ATOM 323 CD LYS A 20 1.221 7.331 8.680 1.00 0.00 C ATOM 324 CE LYS A 20 0.577 6.284 9.578 1.00 0.00 C ATOM 325 NZ LYS A 20 0.919 6.495 11.013 1.00 0.00 N ATOM 0 H LYS A 20 -0.564 8.101 4.159 1.00 0.00 H new ATOM 0 HA LYS A 20 1.793 6.496 4.687 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.676 8.350 6.147 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.460 7.098 6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.506 5.679 7.338 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.551 7.049 7.018 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.138 7.695 9.144 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.553 8.186 8.580 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.505 6.316 9.454 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.904 5.291 9.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.461 5.761 11.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.950 6.439 11.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.585 7.432 11.315 1.00 0.00 H new ATOM 339 N HIS A 21 -1.248 5.204 4.676 1.00 0.00 N ATOM 340 CA HIS A 21 -2.011 3.959 4.636 1.00 0.00 C ATOM 341 C HIS A 21 -1.721 3.149 3.363 1.00 0.00 C ATOM 342 O HIS A 21 -1.802 1.932 3.386 1.00 0.00 O ATOM 343 CB HIS A 21 -3.519 4.258 4.764 1.00 0.00 C ATOM 344 CG HIS A 21 -4.420 3.309 4.021 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.364 2.507 4.624 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.522 3.068 2.692 1.00 0.00 C ATOM 347 CE1 HIS A 21 -5.999 1.820 3.659 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.527 2.127 2.465 1.00 0.00 N ATOM 0 H HIS A 21 -1.812 6.042 4.536 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.697 3.348 5.482 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.789 4.241 5.820 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.706 5.270 4.404 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.919 3.533 1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.792 1.109 3.837 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.833 1.755 1.566 1.00 0.00 H new ATOM 356 N ILE A 22 -1.397 3.814 2.251 1.00 0.00 N ATOM 357 CA ILE A 22 -1.122 3.096 1.001 1.00 0.00 C ATOM 358 C ILE A 22 0.125 2.237 1.108 1.00 0.00 C ATOM 359 O ILE A 22 0.100 1.072 0.737 1.00 0.00 O ATOM 360 CB ILE A 22 -1.008 4.013 -0.243 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.360 5.355 0.088 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.379 4.229 -0.869 1.00 0.00 C ATOM 363 CD1 ILE A 22 0.959 5.579 -0.619 1.00 0.00 C ATOM 0 H ILE A 22 -1.319 4.829 2.188 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.995 2.460 0.854 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.361 3.507 -0.960 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.048 6.157 -0.180 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.201 5.417 1.165 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.283 4.875 -1.742 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.796 3.269 -1.173 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.041 4.698 -0.141 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.362 6.552 -0.337 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.663 4.798 -0.332 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.803 5.549 -1.697 1.00 0.00 H new ATOM 375 N THR A 23 1.208 2.803 1.615 1.00 0.00 N ATOM 376 CA THR A 23 2.456 2.055 1.762 1.00 0.00 C ATOM 377 C THR A 23 2.249 0.749 2.546 1.00 0.00 C ATOM 378 O THR A 23 2.968 -0.227 2.329 1.00 0.00 O ATOM 379 CB THR A 23 3.527 2.930 2.432 1.00 0.00 C ATOM 380 OG1 THR A 23 4.813 2.628 1.917 1.00 0.00 O ATOM 381 CG2 THR A 23 3.592 2.780 3.939 1.00 0.00 C ATOM 0 H THR A 23 1.253 3.772 1.931 1.00 0.00 H new ATOM 0 HA THR A 23 2.800 1.782 0.764 1.00 0.00 H new ATOM 0 HB THR A 23 3.233 3.955 2.205 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.482 3.196 2.354 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.372 3.430 4.336 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.632 3.058 4.374 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.819 1.744 4.192 1.00 0.00 H new ATOM 389 N LEU A 24 1.263 0.737 3.445 1.00 0.00 N ATOM 390 CA LEU A 24 0.958 -0.452 4.249 1.00 0.00 C ATOM 391 C LEU A 24 -0.195 -1.248 3.639 1.00 0.00 C ATOM 392 O LEU A 24 -0.137 -2.475 3.569 1.00 0.00 O ATOM 393 CB LEU A 24 0.604 -0.053 5.685 1.00 0.00 C ATOM 394 CG LEU A 24 -0.502 0.992 5.790 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.856 0.338 6.032 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.192 2.006 6.879 1.00 0.00 C ATOM 0 H LEU A 24 0.660 1.537 3.636 1.00 0.00 H new ATOM 0 HA LEU A 24 1.848 -1.081 4.260 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.299 -0.945 6.233 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.499 0.331 6.174 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.549 1.520 4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.624 1.108 6.102 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.089 -0.333 5.205 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.825 -0.230 6.962 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.996 2.740 6.933 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.103 1.495 7.837 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.746 2.512 6.649 1.00 0.00 H new ATOM 408 N HIS A 25 -1.245 -0.545 3.202 1.00 0.00 N ATOM 409 CA HIS A 25 -2.406 -1.190 2.601 1.00 0.00 C ATOM 410 C HIS A 25 -2.037 -1.798 1.246 1.00 0.00 C ATOM 411 O HIS A 25 -2.567 -2.844 0.869 1.00 0.00 O ATOM 412 CB HIS A 25 -3.589 -0.199 2.486 1.00 0.00 C ATOM 413 CG HIS A 25 -4.044 0.091 1.088 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.947 1.231 0.355 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.704 -0.817 0.293 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.537 1.028 -0.880 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.980 -0.216 -0.867 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.310 0.472 3.256 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.730 -2.003 3.250 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.432 -0.597 3.050 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.303 0.740 2.960 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.954 -1.833 0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.618 1.740 -1.688 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.470 -0.661 -1.643 1.00 0.00 H new ATOM 425 N GLU A 26 -1.096 -1.167 0.536 1.00 0.00 N ATOM 426 CA GLU A 26 -0.640 -1.687 -0.747 1.00 0.00 C ATOM 427 C GLU A 26 0.396 -2.786 -0.514 1.00 0.00 C ATOM 428 O GLU A 26 0.579 -3.666 -1.356 1.00 0.00 O ATOM 429 CB GLU A 26 -0.055 -0.568 -1.624 1.00 0.00 C ATOM 430 CG GLU A 26 1.408 -0.240 -1.338 1.00 0.00 C ATOM 431 CD GLU A 26 2.371 -1.023 -2.211 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.352 -0.825 -3.445 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.149 -1.832 -1.661 1.00 0.00 O ATOM 0 H GLU A 26 -0.641 -0.302 0.829 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.495 -2.106 -1.277 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.152 -0.856 -2.671 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.651 0.334 -1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.572 0.827 -1.491 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.624 -0.449 -0.290 1.00 0.00 H new