USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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: X 16 LYS NZ :NH3+ -127:sc= -0.897 (180deg=-4.51!) USER MOD Set 1.2: X 20 LYS NZ :NH3+ -132:sc= 0 (180deg=0) USER MOD Single : X 5 LYS NZ :NH3+ 165:sc= -0.0178 (180deg=-0.265) USER MOD Single : X 8 LYS NZ :NH3+ -127:sc= 0 (180deg=-1.38) USER MOD Single : X 9 LYS NZ :NH3+ 161:sc= -0.0659 (180deg=-0.556) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN :FLIP amide:sc= -1.72! C(o=-6.8!,f=-1.7!) USER MOD Single : X 15 LYS NZ :NH3+ -167:sc= -3.78! (180deg=-4.03) USER MOD Single : X 17 LYS NZ :NH3+ 157:sc= -0.145 (180deg=-0.779) USER MOD ----------------------------------------------------------------- ATOM 74 N LYS X 5 59.582 10.154 -1.322 1.00 0.00 N ATOM 75 CA LYS X 5 58.864 9.590 -0.187 1.00 0.00 C ATOM 76 C LYS X 5 58.152 8.311 -0.597 1.00 0.00 C ATOM 77 O LYS X 5 57.156 7.922 0.015 1.00 0.00 O ATOM 78 CB LYS X 5 57.838 10.599 0.326 1.00 0.00 C ATOM 79 CG LYS X 5 58.537 11.923 0.640 1.00 0.00 C ATOM 80 CD LYS X 5 57.500 12.955 1.086 1.00 0.00 C ATOM 81 CE LYS X 5 58.212 14.248 1.491 1.00 0.00 C ATOM 82 NZ LYS X 5 58.815 14.881 0.284 1.00 0.00 N ATOM 0 HA LYS X 5 59.580 9.362 0.602 1.00 0.00 H new ATOM 0 HB2 LYS X 5 57.060 10.755 -0.421 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.348 10.213 1.220 1.00 0.00 H new ATOM 0 HG2 LYS X 5 59.280 11.777 1.424 1.00 0.00 H new ATOM 0 HG3 LYS X 5 59.069 12.283 -0.241 1.00 0.00 H new ATOM 0 HD2 LYS X 5 56.796 13.152 0.278 1.00 0.00 H new ATOM 0 HD3 LYS X 5 56.922 12.567 1.925 1.00 0.00 H new ATOM 0 HE2 LYS X 5 57.506 14.933 1.960 1.00 0.00 H new ATOM 0 HE3 LYS X 5 58.986 14.034 2.228 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 59.073 15.865 0.500 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 59.666 14.353 0.004 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 58.127 14.867 -0.496 1.00 0.00 H new ATOM 96 N ILE X 6 58.653 7.665 -1.647 1.00 0.00 N ATOM 97 CA ILE X 6 58.032 6.438 -2.136 1.00 0.00 C ATOM 98 C ILE X 6 56.539 6.694 -2.338 1.00 0.00 C ATOM 99 O ILE X 6 55.702 5.842 -2.042 1.00 0.00 O ATOM 100 CB ILE X 6 58.219 5.255 -1.137 1.00 0.00 C ATOM 101 CG1 ILE X 6 59.636 5.273 -0.517 1.00 0.00 C ATOM 102 CG2 ILE X 6 57.983 3.913 -1.850 1.00 0.00 C ATOM 103 CD1 ILE X 6 60.700 4.852 -1.540 1.00 0.00 C ATOM 0 H ILE X 6 59.476 7.966 -2.169 1.00 0.00 H new ATOM 0 HA ILE X 6 58.512 6.160 -3.074 1.00 0.00 H new ATOM 0 HB ILE X 6 57.488 5.372 -0.337 1.00 0.00 H new ATOM 0 HG12 ILE X 6 59.860 6.274 -0.147 1.00 0.00 H new ATOM 0 HG13 ILE X 6 59.668 4.601 0.341 1.00 0.00 H new ATOM 0 HG21 ILE X 6 58.117 3.096 -1.141 1.00 0.00 H new ATOM 0 HG22 ILE X 6 56.969 3.886 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE X 6 58.696 3.805 -2.667 1.00 0.00 H new ATOM 0 HD11 ILE X 6 61.684 4.875 -1.072 1.00 0.00 H new ATOM 0 HD12 ILE X 6 60.489 3.842 -1.890 1.00 0.00 H new ATOM 0 HD13 ILE X 6 60.684 5.540 -2.386 1.00 0.00 H new ATOM 115 N ARG X 7 56.232 7.897 -2.819 1.00 0.00 N ATOM 116 CA ARG X 7 54.852 8.312 -3.042 1.00 0.00 C ATOM 117 C ARG X 7 54.130 8.440 -1.713 1.00 0.00 C ATOM 118 O ARG X 7 53.055 7.869 -1.534 1.00 0.00 O ATOM 119 CB ARG X 7 54.100 7.314 -3.934 1.00 0.00 C ATOM 120 CG ARG X 7 54.964 6.943 -5.144 1.00 0.00 C ATOM 121 CD ARG X 7 54.108 6.203 -6.175 1.00 0.00 C ATOM 122 NE ARG X 7 54.971 5.742 -7.299 1.00 0.00 N ATOM 123 CZ ARG X 7 55.952 4.911 -7.071 1.00 0.00 C ATOM 124 NH1 ARG X 7 57.171 5.234 -7.404 1.00 0.00 N ATOM 125 NH2 ARG X 7 55.711 3.757 -6.510 1.00 0.00 N ATOM 0 H ARG X 7 56.926 8.604 -3.062 1.00 0.00 H new ATOM 0 HA ARG X 7 54.874 9.276 -3.550 1.00 0.00 H new ATOM 0 HB2 ARG X 7 53.853 6.418 -3.364 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.158 7.749 -4.268 1.00 0.00 H new ATOM 0 HG2 ARG X 7 55.391 7.842 -5.588 1.00 0.00 H new ATOM 0 HG3 ARG X 7 55.798 6.315 -4.830 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.614 5.351 -5.709 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.323 6.860 -6.551 1.00 0.00 H new ATOM 0 HE ARG X 7 54.795 6.076 -8.247 1.00 0.00 H new ATOM 0 HH11 ARG X 7 57.358 6.136 -7.842 1.00 0.00 H new ATOM 0 HH12 ARG X 7 57.937 4.585 -7.226 1.00 0.00 H new ATOM 0 HH21 ARG X 7 54.757 3.505 -6.250 1.00 0.00 H new ATOM 0 HH22 ARG X 7 56.476 3.107 -6.331 1.00 0.00 H new ATOM 139 N LYS X 8 54.724 9.177 -0.777 1.00 0.00 N ATOM 140 CA LYS X 8 54.098 9.338 0.525 1.00 0.00 C ATOM 141 C LYS X 8 53.958 8.020 1.224 1.00 0.00 C ATOM 142 O LYS X 8 54.736 7.091 1.002 1.00 0.00 O ATOM 143 CB LYS X 8 52.768 10.033 0.391 1.00 0.00 C ATOM 144 CG LYS X 8 52.875 11.232 -0.576 1.00 0.00 C ATOM 145 CD LYS X 8 53.960 12.230 -0.127 1.00 0.00 C ATOM 146 CE LYS X 8 53.681 12.725 1.302 1.00 0.00 C ATOM 147 NZ LYS X 8 54.367 14.032 1.509 1.00 0.00 N ATOM 0 H LYS X 8 55.615 9.659 -0.894 1.00 0.00 H new ATOM 0 HA LYS X 8 54.745 9.965 1.139 1.00 0.00 H new ATOM 0 HB2 LYS X 8 52.020 9.330 0.025 1.00 0.00 H new ATOM 0 HB3 LYS X 8 52.431 10.377 1.369 1.00 0.00 H new ATOM 0 HG2 LYS X 8 53.104 10.872 -1.579 1.00 0.00 H new ATOM 0 HG3 LYS X 8 51.913 11.741 -0.633 1.00 0.00 H new ATOM 0 HD2 LYS X 8 54.940 11.754 -0.168 1.00 0.00 H new ATOM 0 HD3 LYS X 8 53.989 13.077 -0.812 1.00 0.00 H new ATOM 0 HE2 LYS X 8 52.608 12.835 1.459 1.00 0.00 H new ATOM 0 HE3 LYS X 8 54.036 11.995 2.029 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 54.958 13.983 2.364 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 54.966 14.244 0.686 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 53.656 14.783 1.622 1.00 0.00 H new ATOM 161 N LYS X 9 52.962 7.946 2.063 1.00 0.00 N ATOM 162 CA LYS X 9 52.691 6.755 2.806 1.00 0.00 C ATOM 163 C LYS X 9 51.270 6.834 3.089 1.00 0.00 C ATOM 164 O LYS X 9 50.856 7.429 4.082 1.00 0.00 O ATOM 165 CB LYS X 9 53.518 6.680 4.091 1.00 0.00 C ATOM 166 CG LYS X 9 53.281 5.333 4.776 1.00 0.00 C ATOM 167 CD LYS X 9 54.200 5.209 5.993 1.00 0.00 C ATOM 168 CE LYS X 9 53.820 3.964 6.795 1.00 0.00 C ATOM 169 NZ LYS X 9 53.797 2.779 5.892 1.00 0.00 N ATOM 0 H LYS X 9 52.316 8.714 2.248 1.00 0.00 H new ATOM 0 HA LYS X 9 52.959 5.855 2.253 1.00 0.00 H new ATOM 0 HB2 LYS X 9 54.577 6.801 3.862 1.00 0.00 H new ATOM 0 HB3 LYS X 9 53.242 7.494 4.761 1.00 0.00 H new ATOM 0 HG2 LYS X 9 52.239 5.248 5.084 1.00 0.00 H new ATOM 0 HG3 LYS X 9 53.474 4.519 4.077 1.00 0.00 H new ATOM 0 HD2 LYS X 9 55.240 5.144 5.672 1.00 0.00 H new ATOM 0 HD3 LYS X 9 54.114 6.098 6.619 1.00 0.00 H new ATOM 0 HE2 LYS X 9 54.536 3.806 7.602 1.00 0.00 H new ATOM 0 HE3 LYS X 9 52.843 4.101 7.258 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 53.861 1.909 6.459 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 52.910 2.774 5.348 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 54.604 2.825 5.238 1.00 0.00 H new ATOM 183 N LEU X 10 50.489 6.364 2.124 1.00 0.00 N ATOM 184 CA LEU X 10 49.098 6.554 2.260 1.00 0.00 C ATOM 185 C LEU X 10 48.941 7.961 2.185 1.00 0.00 C ATOM 186 O LEU X 10 48.363 8.506 3.025 1.00 0.00 O ATOM 187 CB LEU X 10 48.546 5.910 3.553 1.00 0.00 C ATOM 188 CG LEU X 10 49.169 4.522 3.772 1.00 0.00 C ATOM 189 CD1 LEU X 10 48.650 3.937 5.087 1.00 0.00 C ATOM 190 CD2 LEU X 10 48.774 3.595 2.622 1.00 0.00 C ATOM 0 H LEU X 10 50.800 5.874 1.285 1.00 0.00 H new ATOM 0 HA LEU X 10 48.514 6.057 1.486 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.763 6.551 4.407 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.461 5.822 3.488 1.00 0.00 H new ATOM 0 HG LEU X 10 50.254 4.615 3.810 1.00 0.00 H new ATOM 0 HD11 LEU X 10 49.090 2.952 5.246 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.925 4.595 5.912 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.565 3.847 5.042 1.00 0.00 H new ATOM 0 HD21 LEU X 10 49.217 2.611 2.779 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.689 3.503 2.585 1.00 0.00 H new ATOM 0 HD23 LEU X 10 49.135 4.009 1.681 1.00 0.00 H new ATOM 202 N LYS X 11 49.513 8.533 1.101 1.00 0.00 N ATOM 203 CA LYS X 11 49.416 9.929 0.823 1.00 0.00 C ATOM 204 C LYS X 11 48.602 10.678 1.821 1.00 0.00 C ATOM 205 O LYS X 11 47.547 11.255 1.561 1.00 0.00 O ATOM 206 CB LYS X 11 49.067 10.193 -0.661 1.00 0.00 C ATOM 207 CG LYS X 11 50.025 9.449 -1.628 1.00 0.00 C ATOM 208 CD LYS X 11 49.359 9.212 -2.990 1.00 0.00 C ATOM 209 CE LYS X 11 50.310 8.423 -3.889 1.00 0.00 C ATOM 210 NZ LYS X 11 49.607 8.048 -5.148 1.00 0.00 N ATOM 0 H LYS X 11 50.051 8.011 0.409 1.00 0.00 H new ATOM 0 HA LYS X 11 50.409 10.359 0.956 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.042 9.877 -0.853 1.00 0.00 H new ATOM 0 HB3 LYS X 11 49.113 11.264 -0.859 1.00 0.00 H new ATOM 0 HG2 LYS X 11 50.937 10.031 -1.762 1.00 0.00 H new ATOM 0 HG3 LYS X 11 50.318 8.494 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS X 11 48.425 8.665 -2.860 1.00 0.00 H new ATOM 0 HD3 LYS X 11 49.108 10.165 -3.455 1.00 0.00 H new ATOM 0 HE2 LYS X 11 51.192 9.021 -4.117 1.00 0.00 H new ATOM 0 HE3 LYS X 11 50.657 7.528 -3.373 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 50.254 7.511 -5.760 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 48.778 7.462 -4.922 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 49.297 8.909 -5.642 1.00 0.00 H new ATOM 224 N ASN X 12 49.164 10.565 3.018 1.00 0.00 N ATOM 225 CA ASN X 12 48.583 11.125 4.222 1.00 0.00 C ATOM 226 C ASN X 12 47.598 10.097 4.770 1.00 0.00 C ATOM 227 O ASN X 12 47.540 9.815 5.966 1.00 0.00 O ATOM 228 CB ASN X 12 48.001 12.522 3.986 1.00 0.00 C ATOM 229 CG ASN X 12 48.922 13.302 3.045 1.00 0.00 C ATOM 230 OD1 ASN X 12 48.467 13.697 1.887 1.00 0.00 O flip ATOM 231 ND2 ASN X 12 50.065 13.554 3.368 1.00 0.00 N flip ATOM 0 H ASN X 12 50.045 10.076 3.177 1.00 0.00 H new ATOM 0 HA ASN X 12 49.343 11.305 4.983 1.00 0.00 H new ATOM 0 HB2 ASN X 12 47.003 12.444 3.555 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.899 13.051 4.934 1.00 0.00 H new ATOM 0 HD21 ASN X 12 50.419 13.245 4.273 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.671 14.075 2.734 1.00 0.00 H new ATOM 238 N GLU X 13 46.970 9.434 3.809 1.00 0.00 N ATOM 239 CA GLU X 13 46.119 8.284 4.024 1.00 0.00 C ATOM 240 C GLU X 13 45.801 7.658 2.631 1.00 0.00 C ATOM 241 O GLU X 13 44.893 6.838 2.567 1.00 0.00 O ATOM 242 CB GLU X 13 44.830 8.570 4.858 1.00 0.00 C ATOM 243 CG GLU X 13 44.782 7.672 6.107 1.00 0.00 C ATOM 244 CD GLU X 13 44.718 6.204 5.681 1.00 0.00 C ATOM 245 OE1 GLU X 13 45.639 5.473 6.003 1.00 0.00 O ATOM 246 OE2 GLU X 13 43.748 5.837 5.040 1.00 0.00 O ATOM 0 H GLU X 13 47.045 9.695 2.826 1.00 0.00 H new ATOM 0 HA GLU X 13 46.662 7.574 4.649 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.809 9.618 5.156 1.00 0.00 H new ATOM 0 HB3 GLU X 13 43.947 8.395 4.244 1.00 0.00 H new ATOM 0 HG2 GLU X 13 45.663 7.844 6.725 1.00 0.00 H new ATOM 0 HG3 GLU X 13 43.913 7.923 6.715 1.00 0.00 H new ATOM 253 N ILE X 14 46.567 8.050 1.513 1.00 0.00 N ATOM 254 CA ILE X 14 46.366 7.546 0.161 1.00 0.00 C ATOM 255 C ILE X 14 46.001 8.752 -0.650 1.00 0.00 C ATOM 256 O ILE X 14 45.766 8.641 -1.846 1.00 0.00 O ATOM 257 CB ILE X 14 45.311 6.415 -0.003 1.00 0.00 C ATOM 258 CG1 ILE X 14 45.825 5.085 0.617 1.00 0.00 C ATOM 259 CG2 ILE X 14 44.947 6.194 -1.491 1.00 0.00 C ATOM 260 CD1 ILE X 14 46.760 4.313 -0.344 1.00 0.00 C ATOM 0 H ILE X 14 47.328 8.726 1.579 1.00 0.00 H new ATOM 0 HA ILE X 14 47.280 7.052 -0.167 1.00 0.00 H new ATOM 0 HB ILE X 14 44.413 6.730 0.528 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.357 5.300 1.544 1.00 0.00 H new ATOM 0 HG13 ILE X 14 44.974 4.455 0.877 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.208 5.397 -1.570 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.535 7.114 -1.905 1.00 0.00 H new ATOM 0 HG23 ILE X 14 45.842 5.915 -2.047 1.00 0.00 H new ATOM 0 HD11 ILE X 14 47.093 3.392 0.134 1.00 0.00 H new ATOM 0 HD12 ILE X 14 46.221 4.072 -1.260 1.00 0.00 H new ATOM 0 HD13 ILE X 14 47.626 4.930 -0.584 1.00 0.00 H new ATOM 272 N LYS X 15 46.105 9.951 0.010 1.00 0.00 N ATOM 273 CA LYS X 15 45.899 11.239 -0.691 1.00 0.00 C ATOM 274 C LYS X 15 45.290 12.233 0.122 1.00 0.00 C ATOM 275 O LYS X 15 44.150 12.088 0.526 1.00 0.00 O ATOM 276 CB LYS X 15 45.074 11.140 -1.970 1.00 0.00 C ATOM 277 CG LYS X 15 45.951 10.805 -3.214 1.00 0.00 C ATOM 278 CD LYS X 15 46.187 12.055 -4.084 1.00 0.00 C ATOM 279 CE LYS X 15 47.026 13.081 -3.314 1.00 0.00 C ATOM 280 NZ LYS X 15 48.317 12.462 -2.903 1.00 0.00 N ATOM 0 H LYS X 15 46.325 10.040 1.002 1.00 0.00 H new ATOM 0 HA LYS X 15 46.919 11.528 -0.945 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.310 10.372 -1.849 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.554 12.083 -2.138 1.00 0.00 H new ATOM 0 HG2 LYS X 15 46.909 10.400 -2.888 1.00 0.00 H new ATOM 0 HG3 LYS X 15 45.463 10.032 -3.808 1.00 0.00 H new ATOM 0 HD2 LYS X 15 46.697 11.775 -5.006 1.00 0.00 H new ATOM 0 HD3 LYS X 15 45.231 12.495 -4.369 1.00 0.00 H new ATOM 0 HE2 LYS X 15 47.212 13.955 -3.938 1.00 0.00 H new ATOM 0 HE3 LYS X 15 46.481 13.426 -2.436 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 48.786 13.071 -2.203 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 48.136 11.528 -2.484 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 48.931 12.355 -3.735 1.00 0.00 H new ATOM 294 N LYS X 16 46.051 13.319 0.349 1.00 0.00 N ATOM 295 CA LYS X 16 45.534 14.399 1.145 1.00 0.00 C ATOM 296 C LYS X 16 45.069 13.791 2.459 1.00 0.00 C ATOM 297 O LYS X 16 44.793 14.468 3.444 1.00 0.00 O ATOM 298 CB LYS X 16 44.358 14.894 0.370 1.00 0.00 C ATOM 299 CG LYS X 16 43.709 16.110 1.046 1.00 0.00 C ATOM 300 CD LYS X 16 44.722 17.280 1.142 1.00 0.00 C ATOM 301 CE LYS X 16 43.995 18.630 1.239 1.00 0.00 C ATOM 302 NZ LYS X 16 43.344 18.751 2.574 1.00 0.00 N ATOM 0 H LYS X 16 46.998 13.453 -0.005 1.00 0.00 H new ATOM 0 HA LYS X 16 46.249 15.197 1.348 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.673 15.162 -0.639 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.623 14.095 0.273 1.00 0.00 H new ATOM 0 HG2 LYS X 16 42.833 16.425 0.479 1.00 0.00 H new ATOM 0 HG3 LYS X 16 43.362 15.838 2.043 1.00 0.00 H new ATOM 0 HD2 LYS X 16 45.360 17.143 2.015 1.00 0.00 H new ATOM 0 HD3 LYS X 16 45.373 17.275 0.268 1.00 0.00 H new ATOM 0 HE2 LYS X 16 44.702 19.447 1.092 1.00 0.00 H new ATOM 0 HE3 LYS X 16 43.247 18.710 0.450 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 42.338 18.983 2.450 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 43.431 17.850 3.086 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 43.808 19.505 3.120 1.00 0.00 H new ATOM 316 N LYS X 17 45.002 12.467 2.329 1.00 0.00 N ATOM 317 CA LYS X 17 44.580 11.478 3.350 1.00 0.00 C ATOM 318 C LYS X 17 43.551 10.454 2.780 1.00 0.00 C ATOM 319 O LYS X 17 42.684 10.083 3.499 1.00 0.00 O ATOM 320 CB LYS X 17 43.992 12.144 4.645 1.00 0.00 C ATOM 321 CG LYS X 17 45.111 12.559 5.624 1.00 0.00 C ATOM 322 CD LYS X 17 44.489 12.965 6.963 1.00 0.00 C ATOM 323 CE LYS X 17 45.585 13.471 7.903 1.00 0.00 C ATOM 324 NZ LYS X 17 46.260 14.650 7.290 1.00 0.00 N ATOM 0 H LYS X 17 45.256 12.014 1.451 1.00 0.00 H new ATOM 0 HA LYS X 17 45.492 10.950 3.629 1.00 0.00 H new ATOM 0 HB2 LYS X 17 43.404 13.020 4.370 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.315 11.447 5.139 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.807 11.733 5.769 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.683 13.389 5.209 1.00 0.00 H new ATOM 0 HD2 LYS X 17 43.741 13.743 6.808 1.00 0.00 H new ATOM 0 HD3 LYS X 17 43.976 12.114 7.411 1.00 0.00 H new ATOM 0 HE2 LYS X 17 45.155 13.745 8.866 1.00 0.00 H new ATOM 0 HE3 LYS X 17 46.311 12.680 8.091 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 46.706 15.222 8.036 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 46.987 14.325 6.622 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 45.558 15.227 6.784 1.00 0.00 H new ATOM 338 N TRP X 18 43.709 10.030 1.498 1.00 0.00 N ATOM 339 CA TRP X 18 42.875 9.102 0.700 1.00 0.00 C ATOM 340 C TRP X 18 42.001 9.834 -0.168 1.00 0.00 C ATOM 341 O TRP X 18 40.888 9.420 -0.380 1.00 0.00 O ATOM 342 CB TRP X 18 42.170 7.880 1.389 1.00 0.00 C ATOM 343 CG TRP X 18 42.120 6.656 0.502 1.00 0.00 C ATOM 344 CD1 TRP X 18 41.882 6.655 -0.835 1.00 0.00 C ATOM 345 CD2 TRP X 18 42.281 5.258 0.886 1.00 0.00 C ATOM 346 NE1 TRP X 18 41.905 5.350 -1.296 1.00 0.00 N ATOM 347 CE2 TRP X 18 42.144 4.451 -0.279 1.00 0.00 C ATOM 348 CE3 TRP X 18 42.540 4.614 2.122 1.00 0.00 C ATOM 349 CZ2 TRP X 18 42.256 3.050 -0.221 1.00 0.00 C ATOM 350 CZ3 TRP X 18 42.652 3.205 2.187 1.00 0.00 C ATOM 351 CH2 TRP X 18 42.512 2.424 1.016 1.00 0.00 C ATOM 0 H TRP X 18 44.501 10.364 0.948 1.00 0.00 H new ATOM 0 HA TRP X 18 43.630 8.556 0.134 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.698 7.634 2.310 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.155 8.162 1.669 1.00 0.00 H new ATOM 0 HD1 TRP X 18 41.704 7.531 -1.441 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.762 5.086 -2.271 1.00 0.00 H new ATOM 0 HE3 TRP X 18 42.653 5.203 3.020 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 42.147 2.458 -1.118 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 42.845 2.724 3.134 1.00 0.00 H new ATOM 0 HH2 TRP X 18 42.601 1.349 1.069 1.00 0.00 H new ATOM 362 N ARG X 19 42.491 11.004 -0.651 1.00 0.00 N ATOM 363 CA ARG X 19 41.663 11.835 -1.408 1.00 0.00 C ATOM 364 C ARG X 19 40.884 12.258 -0.238 1.00 0.00 C ATOM 365 O ARG X 19 39.772 11.876 -0.030 1.00 0.00 O ATOM 366 CB ARG X 19 40.892 11.063 -2.463 1.00 0.00 C ATOM 367 CG ARG X 19 41.869 10.259 -3.330 1.00 0.00 C ATOM 368 CD ARG X 19 41.135 9.704 -4.553 1.00 0.00 C ATOM 369 NE ARG X 19 42.080 8.899 -5.376 1.00 0.00 N ATOM 370 CZ ARG X 19 41.635 8.198 -6.382 1.00 0.00 C ATOM 371 NH1 ARG X 19 41.990 6.949 -6.516 1.00 0.00 N ATOM 372 NH2 ARG X 19 40.833 8.746 -7.255 1.00 0.00 N ATOM 0 H ARG X 19 43.441 11.345 -0.508 1.00 0.00 H new ATOM 0 HA ARG X 19 42.093 12.621 -2.029 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.176 10.393 -1.987 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.319 11.751 -3.085 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.696 10.894 -3.647 1.00 0.00 H new ATOM 0 HG3 ARG X 19 42.298 9.442 -2.750 1.00 0.00 H new ATOM 0 HD2 ARG X 19 40.294 9.086 -4.237 1.00 0.00 H new ATOM 0 HD3 ARG X 19 40.725 10.521 -5.146 1.00 0.00 H new ATOM 0 HE ARG X 19 43.075 8.896 -5.153 1.00 0.00 H new ATOM 0 HH11 ARG X 19 42.616 6.521 -5.834 1.00 0.00 H new ATOM 0 HH12 ARG X 19 41.642 6.401 -7.303 1.00 0.00 H new ATOM 0 HH21 ARG X 19 40.555 9.722 -7.150 1.00 0.00 H new ATOM 0 HH22 ARG X 19 40.485 8.198 -8.042 1.00 0.00 H new ATOM 386 N LYS X 20 41.727 12.840 0.609 1.00 0.00 N ATOM 387 CA LYS X 20 41.542 13.265 1.981 1.00 0.00 C ATOM 388 C LYS X 20 41.063 12.251 2.877 1.00 0.00 C ATOM 389 O LYS X 20 40.853 12.535 4.045 1.00 0.00 O ATOM 390 CB LYS X 20 40.828 14.582 2.189 1.00 0.00 C ATOM 391 CG LYS X 20 41.171 15.229 3.569 1.00 0.00 C ATOM 392 CD LYS X 20 40.967 16.751 3.507 1.00 0.00 C ATOM 393 CE LYS X 20 41.465 17.389 4.803 1.00 0.00 C ATOM 394 NZ LYS X 20 41.174 18.851 4.781 1.00 0.00 N ATOM 0 H LYS X 20 42.677 13.049 0.303 1.00 0.00 H new ATOM 0 HA LYS X 20 42.576 13.462 2.264 1.00 0.00 H new ATOM 0 HB2 LYS X 20 41.100 15.271 1.389 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.752 14.424 2.121 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.538 14.801 4.347 1.00 0.00 H new ATOM 0 HG3 LYS X 20 42.203 15.004 3.838 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.506 17.166 2.655 1.00 0.00 H new ATOM 0 HD3 LYS X 20 39.912 16.981 3.359 1.00 0.00 H new ATOM 0 HE2 LYS X 20 40.979 16.923 5.660 1.00 0.00 H new ATOM 0 HE3 LYS X 20 42.536 17.222 4.915 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 42.026 19.379 5.059 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 40.890 19.134 3.822 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 40.403 19.062 5.447 1.00 0.00 H new ATOM 408 N ALA X 21 40.929 11.094 2.322 1.00 0.00 N ATOM 409 CA ALA X 21 40.398 9.906 3.142 1.00 0.00 C ATOM 410 C ALA X 21 39.235 9.455 2.430 1.00 0.00 C ATOM 411 O ALA X 21 38.171 9.206 2.998 1.00 0.00 O ATOM 412 CB ALA X 21 39.929 10.297 4.536 1.00 0.00 C ATOM 0 H ALA X 21 41.152 10.885 1.349 1.00 0.00 H new ATOM 0 HA ALA X 21 41.193 9.170 3.258 1.00 0.00 H new ATOM 0 HB1 ALA X 21 39.567 9.412 5.060 1.00 0.00 H new ATOM 0 HB2 ALA X 21 40.760 10.732 5.091 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.123 11.027 4.457 1.00 0.00 H new