USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 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 Single : X 5 LYS NZ :NH3+ -158:sc= -0.0643 (180deg=-0.433) USER MOD Single : X 8 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.172) USER MOD Single : X 9 LYS NZ :NH3+ -163:sc= -0.018 (180deg=-0.284) USER MOD Single : X 11 LYS NZ :NH3+ 158:sc= -0.134 (180deg=-0.888) USER MOD Single : X 12 ASN : amide:sc= -1.49! C(o=-1.5!,f=-5!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ 155:sc= -1.74! (180deg=-2.47!) USER MOD Single : X 17 LYS NZ :NH3+ 158:sc= -0.0695 (180deg=-0.604) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N LYS X 5 59.594 9.783 -1.727 1.00 0.00 N ATOM 75 CA LYS X 5 58.837 9.438 -0.531 1.00 0.00 C ATOM 76 C LYS X 5 58.121 8.109 -0.722 1.00 0.00 C ATOM 77 O LYS X 5 57.083 7.863 -0.107 1.00 0.00 O ATOM 78 CB LYS X 5 57.802 10.525 -0.242 1.00 0.00 C ATOM 79 CG LYS X 5 58.483 11.896 -0.223 1.00 0.00 C ATOM 80 CD LYS X 5 57.432 12.983 0.013 1.00 0.00 C ATOM 81 CE LYS X 5 58.128 14.322 0.259 1.00 0.00 C ATOM 82 NZ LYS X 5 58.808 14.292 1.586 1.00 0.00 N ATOM 0 HA LYS X 5 59.531 9.356 0.306 1.00 0.00 H new ATOM 0 HB2 LYS X 5 57.020 10.507 -1.002 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.319 10.335 0.717 1.00 0.00 H new ATOM 0 HG2 LYS X 5 59.238 11.928 0.562 1.00 0.00 H new ATOM 0 HG3 LYS X 5 58.998 12.072 -1.168 1.00 0.00 H new ATOM 0 HD2 LYS X 5 56.771 13.058 -0.851 1.00 0.00 H new ATOM 0 HD3 LYS X 5 56.810 12.722 0.869 1.00 0.00 H new ATOM 0 HE2 LYS X 5 58.855 14.517 -0.530 1.00 0.00 H new ATOM 0 HE3 LYS X 5 57.400 15.133 0.229 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 58.954 15.265 1.923 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 58.217 13.774 2.267 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 59.728 13.816 1.494 1.00 0.00 H new ATOM 96 N ILE X 6 58.662 7.257 -1.594 1.00 0.00 N ATOM 97 CA ILE X 6 58.034 5.965 -1.866 1.00 0.00 C ATOM 98 C ILE X 6 56.540 6.179 -2.100 1.00 0.00 C ATOM 99 O ILE X 6 55.703 5.413 -1.624 1.00 0.00 O ATOM 100 CB ILE X 6 58.237 4.985 -0.685 1.00 0.00 C ATOM 101 CG1 ILE X 6 59.673 5.123 -0.161 1.00 0.00 C ATOM 102 CG2 ILE X 6 57.992 3.541 -1.151 1.00 0.00 C ATOM 103 CD1 ILE X 6 59.930 4.093 0.945 1.00 0.00 C ATOM 0 H ILE X 6 59.520 7.434 -2.116 1.00 0.00 H new ATOM 0 HA ILE X 6 58.498 5.530 -2.751 1.00 0.00 H new ATOM 0 HB ILE X 6 57.530 5.222 0.110 1.00 0.00 H new ATOM 0 HG12 ILE X 6 60.382 4.978 -0.976 1.00 0.00 H new ATOM 0 HG13 ILE X 6 59.833 6.130 0.224 1.00 0.00 H new ATOM 0 HG21 ILE X 6 58.137 2.859 -0.313 1.00 0.00 H new ATOM 0 HG22 ILE X 6 56.972 3.447 -1.523 1.00 0.00 H new ATOM 0 HG23 ILE X 6 58.693 3.292 -1.948 1.00 0.00 H new ATOM 0 HD11 ILE X 6 60.951 4.199 1.310 1.00 0.00 H new ATOM 0 HD12 ILE X 6 59.232 4.259 1.766 1.00 0.00 H new ATOM 0 HD13 ILE X 6 59.789 3.088 0.546 1.00 0.00 H new ATOM 115 N ARG X 7 56.234 7.265 -2.806 1.00 0.00 N ATOM 116 CA ARG X 7 54.857 7.648 -3.090 1.00 0.00 C ATOM 117 C ARG X 7 54.154 8.038 -1.813 1.00 0.00 C ATOM 118 O ARG X 7 53.073 7.522 -1.525 1.00 0.00 O ATOM 119 CB ARG X 7 54.060 6.509 -3.741 1.00 0.00 C ATOM 120 CG ARG X 7 54.857 5.915 -4.905 1.00 0.00 C ATOM 121 CD ARG X 7 54.020 4.844 -5.606 1.00 0.00 C ATOM 122 NE ARG X 7 54.793 4.281 -6.749 1.00 0.00 N ATOM 123 CZ ARG X 7 54.412 3.166 -7.311 1.00 0.00 C ATOM 124 NH1 ARG X 7 53.149 2.839 -7.320 1.00 0.00 N ATOM 125 NH2 ARG X 7 55.294 2.379 -7.863 1.00 0.00 N ATOM 0 H ARG X 7 56.931 7.900 -3.195 1.00 0.00 H new ATOM 0 HA ARG X 7 54.902 8.487 -3.784 1.00 0.00 H new ATOM 0 HB2 ARG X 7 53.846 5.736 -3.003 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.101 6.883 -4.099 1.00 0.00 H new ATOM 0 HG2 ARG X 7 55.128 6.700 -5.612 1.00 0.00 H new ATOM 0 HG3 ARG X 7 55.787 5.482 -4.538 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.760 4.052 -4.903 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.084 5.274 -5.962 1.00 0.00 H new ATOM 0 HE ARG X 7 55.621 4.768 -7.093 1.00 0.00 H new ATOM 0 HH11 ARG X 7 52.460 3.454 -6.888 1.00 0.00 H new ATOM 0 HH12 ARG X 7 52.851 1.968 -7.759 1.00 0.00 H new ATOM 0 HH21 ARG X 7 56.281 2.635 -7.855 1.00 0.00 H new ATOM 0 HH22 ARG X 7 54.996 1.508 -8.302 1.00 0.00 H new ATOM 139 N LYS X 8 54.729 8.944 -1.023 1.00 0.00 N ATOM 140 CA LYS X 8 54.037 9.307 0.201 1.00 0.00 C ATOM 141 C LYS X 8 53.890 8.067 1.056 1.00 0.00 C ATOM 142 O LYS X 8 54.581 7.070 0.843 1.00 0.00 O ATOM 143 CB LYS X 8 52.697 9.959 -0.169 1.00 0.00 C ATOM 144 CG LYS X 8 52.696 11.470 0.195 1.00 0.00 C ATOM 145 CD LYS X 8 53.779 12.216 -0.613 1.00 0.00 C ATOM 146 CE LYS X 8 53.453 13.714 -0.668 1.00 0.00 C ATOM 147 NZ LYS X 8 53.357 14.253 0.718 1.00 0.00 N ATOM 0 H LYS X 8 55.618 9.413 -1.196 1.00 0.00 H new ATOM 0 HA LYS X 8 54.595 10.036 0.788 1.00 0.00 H new ATOM 0 HB2 LYS X 8 52.512 9.838 -1.236 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.885 9.454 0.355 1.00 0.00 H new ATOM 0 HG2 LYS X 8 51.716 11.900 -0.013 1.00 0.00 H new ATOM 0 HG3 LYS X 8 52.879 11.594 1.262 1.00 0.00 H new ATOM 0 HD2 LYS X 8 54.756 12.065 -0.154 1.00 0.00 H new ATOM 0 HD3 LYS X 8 53.835 11.810 -1.623 1.00 0.00 H new ATOM 0 HE2 LYS X 8 54.226 14.245 -1.223 1.00 0.00 H new ATOM 0 HE3 LYS X 8 52.514 13.873 -1.197 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 53.408 15.291 0.691 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 52.453 13.961 1.142 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 54.143 13.883 1.290 1.00 0.00 H new ATOM 161 N LYS X 9 52.988 8.118 2.002 1.00 0.00 N ATOM 162 CA LYS X 9 52.744 6.994 2.866 1.00 0.00 C ATOM 163 C LYS X 9 51.310 7.002 3.071 1.00 0.00 C ATOM 164 O LYS X 9 50.824 7.535 4.068 1.00 0.00 O ATOM 165 CB LYS X 9 53.498 7.119 4.192 1.00 0.00 C ATOM 166 CG LYS X 9 55.004 7.153 3.924 1.00 0.00 C ATOM 167 CD LYS X 9 55.758 7.181 5.255 1.00 0.00 C ATOM 168 CE LYS X 9 57.265 7.215 4.988 1.00 0.00 C ATOM 169 NZ LYS X 9 57.698 5.908 4.419 1.00 0.00 N ATOM 0 H LYS X 9 52.406 8.934 2.194 1.00 0.00 H new ATOM 0 HA LYS X 9 53.096 6.060 2.428 1.00 0.00 H new ATOM 0 HB2 LYS X 9 53.190 8.026 4.713 1.00 0.00 H new ATOM 0 HB3 LYS X 9 53.253 6.279 4.842 1.00 0.00 H new ATOM 0 HG2 LYS X 9 55.301 6.279 3.344 1.00 0.00 H new ATOM 0 HG3 LYS X 9 55.259 8.031 3.331 1.00 0.00 H new ATOM 0 HD2 LYS X 9 55.461 8.055 5.835 1.00 0.00 H new ATOM 0 HD3 LYS X 9 55.503 6.303 5.848 1.00 0.00 H new ATOM 0 HE2 LYS X 9 57.504 8.022 4.296 1.00 0.00 H new ATOM 0 HE3 LYS X 9 57.805 7.418 5.913 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 58.731 5.817 4.504 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 57.238 5.134 4.939 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 57.428 5.859 3.416 1.00 0.00 H new ATOM 183 N LEU X 10 50.588 6.550 2.035 1.00 0.00 N ATOM 184 CA LEU X 10 49.181 6.699 2.119 1.00 0.00 C ATOM 185 C LEU X 10 49.063 8.115 2.193 1.00 0.00 C ATOM 186 O LEU X 10 48.707 8.626 3.188 1.00 0.00 O ATOM 187 CB LEU X 10 48.607 5.921 3.321 1.00 0.00 C ATOM 188 CG LEU X 10 49.247 4.529 3.403 1.00 0.00 C ATOM 189 CD1 LEU X 10 48.712 3.799 4.636 1.00 0.00 C ATOM 190 CD2 LEU X 10 48.893 3.724 2.152 1.00 0.00 C ATOM 0 H LEU X 10 50.952 6.109 1.191 1.00 0.00 H new ATOM 0 HA LEU X 10 48.605 6.285 1.291 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.795 6.471 4.243 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.526 5.827 3.220 1.00 0.00 H new ATOM 0 HG LEU X 10 50.330 4.634 3.474 1.00 0.00 H new ATOM 0 HD11 LEU X 10 49.165 2.809 4.698 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.960 4.368 5.532 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.629 3.699 4.558 1.00 0.00 H new ATOM 0 HD21 LEU X 10 49.349 2.736 2.214 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.810 3.620 2.081 1.00 0.00 H new ATOM 0 HD23 LEU X 10 49.267 4.242 1.268 1.00 0.00 H new ATOM 202 N LYS X 11 49.499 8.721 1.058 1.00 0.00 N ATOM 203 CA LYS X 11 49.510 10.129 0.872 1.00 0.00 C ATOM 204 C LYS X 11 48.685 10.840 1.874 1.00 0.00 C ATOM 205 O LYS X 11 47.612 11.378 1.619 1.00 0.00 O ATOM 206 CB LYS X 11 49.190 10.488 -0.586 1.00 0.00 C ATOM 207 CG LYS X 11 49.692 9.417 -1.607 1.00 0.00 C ATOM 208 CD LYS X 11 50.196 10.089 -2.896 1.00 0.00 C ATOM 209 CE LYS X 11 50.846 9.036 -3.797 1.00 0.00 C ATOM 210 NZ LYS X 11 49.970 7.832 -3.864 1.00 0.00 N ATOM 0 H LYS X 11 49.852 8.203 0.254 1.00 0.00 H new ATOM 0 HA LYS X 11 50.521 10.491 1.057 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.112 10.608 -0.696 1.00 0.00 H new ATOM 0 HB3 LYS X 11 49.644 11.450 -0.825 1.00 0.00 H new ATOM 0 HG2 LYS X 11 50.494 8.829 -1.160 1.00 0.00 H new ATOM 0 HG3 LYS X 11 48.883 8.726 -1.844 1.00 0.00 H new ATOM 0 HD2 LYS X 11 49.367 10.568 -3.417 1.00 0.00 H new ATOM 0 HD3 LYS X 11 50.916 10.871 -2.654 1.00 0.00 H new ATOM 0 HE2 LYS X 11 51.001 9.442 -4.796 1.00 0.00 H new ATOM 0 HE3 LYS X 11 51.827 8.764 -3.408 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 50.191 7.290 -4.724 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 50.134 7.236 -3.027 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 48.973 8.129 -3.888 1.00 0.00 H new ATOM 224 N ASN X 12 49.235 10.732 3.064 1.00 0.00 N ATOM 225 CA ASN X 12 48.591 11.259 4.253 1.00 0.00 C ATOM 226 C ASN X 12 47.592 10.203 4.729 1.00 0.00 C ATOM 227 O ASN X 12 47.411 9.955 5.921 1.00 0.00 O ATOM 228 CB ASN X 12 47.978 12.650 4.018 1.00 0.00 C ATOM 229 CG ASN X 12 48.900 13.462 3.105 1.00 0.00 C ATOM 230 OD1 ASN X 12 48.489 13.917 2.056 1.00 0.00 O ATOM 231 ND2 ASN X 12 50.138 13.665 3.463 1.00 0.00 N ATOM 0 H ASN X 12 50.133 10.281 3.237 1.00 0.00 H new ATOM 0 HA ASN X 12 49.319 11.438 5.044 1.00 0.00 H new ATOM 0 HB2 ASN X 12 46.992 12.553 3.565 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.843 13.166 4.969 1.00 0.00 H new ATOM 0 HD21 ASN X 12 50.760 14.206 2.862 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.483 13.283 4.344 1.00 0.00 H new ATOM 238 N GLU X 13 47.092 9.487 3.722 1.00 0.00 N ATOM 239 CA GLU X 13 46.257 8.315 3.866 1.00 0.00 C ATOM 240 C GLU X 13 45.945 7.765 2.444 1.00 0.00 C ATOM 241 O GLU X 13 45.065 6.921 2.332 1.00 0.00 O ATOM 242 CB GLU X 13 44.969 8.529 4.719 1.00 0.00 C ATOM 243 CG GLU X 13 44.897 7.504 5.864 1.00 0.00 C ATOM 244 CD GLU X 13 44.804 6.092 5.280 1.00 0.00 C ATOM 245 OE1 GLU X 13 43.694 5.623 5.089 1.00 0.00 O ATOM 246 OE2 GLU X 13 45.845 5.507 5.031 1.00 0.00 O ATOM 0 H GLU X 13 47.271 9.725 2.746 1.00 0.00 H new ATOM 0 HA GLU X 13 46.814 7.578 4.445 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.962 9.539 5.128 1.00 0.00 H new ATOM 0 HB3 GLU X 13 44.087 8.435 4.085 1.00 0.00 H new ATOM 0 HG2 GLU X 13 45.779 7.589 6.499 1.00 0.00 H new ATOM 0 HG3 GLU X 13 44.031 7.706 6.494 1.00 0.00 H new ATOM 253 N ILE X 14 46.690 8.255 1.363 1.00 0.00 N ATOM 254 CA ILE X 14 46.513 7.848 -0.019 1.00 0.00 C ATOM 255 C ILE X 14 46.132 9.106 -0.752 1.00 0.00 C ATOM 256 O ILE X 14 45.932 9.066 -1.956 1.00 0.00 O ATOM 257 CB ILE X 14 45.476 6.716 -0.270 1.00 0.00 C ATOM 258 CG1 ILE X 14 46.012 5.345 0.229 1.00 0.00 C ATOM 259 CG2 ILE X 14 45.100 6.614 -1.767 1.00 0.00 C ATOM 260 CD1 ILE X 14 46.963 4.681 -0.795 1.00 0.00 C ATOM 0 H ILE X 14 47.427 8.950 1.480 1.00 0.00 H new ATOM 0 HA ILE X 14 47.440 7.396 -0.372 1.00 0.00 H new ATOM 0 HB ILE X 14 44.580 6.973 0.296 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.538 5.485 1.173 1.00 0.00 H new ATOM 0 HG13 ILE X 14 45.172 4.679 0.427 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.374 5.813 -1.906 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.667 7.558 -2.099 1.00 0.00 H new ATOM 0 HG23 ILE X 14 45.994 6.399 -2.353 1.00 0.00 H new ATOM 0 HD11 ILE X 14 47.312 3.726 -0.402 1.00 0.00 H new ATOM 0 HD12 ILE X 14 46.431 4.515 -1.732 1.00 0.00 H new ATOM 0 HD13 ILE X 14 47.818 5.333 -0.974 1.00 0.00 H new ATOM 272 N LYS X 15 46.165 10.268 -0.009 1.00 0.00 N ATOM 273 CA LYS X 15 45.918 11.606 -0.629 1.00 0.00 C ATOM 274 C LYS X 15 45.232 12.511 0.230 1.00 0.00 C ATOM 275 O LYS X 15 44.096 12.271 0.601 1.00 0.00 O ATOM 276 CB LYS X 15 45.158 11.549 -1.943 1.00 0.00 C ATOM 277 CG LYS X 15 46.126 11.384 -3.152 1.00 0.00 C ATOM 278 CD LYS X 15 45.424 10.664 -4.317 1.00 0.00 C ATOM 279 CE LYS X 15 46.464 10.236 -5.356 1.00 0.00 C ATOM 280 NZ LYS X 15 45.781 9.529 -6.477 1.00 0.00 N ATOM 0 H LYS X 15 46.356 10.297 0.993 1.00 0.00 H new ATOM 0 HA LYS X 15 46.927 11.973 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.454 10.717 -1.922 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.572 12.460 -2.066 1.00 0.00 H new ATOM 0 HG2 LYS X 15 46.475 12.363 -3.481 1.00 0.00 H new ATOM 0 HG3 LYS X 15 47.006 10.818 -2.845 1.00 0.00 H new ATOM 0 HD2 LYS X 15 44.884 9.792 -3.947 1.00 0.00 H new ATOM 0 HD3 LYS X 15 44.687 11.324 -4.775 1.00 0.00 H new ATOM 0 HE2 LYS X 15 46.998 11.108 -5.733 1.00 0.00 H new ATOM 0 HE3 LYS X 15 47.205 9.582 -4.897 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 46.486 9.237 -7.184 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 45.291 8.689 -6.110 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 45.090 10.167 -6.920 1.00 0.00 H new ATOM 294 N LYS X 16 45.926 13.623 0.551 1.00 0.00 N ATOM 295 CA LYS X 16 45.338 14.617 1.410 1.00 0.00 C ATOM 296 C LYS X 16 44.890 13.890 2.668 1.00 0.00 C ATOM 297 O LYS X 16 44.545 14.476 3.690 1.00 0.00 O ATOM 298 CB LYS X 16 44.148 15.109 0.650 1.00 0.00 C ATOM 299 CG LYS X 16 43.329 16.133 1.456 1.00 0.00 C ATOM 300 CD LYS X 16 44.163 17.366 1.854 1.00 0.00 C ATOM 301 CE LYS X 16 44.864 17.966 0.628 1.00 0.00 C ATOM 302 NZ LYS X 16 43.935 17.949 -0.537 1.00 0.00 N ATOM 0 H LYS X 16 46.870 13.833 0.227 1.00 0.00 H new ATOM 0 HA LYS X 16 46.004 15.437 1.681 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.478 15.564 -0.284 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.512 14.264 0.386 1.00 0.00 H new ATOM 0 HG2 LYS X 16 42.470 16.453 0.866 1.00 0.00 H new ATOM 0 HG3 LYS X 16 42.938 15.656 2.355 1.00 0.00 H new ATOM 0 HD2 LYS X 16 43.518 18.115 2.313 1.00 0.00 H new ATOM 0 HD3 LYS X 16 44.905 17.084 2.601 1.00 0.00 H new ATOM 0 HE2 LYS X 16 45.179 18.988 0.840 1.00 0.00 H new ATOM 0 HE3 LYS X 16 45.764 17.397 0.396 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 44.208 18.694 -1.210 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 43.984 17.023 -1.007 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 42.963 18.119 -0.208 1.00 0.00 H new ATOM 316 N LYS X 17 44.917 12.578 2.446 1.00 0.00 N ATOM 317 CA LYS X 17 44.547 11.492 3.374 1.00 0.00 C ATOM 318 C LYS X 17 43.566 10.475 2.715 1.00 0.00 C ATOM 319 O LYS X 17 42.700 10.037 3.393 1.00 0.00 O ATOM 320 CB LYS X 17 43.933 12.022 4.712 1.00 0.00 C ATOM 321 CG LYS X 17 45.033 12.468 5.692 1.00 0.00 C ATOM 322 CD LYS X 17 44.389 12.895 7.013 1.00 0.00 C ATOM 323 CE LYS X 17 45.470 13.422 7.959 1.00 0.00 C ATOM 324 NZ LYS X 17 46.086 14.648 7.377 1.00 0.00 N ATOM 0 H LYS X 17 45.221 12.209 1.545 1.00 0.00 H new ATOM 0 HA LYS X 17 45.480 10.981 3.612 1.00 0.00 H new ATOM 0 HB2 LYS X 17 43.267 12.859 4.503 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.328 11.241 5.172 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.736 11.653 5.863 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.602 13.295 5.267 1.00 0.00 H new ATOM 0 HD2 LYS X 17 43.641 13.667 6.833 1.00 0.00 H new ATOM 0 HD3 LYS X 17 43.872 12.050 7.468 1.00 0.00 H new ATOM 0 HE2 LYS X 17 45.037 13.647 8.934 1.00 0.00 H new ATOM 0 HE3 LYS X 17 46.232 12.659 8.118 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 46.527 15.208 8.134 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 46.809 14.376 6.681 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 45.352 15.217 6.909 1.00 0.00 H new ATOM 338 N TRP X 18 43.759 10.130 1.407 1.00 0.00 N ATOM 339 CA TRP X 18 42.960 9.221 0.547 1.00 0.00 C ATOM 340 C TRP X 18 42.056 9.979 -0.265 1.00 0.00 C ATOM 341 O TRP X 18 40.960 9.545 -0.505 1.00 0.00 O ATOM 342 CB TRP X 18 42.309 7.932 1.158 1.00 0.00 C ATOM 343 CG TRP X 18 42.304 6.762 0.198 1.00 0.00 C ATOM 344 CD1 TRP X 18 42.041 6.828 -1.131 1.00 0.00 C ATOM 345 CD2 TRP X 18 42.544 5.355 0.496 1.00 0.00 C ATOM 346 NE1 TRP X 18 42.125 5.557 -1.671 1.00 0.00 N ATOM 347 CE2 TRP X 18 42.427 4.611 -0.713 1.00 0.00 C ATOM 348 CE3 TRP X 18 42.855 4.653 1.689 1.00 0.00 C ATOM 349 CZ2 TRP X 18 42.614 3.218 -0.740 1.00 0.00 C ATOM 350 CZ3 TRP X 18 43.042 3.251 1.667 1.00 0.00 C ATOM 351 CH2 TRP X 18 42.922 2.535 0.454 1.00 0.00 C ATOM 0 H TRP X 18 44.547 10.518 0.889 1.00 0.00 H new ATOM 0 HA TRP X 18 43.727 8.739 -0.059 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.850 7.651 2.062 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.285 8.155 1.456 1.00 0.00 H new ATOM 0 HD1 TRP X 18 41.804 7.728 -1.679 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.981 5.345 -2.658 1.00 0.00 H new ATOM 0 HE3 TRP X 18 42.950 5.192 2.620 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 42.522 2.675 -1.669 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 43.277 2.725 2.581 1.00 0.00 H new ATOM 0 HH2 TRP X 18 43.066 1.465 0.442 1.00 0.00 H new ATOM 362 N ARG X 19 42.507 11.193 -0.660 1.00 0.00 N ATOM 363 CA ARG X 19 41.649 12.048 -1.345 1.00 0.00 C ATOM 364 C ARG X 19 40.852 12.341 -0.151 1.00 0.00 C ATOM 365 O ARG X 19 39.773 11.852 0.022 1.00 0.00 O ATOM 366 CB ARG X 19 40.876 11.353 -2.447 1.00 0.00 C ATOM 367 CG ARG X 19 41.841 10.602 -3.374 1.00 0.00 C ATOM 368 CD ARG X 19 41.077 10.048 -4.580 1.00 0.00 C ATOM 369 NE ARG X 19 41.927 9.050 -5.287 1.00 0.00 N ATOM 370 CZ ARG X 19 41.418 8.318 -6.239 1.00 0.00 C ATOM 371 NH1 ARG X 19 41.420 7.018 -6.133 1.00 0.00 N ATOM 372 NH2 ARG X 19 40.908 8.887 -7.297 1.00 0.00 N ATOM 0 H ARG X 19 43.448 11.552 -0.497 1.00 0.00 H new ATOM 0 HA ARG X 19 42.069 12.886 -1.901 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.158 10.656 -2.015 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.305 12.085 -3.019 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.632 11.272 -3.710 1.00 0.00 H new ATOM 0 HG3 ARG X 19 42.322 9.788 -2.831 1.00 0.00 H new ATOM 0 HD2 ARG X 19 40.147 9.583 -4.253 1.00 0.00 H new ATOM 0 HD3 ARG X 19 40.808 10.858 -5.258 1.00 0.00 H new ATOM 0 HE ARG X 19 42.907 8.939 -5.027 1.00 0.00 H new ATOM 0 HH11 ARG X 19 41.819 6.574 -5.306 1.00 0.00 H new ATOM 0 HH12 ARG X 19 41.022 6.445 -6.877 1.00 0.00 H new ATOM 0 HH21 ARG X 19 40.908 9.904 -7.379 1.00 0.00 H new ATOM 0 HH22 ARG X 19 40.510 8.315 -8.042 1.00 0.00 H new ATOM 386 N LYS X 20 41.628 12.933 0.744 1.00 0.00 N ATOM 387 CA LYS X 20 41.369 13.244 2.135 1.00 0.00 C ATOM 388 C LYS X 20 40.936 12.136 2.934 1.00 0.00 C ATOM 389 O LYS X 20 40.668 12.329 4.108 1.00 0.00 O ATOM 390 CB LYS X 20 40.546 14.489 2.439 1.00 0.00 C ATOM 391 CG LYS X 20 40.815 15.037 3.879 1.00 0.00 C ATOM 392 CD LYS X 20 40.574 16.554 3.922 1.00 0.00 C ATOM 393 CE LYS X 20 40.733 17.055 5.357 1.00 0.00 C ATOM 394 NZ LYS X 20 40.312 18.484 5.434 1.00 0.00 N ATOM 0 H LYS X 20 42.563 13.241 0.477 1.00 0.00 H new ATOM 0 HA LYS X 20 42.381 13.504 2.445 1.00 0.00 H new ATOM 0 HB2 LYS X 20 40.778 15.263 1.708 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.486 14.257 2.332 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.162 14.537 4.594 1.00 0.00 H new ATOM 0 HG3 LYS X 20 41.840 14.816 4.175 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.281 17.064 3.267 1.00 0.00 H new ATOM 0 HD3 LYS X 20 39.574 16.785 3.554 1.00 0.00 H new ATOM 0 HE2 LYS X 20 40.130 16.450 6.034 1.00 0.00 H new ATOM 0 HE3 LYS X 20 41.770 16.953 5.677 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 40.420 18.826 6.410 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 40.906 19.055 4.800 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 39.316 18.569 5.146 1.00 0.00 H new ATOM 408 N ALA X 21 40.905 11.005 2.306 1.00 0.00 N ATOM 409 CA ALA X 21 40.434 9.742 3.048 1.00 0.00 C ATOM 410 C ALA X 21 39.312 9.256 2.297 1.00 0.00 C ATOM 411 O ALA X 21 38.266 8.894 2.836 1.00 0.00 O ATOM 412 CB ALA X 21 39.920 10.019 4.453 1.00 0.00 C ATOM 0 H ALA X 21 41.173 10.867 1.331 1.00 0.00 H new ATOM 0 HA ALA X 21 41.276 9.055 3.133 1.00 0.00 H new ATOM 0 HB1 ALA X 21 39.605 9.084 4.916 1.00 0.00 H new ATOM 0 HB2 ALA X 21 40.714 10.470 5.049 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.072 10.702 4.402 1.00 0.00 H new