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+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ -155:sc= -0.122 (180deg=-1.01) USER MOD Single : X 9 LYS NZ :NH3+ 150:sc= -0.249 (180deg=-1.26!) USER MOD Single : X 11 LYS NZ :NH3+ 150:sc= 0.116 (180deg=-0.499) USER MOD Single : X 12 ASN : amide:sc= -1.18 K(o=-1.2,f=-2.1) USER MOD Single : X 15 LYS NZ :NH3+ 139:sc= -3.58! (180deg=-4.71!) USER MOD Single : X 16 LYS NZ :NH3+ -151:sc= -2.63! (180deg=-4.16!) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ -156:sc= -0.145 (180deg=-0.86) USER MOD ----------------------------------------------------------------- ATOM 74 N LYS X 5 59.581 10.185 -1.392 1.00 0.00 N ATOM 75 CA LYS X 5 58.910 9.610 -0.235 1.00 0.00 C ATOM 76 C LYS X 5 58.192 8.331 -0.634 1.00 0.00 C ATOM 77 O LYS X 5 57.182 7.963 -0.035 1.00 0.00 O ATOM 78 CB LYS X 5 57.889 10.602 0.332 1.00 0.00 C ATOM 79 CG LYS X 5 58.557 11.955 0.634 1.00 0.00 C ATOM 80 CD LYS X 5 59.409 11.866 1.910 1.00 0.00 C ATOM 81 CE LYS X 5 59.814 13.275 2.351 1.00 0.00 C ATOM 82 NZ LYS X 5 60.754 13.182 3.506 1.00 0.00 N ATOM 0 HA LYS X 5 59.659 9.388 0.525 1.00 0.00 H new ATOM 0 HB2 LYS X 5 57.076 10.743 -0.381 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.448 10.197 1.243 1.00 0.00 H new ATOM 0 HG2 LYS X 5 59.183 12.253 -0.207 1.00 0.00 H new ATOM 0 HG3 LYS X 5 57.794 12.725 0.753 1.00 0.00 H new ATOM 0 HD2 LYS X 5 58.846 11.373 2.703 1.00 0.00 H new ATOM 0 HD3 LYS X 5 60.297 11.261 1.726 1.00 0.00 H new ATOM 0 HE2 LYS X 5 60.288 13.805 1.524 1.00 0.00 H new ATOM 0 HE3 LYS X 5 58.930 13.848 2.632 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 61.030 14.139 3.807 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 60.287 12.692 4.295 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 61.601 12.650 3.222 1.00 0.00 H new ATOM 96 N ILE X 6 58.706 7.662 -1.666 1.00 0.00 N ATOM 97 CA ILE X 6 58.082 6.434 -2.149 1.00 0.00 C ATOM 98 C ILE X 6 56.587 6.677 -2.333 1.00 0.00 C ATOM 99 O ILE X 6 55.760 5.814 -2.049 1.00 0.00 O ATOM 100 CB ILE X 6 58.300 5.270 -1.151 1.00 0.00 C ATOM 101 CG1 ILE X 6 59.779 5.257 -0.702 1.00 0.00 C ATOM 102 CG2 ILE X 6 57.906 3.912 -1.791 1.00 0.00 C ATOM 103 CD1 ILE X 6 60.718 5.252 -1.917 1.00 0.00 C ATOM 0 H ILE X 6 59.542 7.946 -2.177 1.00 0.00 H new ATOM 0 HA ILE X 6 58.539 6.157 -3.099 1.00 0.00 H new ATOM 0 HB ILE X 6 57.661 5.420 -0.281 1.00 0.00 H new ATOM 0 HG12 ILE X 6 59.983 6.130 -0.083 1.00 0.00 H new ATOM 0 HG13 ILE X 6 59.969 4.378 -0.086 1.00 0.00 H new ATOM 0 HG21 ILE X 6 58.068 3.110 -1.071 1.00 0.00 H new ATOM 0 HG22 ILE X 6 56.855 3.936 -2.077 1.00 0.00 H new ATOM 0 HG23 ILE X 6 58.519 3.735 -2.675 1.00 0.00 H new ATOM 0 HD11 ILE X 6 61.753 5.243 -1.577 1.00 0.00 H new ATOM 0 HD12 ILE X 6 60.527 4.365 -2.521 1.00 0.00 H new ATOM 0 HD13 ILE X 6 60.541 6.145 -2.517 1.00 0.00 H new ATOM 115 N ARG X 7 56.268 7.887 -2.792 1.00 0.00 N ATOM 116 CA ARG X 7 54.887 8.300 -3.004 1.00 0.00 C ATOM 117 C ARG X 7 54.162 8.417 -1.673 1.00 0.00 C ATOM 118 O ARG X 7 53.091 7.837 -1.497 1.00 0.00 O ATOM 119 CB ARG X 7 54.139 7.309 -3.908 1.00 0.00 C ATOM 120 CG ARG X 7 55.004 6.955 -5.123 1.00 0.00 C ATOM 121 CD ARG X 7 54.144 6.256 -6.181 1.00 0.00 C ATOM 122 NE ARG X 7 53.059 7.176 -6.624 1.00 0.00 N ATOM 123 CZ ARG X 7 52.241 6.811 -7.571 1.00 0.00 C ATOM 124 NH1 ARG X 7 52.525 5.779 -8.318 1.00 0.00 N ATOM 125 NH2 ARG X 7 51.137 7.477 -7.773 1.00 0.00 N ATOM 0 H ARG X 7 56.957 8.602 -3.025 1.00 0.00 H new ATOM 0 HA ARG X 7 54.905 9.272 -3.497 1.00 0.00 H new ATOM 0 HB2 ARG X 7 53.895 6.406 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.195 7.744 -4.237 1.00 0.00 H new ATOM 0 HG2 ARG X 7 55.449 7.858 -5.541 1.00 0.00 H new ATOM 0 HG3 ARG X 7 55.825 6.305 -4.820 1.00 0.00 H new ATOM 0 HD2 ARG X 7 54.760 5.966 -7.032 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.716 5.341 -5.771 1.00 0.00 H new ATOM 0 HE ARG X 7 52.956 8.092 -6.186 1.00 0.00 H new ATOM 0 HH11 ARG X 7 53.387 5.258 -8.161 1.00 0.00 H new ATOM 0 HH12 ARG X 7 51.884 5.494 -9.059 1.00 0.00 H new ATOM 0 HH21 ARG X 7 50.914 8.284 -7.190 1.00 0.00 H new ATOM 0 HH22 ARG X 7 50.497 7.191 -8.514 1.00 0.00 H new ATOM 139 N LYS X 8 54.746 9.163 -0.735 1.00 0.00 N ATOM 140 CA LYS X 8 54.115 9.325 0.565 1.00 0.00 C ATOM 141 C LYS X 8 53.948 8.014 1.260 1.00 0.00 C ATOM 142 O LYS X 8 54.706 7.072 1.033 1.00 0.00 O ATOM 143 CB LYS X 8 52.820 10.069 0.423 1.00 0.00 C ATOM 144 CG LYS X 8 53.075 11.361 -0.400 1.00 0.00 C ATOM 145 CD LYS X 8 52.053 12.447 -0.042 1.00 0.00 C ATOM 146 CE LYS X 8 52.413 13.742 -0.771 1.00 0.00 C ATOM 147 NZ LYS X 8 53.780 14.177 -0.365 1.00 0.00 N ATOM 0 H LYS X 8 55.634 9.652 -0.850 1.00 0.00 H new ATOM 0 HA LYS X 8 54.770 9.923 1.199 1.00 0.00 H new ATOM 0 HB2 LYS X 8 52.078 9.444 -0.075 1.00 0.00 H new ATOM 0 HB3 LYS X 8 52.419 10.320 1.405 1.00 0.00 H new ATOM 0 HG2 LYS X 8 54.083 11.727 -0.207 1.00 0.00 H new ATOM 0 HG3 LYS X 8 53.016 11.137 -1.465 1.00 0.00 H new ATOM 0 HD2 LYS X 8 51.050 12.125 -0.323 1.00 0.00 H new ATOM 0 HD3 LYS X 8 52.044 12.613 1.035 1.00 0.00 H new ATOM 0 HE2 LYS X 8 52.374 13.588 -1.849 1.00 0.00 H new ATOM 0 HE3 LYS X 8 51.687 14.519 -0.534 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 53.870 15.205 -0.494 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 53.938 13.939 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 54.488 13.691 -0.952 1.00 0.00 H new ATOM 161 N LYS X 9 52.959 7.952 2.107 1.00 0.00 N ATOM 162 CA LYS X 9 52.685 6.759 2.846 1.00 0.00 C ATOM 163 C LYS X 9 51.267 6.841 3.113 1.00 0.00 C ATOM 164 O LYS X 9 50.848 7.427 4.108 1.00 0.00 O ATOM 165 CB LYS X 9 53.495 6.685 4.145 1.00 0.00 C ATOM 166 CG LYS X 9 54.963 6.367 3.827 1.00 0.00 C ATOM 167 CD LYS X 9 55.753 6.099 5.130 1.00 0.00 C ATOM 168 CE LYS X 9 55.635 4.623 5.539 1.00 0.00 C ATOM 169 NZ LYS X 9 56.187 3.762 4.455 1.00 0.00 N ATOM 0 H LYS X 9 52.324 8.726 2.302 1.00 0.00 H new ATOM 0 HA LYS X 9 52.963 5.860 2.296 1.00 0.00 H new ATOM 0 HB2 LYS X 9 53.427 7.632 4.681 1.00 0.00 H new ATOM 0 HB3 LYS X 9 53.081 5.918 4.799 1.00 0.00 H new ATOM 0 HG2 LYS X 9 55.020 5.496 3.175 1.00 0.00 H new ATOM 0 HG3 LYS X 9 55.413 7.200 3.286 1.00 0.00 H new ATOM 0 HD2 LYS X 9 56.802 6.360 4.986 1.00 0.00 H new ATOM 0 HD3 LYS X 9 55.373 6.735 5.929 1.00 0.00 H new ATOM 0 HE2 LYS X 9 56.176 4.448 6.469 1.00 0.00 H new ATOM 0 HE3 LYS X 9 54.592 4.368 5.725 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 56.579 2.892 4.868 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 55.429 3.517 3.786 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 56.939 4.276 3.953 1.00 0.00 H new ATOM 183 N LEU X 10 50.496 6.383 2.139 1.00 0.00 N ATOM 184 CA LEU X 10 49.107 6.575 2.265 1.00 0.00 C ATOM 185 C LEU X 10 48.943 7.983 2.174 1.00 0.00 C ATOM 186 O LEU X 10 48.358 8.528 3.010 1.00 0.00 O ATOM 187 CB LEU X 10 48.555 5.941 3.567 1.00 0.00 C ATOM 188 CG LEU X 10 49.198 4.563 3.814 1.00 0.00 C ATOM 189 CD1 LEU X 10 48.465 3.863 4.963 1.00 0.00 C ATOM 190 CD2 LEU X 10 49.098 3.697 2.552 1.00 0.00 C ATOM 0 H LEU X 10 50.813 5.900 1.298 1.00 0.00 H new ATOM 0 HA LEU X 10 48.527 6.073 1.491 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.757 6.599 4.412 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.472 5.836 3.496 1.00 0.00 H new ATOM 0 HG LEU X 10 50.249 4.702 4.069 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.916 2.887 5.142 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.541 4.469 5.866 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.415 3.734 4.700 1.00 0.00 H new ATOM 0 HD21 LEU X 10 49.556 2.726 2.740 1.00 0.00 H new ATOM 0 HD22 LEU X 10 48.050 3.559 2.288 1.00 0.00 H new ATOM 0 HD23 LEU X 10 49.617 4.190 1.730 1.00 0.00 H new ATOM 202 N LYS X 11 49.514 8.559 1.088 1.00 0.00 N ATOM 203 CA LYS X 11 49.403 9.956 0.805 1.00 0.00 C ATOM 204 C LYS X 11 48.598 10.699 1.815 1.00 0.00 C ATOM 205 O LYS X 11 47.541 11.280 1.567 1.00 0.00 O ATOM 206 CB LYS X 11 49.025 10.216 -0.675 1.00 0.00 C ATOM 207 CG LYS X 11 50.046 9.579 -1.641 1.00 0.00 C ATOM 208 CD LYS X 11 49.424 9.359 -3.026 1.00 0.00 C ATOM 209 CE LYS X 11 50.454 8.700 -3.945 1.00 0.00 C ATOM 210 NZ LYS X 11 50.685 7.294 -3.505 1.00 0.00 N ATOM 0 H LYS X 11 50.060 8.041 0.400 1.00 0.00 H new ATOM 0 HA LYS X 11 50.396 10.392 0.917 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.033 9.811 -0.874 1.00 0.00 H new ATOM 0 HB3 LYS X 11 48.973 11.290 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS X 11 50.921 10.223 -1.729 1.00 0.00 H new ATOM 0 HG3 LYS X 11 50.390 8.627 -1.237 1.00 0.00 H new ATOM 0 HD2 LYS X 11 48.538 8.729 -2.943 1.00 0.00 H new ATOM 0 HD3 LYS X 11 49.100 10.311 -3.447 1.00 0.00 H new ATOM 0 HE2 LYS X 11 50.100 8.716 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS X 11 51.390 9.259 -3.920 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 50.938 6.710 -4.327 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 51.460 7.270 -2.812 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 49.818 6.920 -3.068 1.00 0.00 H new ATOM 224 N ASN X 12 49.164 10.577 3.005 1.00 0.00 N ATOM 225 CA ASN X 12 48.585 11.131 4.212 1.00 0.00 C ATOM 226 C ASN X 12 47.596 10.097 4.754 1.00 0.00 C ATOM 227 O ASN X 12 47.549 9.795 5.947 1.00 0.00 O ATOM 228 CB ASN X 12 48.003 12.539 3.977 1.00 0.00 C ATOM 229 CG ASN X 12 48.163 13.399 5.240 1.00 0.00 C ATOM 230 OD1 ASN X 12 48.251 12.879 6.335 1.00 0.00 O ATOM 231 ND2 ASN X 12 48.204 14.699 5.130 1.00 0.00 N ATOM 0 H ASN X 12 50.045 10.086 3.158 1.00 0.00 H new ATOM 0 HA ASN X 12 49.341 11.306 4.977 1.00 0.00 H new ATOM 0 HB2 ASN X 12 48.511 13.015 3.138 1.00 0.00 H new ATOM 0 HB3 ASN X 12 46.949 12.464 3.711 1.00 0.00 H new ATOM 0 HD21 ASN X 12 48.310 15.278 5.963 1.00 0.00 H new ATOM 0 HD22 ASN X 12 48.130 15.136 4.211 1.00 0.00 H new ATOM 238 N GLU X 13 46.952 9.447 3.789 1.00 0.00 N ATOM 239 CA GLU X 13 46.098 8.292 3.998 1.00 0.00 C ATOM 240 C GLU X 13 45.799 7.660 2.601 1.00 0.00 C ATOM 241 O GLU X 13 44.894 6.842 2.518 1.00 0.00 O ATOM 242 CB GLU X 13 44.797 8.566 4.817 1.00 0.00 C ATOM 243 CG GLU X 13 44.734 7.653 6.054 1.00 0.00 C ATOM 244 CD GLU X 13 44.701 6.190 5.605 1.00 0.00 C ATOM 245 OE1 GLU X 13 43.618 5.701 5.326 1.00 0.00 O ATOM 246 OE2 GLU X 13 45.758 5.584 5.548 1.00 0.00 O ATOM 0 H GLU X 13 47.015 9.722 2.809 1.00 0.00 H new ATOM 0 HA GLU X 13 46.638 7.591 4.634 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.769 9.611 5.127 1.00 0.00 H new ATOM 0 HB3 GLU X 13 43.923 8.397 4.188 1.00 0.00 H new ATOM 0 HG2 GLU X 13 45.599 7.829 6.694 1.00 0.00 H new ATOM 0 HG3 GLU X 13 43.848 7.884 6.645 1.00 0.00 H new ATOM 253 N ILE X 14 46.581 8.049 1.502 1.00 0.00 N ATOM 254 CA ILE X 14 46.412 7.543 0.147 1.00 0.00 C ATOM 255 C ILE X 14 45.973 8.719 -0.666 1.00 0.00 C ATOM 256 O ILE X 14 45.661 8.585 -1.840 1.00 0.00 O ATOM 257 CB ILE X 14 45.486 6.296 -0.053 1.00 0.00 C ATOM 258 CG1 ILE X 14 46.174 5.068 0.592 1.00 0.00 C ATOM 259 CG2 ILE X 14 45.279 6.030 -1.569 1.00 0.00 C ATOM 260 CD1 ILE X 14 45.272 3.811 0.557 1.00 0.00 C ATOM 0 H ILE X 14 47.338 8.728 1.582 1.00 0.00 H new ATOM 0 HA ILE X 14 47.366 7.124 -0.174 1.00 0.00 H new ATOM 0 HB ILE X 14 44.516 6.477 0.411 1.00 0.00 H new ATOM 0 HG12 ILE X 14 47.107 4.859 0.068 1.00 0.00 H new ATOM 0 HG13 ILE X 14 46.433 5.299 1.625 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.634 5.161 -1.701 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.814 6.901 -2.031 1.00 0.00 H new ATOM 0 HG23 ILE X 14 46.243 5.841 -2.040 1.00 0.00 H new ATOM 0 HD11 ILE X 14 45.795 2.975 1.020 1.00 0.00 H new ATOM 0 HD12 ILE X 14 44.350 4.009 1.104 1.00 0.00 H new ATOM 0 HD13 ILE X 14 45.034 3.562 -0.477 1.00 0.00 H new ATOM 272 N LYS X 15 46.115 9.928 -0.029 1.00 0.00 N ATOM 273 CA LYS X 15 45.867 11.209 -0.726 1.00 0.00 C ATOM 274 C LYS X 15 45.275 12.210 0.098 1.00 0.00 C ATOM 275 O LYS X 15 44.140 12.077 0.520 1.00 0.00 O ATOM 276 CB LYS X 15 45.028 11.094 -1.992 1.00 0.00 C ATOM 277 CG LYS X 15 45.889 10.728 -3.238 1.00 0.00 C ATOM 278 CD LYS X 15 46.114 11.970 -4.121 1.00 0.00 C ATOM 279 CE LYS X 15 47.078 11.638 -5.274 1.00 0.00 C ATOM 280 NZ LYS X 15 46.910 10.213 -5.681 1.00 0.00 N ATOM 0 H LYS X 15 46.395 10.027 0.947 1.00 0.00 H new ATOM 0 HA LYS X 15 46.877 11.512 -1.002 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.259 10.335 -1.848 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.514 12.038 -2.172 1.00 0.00 H new ATOM 0 HG2 LYS X 15 46.849 10.323 -2.918 1.00 0.00 H new ATOM 0 HG3 LYS X 15 45.391 9.949 -3.816 1.00 0.00 H new ATOM 0 HD2 LYS X 15 45.162 12.317 -4.522 1.00 0.00 H new ATOM 0 HD3 LYS X 15 46.521 12.783 -3.520 1.00 0.00 H new ATOM 0 HE2 LYS X 15 46.883 12.293 -6.123 1.00 0.00 H new ATOM 0 HE3 LYS X 15 48.107 11.818 -4.963 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 46.945 10.142 -6.718 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 47.675 9.642 -5.269 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 45.993 9.860 -5.340 1.00 0.00 H new ATOM 294 N LYS X 16 46.049 13.290 0.311 1.00 0.00 N ATOM 295 CA LYS X 16 45.562 14.383 1.113 1.00 0.00 C ATOM 296 C LYS X 16 45.097 13.783 2.431 1.00 0.00 C ATOM 297 O LYS X 16 44.828 14.465 3.414 1.00 0.00 O ATOM 298 CB LYS X 16 44.392 14.905 0.344 1.00 0.00 C ATOM 299 CG LYS X 16 43.696 16.076 1.057 1.00 0.00 C ATOM 300 CD LYS X 16 44.620 17.305 1.213 1.00 0.00 C ATOM 301 CE LYS X 16 45.226 17.721 -0.141 1.00 0.00 C ATOM 302 NZ LYS X 16 46.477 16.949 -0.394 1.00 0.00 N ATOM 0 H LYS X 16 46.991 13.411 -0.060 1.00 0.00 H new ATOM 0 HA LYS X 16 46.293 15.166 1.313 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.725 15.230 -0.642 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.674 14.100 0.189 1.00 0.00 H new ATOM 0 HG2 LYS X 16 42.807 16.363 0.496 1.00 0.00 H new ATOM 0 HG3 LYS X 16 43.360 15.750 2.041 1.00 0.00 H new ATOM 0 HD2 LYS X 16 44.055 18.137 1.633 1.00 0.00 H new ATOM 0 HD3 LYS X 16 45.420 17.075 1.917 1.00 0.00 H new ATOM 0 HE2 LYS X 16 44.509 17.541 -0.942 1.00 0.00 H new ATOM 0 HE3 LYS X 16 45.441 18.790 -0.140 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 47.120 17.514 -0.984 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 46.940 16.731 0.512 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 46.245 16.063 -0.886 1.00 0.00 H new ATOM 316 N LYS X 17 45.014 12.461 2.306 1.00 0.00 N ATOM 317 CA LYS X 17 44.581 11.480 3.333 1.00 0.00 C ATOM 318 C LYS X 17 43.547 10.462 2.758 1.00 0.00 C ATOM 319 O LYS X 17 42.677 10.100 3.475 1.00 0.00 O ATOM 320 CB LYS X 17 43.985 12.153 4.626 1.00 0.00 C ATOM 321 CG LYS X 17 45.091 12.569 5.626 1.00 0.00 C ATOM 322 CD LYS X 17 44.474 12.798 7.012 1.00 0.00 C ATOM 323 CE LYS X 17 45.562 13.250 7.988 1.00 0.00 C ATOM 324 NZ LYS X 17 44.957 13.489 9.329 1.00 0.00 N ATOM 0 H LYS X 17 45.261 12.002 1.430 1.00 0.00 H new ATOM 0 HA LYS X 17 45.489 10.952 3.623 1.00 0.00 H new ATOM 0 HB2 LYS X 17 43.404 13.030 4.343 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.299 11.459 5.112 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.855 11.794 5.681 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.583 13.478 5.281 1.00 0.00 H new ATOM 0 HD2 LYS X 17 43.689 13.552 6.952 1.00 0.00 H new ATOM 0 HD3 LYS X 17 44.008 11.880 7.370 1.00 0.00 H new ATOM 0 HE2 LYS X 17 46.341 12.491 8.058 1.00 0.00 H new ATOM 0 HE3 LYS X 17 46.037 14.161 7.624 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 45.696 13.796 9.993 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 44.229 14.228 9.255 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 44.523 12.610 9.676 1.00 0.00 H new ATOM 338 N TRP X 18 43.712 10.034 1.478 1.00 0.00 N ATOM 339 CA TRP X 18 42.879 9.110 0.669 1.00 0.00 C ATOM 340 C TRP X 18 41.997 9.845 -0.195 1.00 0.00 C ATOM 341 O TRP X 18 40.890 9.417 -0.417 1.00 0.00 O ATOM 342 CB TRP X 18 42.178 7.884 1.340 1.00 0.00 C ATOM 343 CG TRP X 18 42.073 6.696 0.412 1.00 0.00 C ATOM 344 CD1 TRP X 18 42.056 6.741 -0.944 1.00 0.00 C ATOM 345 CD2 TRP X 18 41.915 5.292 0.772 1.00 0.00 C ATOM 346 NE1 TRP X 18 41.924 5.454 -1.438 1.00 0.00 N ATOM 347 CE2 TRP X 18 41.831 4.525 -0.426 1.00 0.00 C ATOM 348 CE3 TRP X 18 41.848 4.609 2.013 1.00 0.00 C ATOM 349 CZ2 TRP X 18 41.682 3.126 -0.393 1.00 0.00 C ATOM 350 CZ3 TRP X 18 41.697 3.202 2.049 1.00 0.00 C ATOM 351 CH2 TRP X 18 41.615 2.464 0.848 1.00 0.00 C ATOM 0 H TRP X 18 44.511 10.361 0.935 1.00 0.00 H new ATOM 0 HA TRP X 18 43.642 8.577 0.101 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.734 7.596 2.232 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.180 8.175 1.667 1.00 0.00 H new ATOM 0 HD1 TRP X 18 42.133 7.637 -1.542 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.899 5.222 -2.431 1.00 0.00 H new ATOM 0 HE3 TRP X 18 41.913 5.166 2.936 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 41.619 2.564 -1.313 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 41.644 2.691 2.999 1.00 0.00 H new ATOM 0 HH2 TRP X 18 41.501 1.391 0.881 1.00 0.00 H new ATOM 362 N ARG X 19 42.481 11.019 -0.661 1.00 0.00 N ATOM 363 CA ARG X 19 41.662 11.870 -1.409 1.00 0.00 C ATOM 364 C ARG X 19 40.888 12.284 -0.233 1.00 0.00 C ATOM 365 O ARG X 19 39.779 11.894 -0.019 1.00 0.00 O ATOM 366 CB ARG X 19 40.873 11.132 -2.471 1.00 0.00 C ATOM 367 CG ARG X 19 41.834 10.385 -3.400 1.00 0.00 C ATOM 368 CD ARG X 19 41.062 9.806 -4.591 1.00 0.00 C ATOM 369 NE ARG X 19 42.027 9.343 -5.627 1.00 0.00 N ATOM 370 CZ ARG X 19 42.743 10.214 -6.285 1.00 0.00 C ATOM 371 NH1 ARG X 19 44.045 10.127 -6.275 1.00 0.00 N ATOM 372 NH2 ARG X 19 42.158 11.169 -6.952 1.00 0.00 N ATOM 0 H ARG X 19 43.432 11.356 -0.510 1.00 0.00 H new ATOM 0 HA ARG X 19 42.108 12.654 -2.021 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.184 10.429 -2.003 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.270 11.836 -3.045 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.612 11.062 -3.754 1.00 0.00 H new ATOM 0 HG3 ARG X 19 42.333 9.584 -2.854 1.00 0.00 H new ATOM 0 HD2 ARG X 19 40.436 8.976 -4.264 1.00 0.00 H new ATOM 0 HD3 ARG X 19 40.397 10.561 -5.009 1.00 0.00 H new ATOM 0 HE ARG X 19 42.128 8.347 -5.822 1.00 0.00 H new ATOM 0 HH11 ARG X 19 44.502 9.379 -5.753 1.00 0.00 H new ATOM 0 HH12 ARG X 19 44.606 10.807 -6.789 1.00 0.00 H new ATOM 0 HH21 ARG X 19 41.140 11.236 -6.960 1.00 0.00 H new ATOM 0 HH22 ARG X 19 42.718 11.849 -7.466 1.00 0.00 H new ATOM 386 N LYS X 20 41.730 12.865 0.614 1.00 0.00 N ATOM 387 CA LYS X 20 41.542 13.279 1.988 1.00 0.00 C ATOM 388 C LYS X 20 41.068 12.254 2.876 1.00 0.00 C ATOM 389 O LYS X 20 40.857 12.527 4.047 1.00 0.00 O ATOM 390 CB LYS X 20 40.819 14.588 2.211 1.00 0.00 C ATOM 391 CG LYS X 20 41.160 15.223 3.596 1.00 0.00 C ATOM 392 CD LYS X 20 40.960 16.745 3.541 1.00 0.00 C ATOM 393 CE LYS X 20 41.151 17.334 4.940 1.00 0.00 C ATOM 394 NZ LYS X 20 40.132 16.760 5.864 1.00 0.00 N ATOM 0 H LYS X 20 42.679 13.081 0.308 1.00 0.00 H new ATOM 0 HA LYS X 20 42.576 13.483 2.268 1.00 0.00 H new ATOM 0 HB2 LYS X 20 41.084 15.287 1.418 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.744 14.423 2.144 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.524 14.792 4.369 1.00 0.00 H new ATOM 0 HG3 LYS X 20 42.191 14.993 3.867 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.672 17.191 2.846 1.00 0.00 H new ATOM 0 HD3 LYS X 20 39.962 16.978 3.169 1.00 0.00 H new ATOM 0 HE2 LYS X 20 42.154 17.113 5.305 1.00 0.00 H new ATOM 0 HE3 LYS X 20 41.056 18.419 4.905 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 39.980 17.411 6.661 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 39.237 16.624 5.352 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 40.467 15.844 6.225 1.00 0.00 H new ATOM 408 N ALA X 21 40.940 11.099 2.315 1.00 0.00 N ATOM 409 CA ALA X 21 40.417 9.903 3.129 1.00 0.00 C ATOM 410 C ALA X 21 39.261 9.442 2.412 1.00 0.00 C ATOM 411 O ALA X 21 38.204 9.153 2.974 1.00 0.00 O ATOM 412 CB ALA X 21 39.940 10.281 4.525 1.00 0.00 C ATOM 0 H ALA X 21 41.163 10.897 1.340 1.00 0.00 H new ATOM 0 HA ALA X 21 41.220 9.175 3.244 1.00 0.00 H new ATOM 0 HB1 ALA X 21 39.585 9.390 5.042 1.00 0.00 H new ATOM 0 HB2 ALA X 21 40.765 10.721 5.085 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.128 11.004 4.449 1.00 0.00 H new