USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 247 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 3 LYS NZ :NH3+ -169:sc=-0.00138 (180deg=-0.167) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 11 LYS NZ :NH3+ 157:sc= -0.0499 (180deg=-0.457) USER MOD Single : X 12 ASN : amide:sc= -5.31! C(o=-5.3!,f=-11!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ -125:sc= -0.699 (180deg=-2.48!) USER MOD Single : X 17 LYS NZ :NH3+ -125:sc= -0.0531 (180deg=-0.593) USER MOD Single : X 20 LYS NZ :NH3+ 162:sc= -0.109 (180deg=-0.67) USER MOD ----------------------------------------------------------------- ATOM 13 N GLY X 2 47.583 3.520 10.981 1.00 0.00 N ATOM 14 CA GLY X 2 48.511 4.494 10.442 1.00 0.00 C ATOM 15 C GLY X 2 48.849 4.212 8.990 1.00 0.00 C ATOM 16 O GLY X 2 48.915 5.129 8.170 1.00 0.00 O ATOM 0 HA2 GLY X 2 48.080 5.492 10.527 1.00 0.00 H new ATOM 0 HA3 GLY X 2 49.426 4.490 11.035 1.00 0.00 H new ATOM 20 N LYS X 3 49.066 2.940 8.673 1.00 0.00 N ATOM 21 CA LYS X 3 49.399 2.551 7.309 1.00 0.00 C ATOM 22 C LYS X 3 48.384 3.128 6.324 1.00 0.00 C ATOM 23 O LYS X 3 48.630 4.161 5.703 1.00 0.00 O ATOM 24 CB LYS X 3 49.430 1.024 7.194 1.00 0.00 C ATOM 25 CG LYS X 3 50.427 0.458 8.207 1.00 0.00 C ATOM 26 CD LYS X 3 50.426 -1.071 8.124 1.00 0.00 C ATOM 27 CE LYS X 3 51.217 -1.648 9.300 1.00 0.00 C ATOM 28 NZ LYS X 3 52.649 -1.247 9.179 1.00 0.00 N ATOM 0 H LYS X 3 49.018 2.167 9.337 1.00 0.00 H new ATOM 0 HA LYS X 3 50.384 2.949 7.065 1.00 0.00 H new ATOM 0 HB2 LYS X 3 48.437 0.614 7.377 1.00 0.00 H new ATOM 0 HB3 LYS X 3 49.715 0.730 6.184 1.00 0.00 H new ATOM 0 HG2 LYS X 3 51.426 0.843 8.004 1.00 0.00 H new ATOM 0 HG3 LYS X 3 50.160 0.778 9.214 1.00 0.00 H new ATOM 0 HD2 LYS X 3 49.403 -1.446 8.142 1.00 0.00 H new ATOM 0 HD3 LYS X 3 50.868 -1.395 7.182 1.00 0.00 H new ATOM 0 HE2 LYS X 3 50.805 -1.286 10.242 1.00 0.00 H new ATOM 0 HE3 LYS X 3 51.132 -2.735 9.311 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 53.219 -1.784 9.863 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 52.985 -1.447 8.215 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 52.742 -0.230 9.374 1.00 0.00 H new ATOM 42 N GLU X 4 47.239 2.457 6.189 1.00 0.00 N ATOM 43 CA GLU X 4 46.186 2.915 5.279 1.00 0.00 C ATOM 44 C GLU X 4 45.225 3.846 6.012 1.00 0.00 C ATOM 45 O GLU X 4 44.033 3.561 6.128 1.00 0.00 O ATOM 46 CB GLU X 4 45.415 1.714 4.725 1.00 0.00 C ATOM 47 CG GLU X 4 46.403 0.650 4.238 1.00 0.00 C ATOM 48 CD GLU X 4 47.321 1.251 3.173 1.00 0.00 C ATOM 49 OE1 GLU X 4 46.805 1.780 2.203 1.00 0.00 O ATOM 50 OE2 GLU X 4 48.526 1.172 3.346 1.00 0.00 O ATOM 0 H GLU X 4 47.017 1.599 6.695 1.00 0.00 H new ATOM 0 HA GLU X 4 46.648 3.458 4.454 1.00 0.00 H new ATOM 0 HB2 GLU X 4 44.767 1.297 5.496 1.00 0.00 H new ATOM 0 HB3 GLU X 4 44.771 2.030 3.904 1.00 0.00 H new ATOM 0 HG2 GLU X 4 46.995 0.279 5.075 1.00 0.00 H new ATOM 0 HG3 GLU X 4 45.862 -0.202 3.827 1.00 0.00 H new ATOM 57 N LYS X 5 45.759 4.960 6.501 1.00 0.00 N ATOM 58 CA LYS X 5 44.962 5.949 7.227 1.00 0.00 C ATOM 59 C LYS X 5 45.564 7.335 6.995 1.00 0.00 C ATOM 60 O LYS X 5 44.864 8.287 6.651 1.00 0.00 O ATOM 61 CB LYS X 5 44.954 5.597 8.733 1.00 0.00 C ATOM 62 CG LYS X 5 43.638 6.039 9.393 1.00 0.00 C ATOM 63 CD LYS X 5 43.435 7.547 9.208 1.00 0.00 C ATOM 64 CE LYS X 5 42.337 8.041 10.155 1.00 0.00 C ATOM 65 NZ LYS X 5 41.941 9.427 9.776 1.00 0.00 N ATOM 0 H LYS X 5 46.745 5.204 6.408 1.00 0.00 H new ATOM 0 HA LYS X 5 43.933 5.946 6.868 1.00 0.00 H new ATOM 0 HB2 LYS X 5 45.086 4.523 8.860 1.00 0.00 H new ATOM 0 HB3 LYS X 5 45.795 6.082 9.228 1.00 0.00 H new ATOM 0 HG2 LYS X 5 42.802 5.495 8.954 1.00 0.00 H new ATOM 0 HG3 LYS X 5 43.655 5.794 10.455 1.00 0.00 H new ATOM 0 HD2 LYS X 5 44.367 8.076 9.409 1.00 0.00 H new ATOM 0 HD3 LYS X 5 43.162 7.763 8.175 1.00 0.00 H new ATOM 0 HE2 LYS X 5 41.473 7.378 10.105 1.00 0.00 H new ATOM 0 HE3 LYS X 5 42.694 8.022 11.185 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 41.196 9.763 10.419 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 42.767 10.055 9.845 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 41.584 9.431 8.799 1.00 0.00 H new ATOM 79 N ILE X 6 46.877 7.420 7.167 1.00 0.00 N ATOM 80 CA ILE X 6 47.593 8.670 6.959 1.00 0.00 C ATOM 81 C ILE X 6 49.095 8.407 6.972 1.00 0.00 C ATOM 82 O ILE X 6 49.721 8.311 8.025 1.00 0.00 O ATOM 83 CB ILE X 6 47.214 9.724 8.033 1.00 0.00 C ATOM 84 CG1 ILE X 6 48.053 10.997 7.835 1.00 0.00 C ATOM 85 CG2 ILE X 6 47.433 9.161 9.454 1.00 0.00 C ATOM 86 CD1 ILE X 6 47.556 12.091 8.784 1.00 0.00 C ATOM 0 H ILE X 6 47.467 6.638 7.450 1.00 0.00 H new ATOM 0 HA ILE X 6 47.307 9.075 5.988 1.00 0.00 H new ATOM 0 HB ILE X 6 46.158 9.969 7.920 1.00 0.00 H new ATOM 0 HG12 ILE X 6 49.105 10.785 8.027 1.00 0.00 H new ATOM 0 HG13 ILE X 6 47.979 11.336 6.802 1.00 0.00 H new ATOM 0 HG21 ILE X 6 47.161 9.917 10.191 1.00 0.00 H new ATOM 0 HG22 ILE X 6 46.811 8.277 9.595 1.00 0.00 H new ATOM 0 HG23 ILE X 6 48.481 8.891 9.581 1.00 0.00 H new ATOM 0 HD11 ILE X 6 48.151 12.993 8.643 1.00 0.00 H new ATOM 0 HD12 ILE X 6 46.510 12.310 8.571 1.00 0.00 H new ATOM 0 HD13 ILE X 6 47.653 11.750 9.815 1.00 0.00 H new ATOM 98 N ARG X 7 49.646 8.270 5.774 1.00 0.00 N ATOM 99 CA ARG X 7 51.068 7.986 5.570 1.00 0.00 C ATOM 100 C ARG X 7 51.190 7.694 4.095 1.00 0.00 C ATOM 101 O ARG X 7 52.271 7.599 3.515 1.00 0.00 O ATOM 102 CB ARG X 7 51.523 6.773 6.404 1.00 0.00 C ATOM 103 CG ARG X 7 52.889 6.273 5.913 1.00 0.00 C ATOM 104 CD ARG X 7 53.482 5.300 6.936 1.00 0.00 C ATOM 105 NE ARG X 7 54.779 4.775 6.426 1.00 0.00 N ATOM 106 CZ ARG X 7 55.813 5.568 6.335 1.00 0.00 C ATOM 107 NH1 ARG X 7 56.674 5.408 5.369 1.00 0.00 N ATOM 108 NH2 ARG X 7 55.985 6.519 7.212 1.00 0.00 N ATOM 0 H ARG X 7 49.117 8.353 4.906 1.00 0.00 H new ATOM 0 HA ARG X 7 51.697 8.819 5.884 1.00 0.00 H new ATOM 0 HB2 ARG X 7 51.586 7.049 7.457 1.00 0.00 H new ATOM 0 HB3 ARG X 7 50.786 5.973 6.328 1.00 0.00 H new ATOM 0 HG2 ARG X 7 52.780 5.779 4.948 1.00 0.00 H new ATOM 0 HG3 ARG X 7 53.564 7.116 5.765 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.632 5.805 7.890 1.00 0.00 H new ATOM 0 HD3 ARG X 7 52.790 4.478 7.116 1.00 0.00 H new ATOM 0 HE ARG X 7 54.860 3.797 6.148 1.00 0.00 H new ATOM 0 HH11 ARG X 7 56.540 4.664 4.685 1.00 0.00 H new ATOM 0 HH12 ARG X 7 57.481 6.027 5.298 1.00 0.00 H new ATOM 0 HH21 ARG X 7 55.312 6.643 7.968 1.00 0.00 H new ATOM 0 HH22 ARG X 7 56.792 7.138 7.141 1.00 0.00 H new ATOM 122 N LYS X 8 50.006 7.608 3.524 1.00 0.00 N ATOM 123 CA LYS X 8 49.788 7.389 2.148 1.00 0.00 C ATOM 124 C LYS X 8 48.312 7.160 1.947 1.00 0.00 C ATOM 125 O LYS X 8 47.639 7.991 1.389 1.00 0.00 O ATOM 126 CB LYS X 8 50.586 6.217 1.579 1.00 0.00 C ATOM 127 CG LYS X 8 50.474 4.954 2.473 1.00 0.00 C ATOM 128 CD LYS X 8 51.752 4.111 2.353 1.00 0.00 C ATOM 129 CE LYS X 8 51.561 2.788 3.099 1.00 0.00 C ATOM 130 NZ LYS X 8 52.851 2.040 3.118 1.00 0.00 N ATOM 0 H LYS X 8 49.139 7.696 4.053 1.00 0.00 H new ATOM 0 HA LYS X 8 50.136 8.269 1.607 1.00 0.00 H new ATOM 0 HB2 LYS X 8 50.226 5.985 0.576 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.634 6.503 1.484 1.00 0.00 H new ATOM 0 HG2 LYS X 8 50.317 5.246 3.511 1.00 0.00 H new ATOM 0 HG3 LYS X 8 49.609 4.362 2.174 1.00 0.00 H new ATOM 0 HD2 LYS X 8 51.978 3.920 1.304 1.00 0.00 H new ATOM 0 HD3 LYS X 8 52.600 4.656 2.768 1.00 0.00 H new ATOM 0 HE2 LYS X 8 51.223 2.978 4.118 1.00 0.00 H new ATOM 0 HE3 LYS X 8 50.789 2.192 2.613 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 52.723 1.141 3.624 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 53.155 1.848 2.142 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 53.575 2.609 3.601 1.00 0.00 H new ATOM 144 N LYS X 9 47.789 6.013 2.360 1.00 0.00 N ATOM 145 CA LYS X 9 46.375 5.748 2.109 1.00 0.00 C ATOM 146 C LYS X 9 46.167 5.806 0.595 1.00 0.00 C ATOM 147 O LYS X 9 45.051 5.792 0.076 1.00 0.00 O ATOM 148 CB LYS X 9 45.532 6.825 2.784 1.00 0.00 C ATOM 149 CG LYS X 9 44.097 6.326 2.996 1.00 0.00 C ATOM 150 CD LYS X 9 43.269 7.417 3.677 1.00 0.00 C ATOM 151 CE LYS X 9 41.854 6.897 3.933 1.00 0.00 C ATOM 152 NZ LYS X 9 41.010 7.999 4.476 1.00 0.00 N ATOM 0 H LYS X 9 48.296 5.277 2.851 1.00 0.00 H new ATOM 0 HA LYS X 9 46.081 4.775 2.504 1.00 0.00 H new ATOM 0 HB2 LYS X 9 45.975 7.095 3.742 1.00 0.00 H new ATOM 0 HB3 LYS X 9 45.524 7.726 2.171 1.00 0.00 H new ATOM 0 HG2 LYS X 9 43.649 6.060 2.039 1.00 0.00 H new ATOM 0 HG3 LYS X 9 44.102 5.424 3.608 1.00 0.00 H new ATOM 0 HD2 LYS X 9 43.736 7.710 4.617 1.00 0.00 H new ATOM 0 HD3 LYS X 9 43.233 8.307 3.049 1.00 0.00 H new ATOM 0 HE2 LYS X 9 41.422 6.516 3.008 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.883 6.066 4.637 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 40.048 7.646 4.650 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 41.419 8.343 5.368 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 40.973 8.779 3.789 1.00 0.00 H new ATOM 166 N LEU X 10 47.303 5.975 -0.061 1.00 0.00 N ATOM 167 CA LEU X 10 47.406 6.166 -1.488 1.00 0.00 C ATOM 168 C LEU X 10 47.223 7.662 -1.699 1.00 0.00 C ATOM 169 O LEU X 10 46.485 8.072 -2.589 1.00 0.00 O ATOM 170 CB LEU X 10 46.326 5.345 -2.240 1.00 0.00 C ATOM 171 CG LEU X 10 46.823 4.929 -3.633 1.00 0.00 C ATOM 172 CD1 LEU X 10 45.791 4.008 -4.287 1.00 0.00 C ATOM 173 CD2 LEU X 10 47.018 6.169 -4.509 1.00 0.00 C ATOM 0 H LEU X 10 48.209 5.982 0.408 1.00 0.00 H new ATOM 0 HA LEU X 10 48.362 5.820 -1.881 1.00 0.00 H new ATOM 0 HB2 LEU X 10 46.070 4.458 -1.661 1.00 0.00 H new ATOM 0 HB3 LEU X 10 45.416 5.937 -2.336 1.00 0.00 H new ATOM 0 HG LEU X 10 47.774 4.406 -3.531 1.00 0.00 H new ATOM 0 HD11 LEU X 10 46.142 3.712 -5.276 1.00 0.00 H new ATOM 0 HD12 LEU X 10 45.653 3.120 -3.670 1.00 0.00 H new ATOM 0 HD13 LEU X 10 44.842 4.535 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU X 10 47.370 5.866 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU X 10 46.069 6.697 -4.609 1.00 0.00 H new ATOM 0 HD23 LEU X 10 47.753 6.828 -4.048 1.00 0.00 H new ATOM 185 N LYS X 11 47.869 8.466 -0.810 1.00 0.00 N ATOM 186 CA LYS X 11 47.740 9.913 -0.821 1.00 0.00 C ATOM 187 C LYS X 11 48.065 10.446 0.487 1.00 0.00 C ATOM 188 O LYS X 11 49.063 11.126 0.539 1.00 0.00 O ATOM 189 CB LYS X 11 46.316 10.419 -1.208 1.00 0.00 C ATOM 190 CG LYS X 11 45.234 9.752 -0.317 1.00 0.00 C ATOM 191 CD LYS X 11 43.921 9.601 -1.099 1.00 0.00 C ATOM 192 CE LYS X 11 42.812 9.139 -0.152 1.00 0.00 C ATOM 193 NZ LYS X 11 42.467 10.243 0.787 1.00 0.00 N ATOM 0 H LYS X 11 48.485 8.112 -0.078 1.00 0.00 H new ATOM 0 HA LYS X 11 48.433 10.264 -1.586 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.267 11.502 -1.098 1.00 0.00 H new ATOM 0 HB3 LYS X 11 46.118 10.196 -2.257 1.00 0.00 H new ATOM 0 HG2 LYS X 11 45.581 8.774 0.018 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.066 10.354 0.576 1.00 0.00 H new ATOM 0 HD2 LYS X 11 43.648 10.551 -1.559 1.00 0.00 H new ATOM 0 HD3 LYS X 11 44.047 8.880 -1.907 1.00 0.00 H new ATOM 0 HE2 LYS X 11 41.931 8.845 -0.723 1.00 0.00 H new ATOM 0 HE3 LYS X 11 43.138 8.261 0.406 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 41.503 10.101 1.150 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 43.139 10.246 1.581 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 42.518 11.153 0.286 1.00 0.00 H new ATOM 207 N ASN X 12 47.260 10.247 1.539 1.00 0.00 N ATOM 208 CA ASN X 12 47.573 10.942 2.801 1.00 0.00 C ATOM 209 C ASN X 12 47.393 12.413 2.466 1.00 0.00 C ATOM 210 O ASN X 12 46.704 13.220 3.089 1.00 0.00 O ATOM 211 CB ASN X 12 49.073 10.769 3.165 1.00 0.00 C ATOM 212 CG ASN X 12 49.365 11.475 4.491 1.00 0.00 C ATOM 213 OD1 ASN X 12 49.828 10.856 5.429 1.00 0.00 O ATOM 214 ND2 ASN X 12 49.120 12.750 4.609 1.00 0.00 N ATOM 0 H ASN X 12 46.434 9.648 1.551 1.00 0.00 H new ATOM 0 HA ASN X 12 46.957 10.568 3.618 1.00 0.00 H new ATOM 0 HB2 ASN X 12 49.319 9.710 3.244 1.00 0.00 H new ATOM 0 HB3 ASN X 12 49.699 11.184 2.375 1.00 0.00 H new ATOM 0 HD21 ASN X 12 49.317 13.228 5.488 1.00 0.00 H new ATOM 0 HD22 ASN X 12 48.731 13.270 3.822 1.00 0.00 H new ATOM 221 N GLU X 13 48.176 12.614 1.462 1.00 0.00 N ATOM 222 CA GLU X 13 48.523 13.749 0.734 1.00 0.00 C ATOM 223 C GLU X 13 49.955 13.796 1.110 1.00 0.00 C ATOM 224 O GLU X 13 50.369 14.639 1.906 1.00 0.00 O ATOM 225 CB GLU X 13 47.725 15.004 1.138 1.00 0.00 C ATOM 226 CG GLU X 13 46.284 14.882 0.633 1.00 0.00 C ATOM 227 CD GLU X 13 45.457 16.057 1.157 1.00 0.00 C ATOM 228 OE1 GLU X 13 44.831 15.900 2.192 1.00 0.00 O ATOM 229 OE2 GLU X 13 45.464 17.095 0.516 1.00 0.00 O ATOM 0 H GLU X 13 48.673 11.811 1.076 1.00 0.00 H new ATOM 0 HA GLU X 13 48.317 13.717 -0.336 1.00 0.00 H new ATOM 0 HB2 GLU X 13 47.733 15.119 2.222 1.00 0.00 H new ATOM 0 HB3 GLU X 13 48.193 15.895 0.720 1.00 0.00 H new ATOM 0 HG2 GLU X 13 46.269 14.871 -0.457 1.00 0.00 H new ATOM 0 HG3 GLU X 13 45.849 13.940 0.967 1.00 0.00 H new ATOM 236 N ILE X 14 50.729 12.824 0.538 1.00 0.00 N ATOM 237 CA ILE X 14 52.175 12.735 0.881 1.00 0.00 C ATOM 238 C ILE X 14 52.650 11.519 0.177 1.00 0.00 C ATOM 239 O ILE X 14 53.433 10.700 0.655 1.00 0.00 O ATOM 240 CB ILE X 14 52.448 12.655 2.452 1.00 0.00 C ATOM 241 CG1 ILE X 14 53.760 13.393 2.782 1.00 0.00 C ATOM 242 CG2 ILE X 14 52.537 11.199 3.007 1.00 0.00 C ATOM 243 CD1 ILE X 14 53.986 13.384 4.297 1.00 0.00 C ATOM 0 H ILE X 14 50.395 12.127 -0.128 1.00 0.00 H new ATOM 0 HA ILE X 14 52.708 13.634 0.571 1.00 0.00 H new ATOM 0 HB ILE X 14 51.590 13.125 2.934 1.00 0.00 H new ATOM 0 HG12 ILE X 14 54.597 12.912 2.276 1.00 0.00 H new ATOM 0 HG13 ILE X 14 53.714 14.419 2.417 1.00 0.00 H new ATOM 0 HG21 ILE X 14 52.724 11.230 4.080 1.00 0.00 H new ATOM 0 HG22 ILE X 14 51.598 10.679 2.817 1.00 0.00 H new ATOM 0 HG23 ILE X 14 53.351 10.670 2.512 1.00 0.00 H new ATOM 0 HD11 ILE X 14 54.914 13.906 4.530 1.00 0.00 H new ATOM 0 HD12 ILE X 14 53.154 13.885 4.792 1.00 0.00 H new ATOM 0 HD13 ILE X 14 54.051 12.354 4.649 1.00 0.00 H new ATOM 255 N LYS X 15 52.017 11.365 -0.935 1.00 0.00 N ATOM 256 CA LYS X 15 52.145 10.202 -1.730 1.00 0.00 C ATOM 257 C LYS X 15 51.705 10.447 -3.091 1.00 0.00 C ATOM 258 O LYS X 15 51.964 9.681 -3.978 1.00 0.00 O ATOM 259 CB LYS X 15 51.107 9.410 -1.083 1.00 0.00 C ATOM 260 CG LYS X 15 50.778 8.086 -1.800 1.00 0.00 C ATOM 261 CD LYS X 15 52.062 7.272 -1.998 1.00 0.00 C ATOM 262 CE LYS X 15 51.705 5.834 -2.386 1.00 0.00 C ATOM 263 NZ LYS X 15 52.955 5.059 -2.629 1.00 0.00 N ATOM 0 H LYS X 15 51.382 12.063 -1.322 1.00 0.00 H new ATOM 0 HA LYS X 15 53.154 9.794 -1.792 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.419 9.189 -0.062 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.199 10.009 -1.016 1.00 0.00 H new ATOM 0 HG2 LYS X 15 50.059 7.513 -1.214 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.313 8.290 -2.764 1.00 0.00 H new ATOM 0 HD2 LYS X 15 52.677 7.727 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.652 7.276 -1.081 1.00 0.00 H new ATOM 0 HE2 LYS X 15 51.123 5.366 -1.592 1.00 0.00 H new ATOM 0 HE3 LYS X 15 51.083 5.831 -3.281 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 52.712 4.083 -2.892 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 53.494 5.502 -3.400 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 53.532 5.051 -1.764 1.00 0.00 H new ATOM 277 N LYS X 16 50.959 11.478 -3.110 1.00 0.00 N ATOM 278 CA LYS X 16 50.242 12.067 -4.194 1.00 0.00 C ATOM 279 C LYS X 16 50.496 13.468 -3.914 1.00 0.00 C ATOM 280 O LYS X 16 50.812 14.253 -4.739 1.00 0.00 O ATOM 281 CB LYS X 16 48.951 11.766 -3.782 1.00 0.00 C ATOM 282 CG LYS X 16 48.531 10.351 -4.262 1.00 0.00 C ATOM 283 CD LYS X 16 47.936 10.450 -5.670 1.00 0.00 C ATOM 284 CE LYS X 16 47.394 9.084 -6.094 1.00 0.00 C ATOM 285 NZ LYS X 16 47.080 9.105 -7.551 1.00 0.00 N ATOM 0 H LYS X 16 50.809 12.009 -2.252 1.00 0.00 H new ATOM 0 HA LYS X 16 50.451 11.789 -5.227 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.891 11.818 -2.695 1.00 0.00 H new ATOM 0 HB3 LYS X 16 48.257 12.509 -4.176 1.00 0.00 H new ATOM 0 HG2 LYS X 16 49.394 9.685 -4.265 1.00 0.00 H new ATOM 0 HG3 LYS X 16 47.800 9.923 -3.575 1.00 0.00 H new ATOM 0 HD2 LYS X 16 47.137 11.191 -5.687 1.00 0.00 H new ATOM 0 HD3 LYS X 16 48.697 10.786 -6.375 1.00 0.00 H new ATOM 0 HE2 LYS X 16 48.128 8.307 -5.880 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.499 8.842 -5.521 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 46.091 8.820 -7.697 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 47.222 10.066 -7.923 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 47.708 8.444 -8.051 1.00 0.00 H new ATOM 299 N LYS X 17 50.604 13.670 -2.599 1.00 0.00 N ATOM 300 CA LYS X 17 51.189 14.930 -2.239 1.00 0.00 C ATOM 301 C LYS X 17 52.599 14.449 -2.198 1.00 0.00 C ATOM 302 O LYS X 17 53.528 15.186 -1.863 1.00 0.00 O ATOM 303 CB LYS X 17 50.749 15.609 -0.957 1.00 0.00 C ATOM 304 CG LYS X 17 50.963 17.130 -1.059 1.00 0.00 C ATOM 305 CD LYS X 17 50.737 17.781 0.309 1.00 0.00 C ATOM 306 CE LYS X 17 51.170 19.248 0.252 1.00 0.00 C ATOM 307 NZ LYS X 17 52.649 19.324 0.090 1.00 0.00 N ATOM 0 H LYS X 17 50.323 13.042 -1.846 1.00 0.00 H new ATOM 0 HA LYS X 17 50.921 15.744 -2.912 1.00 0.00 H new ATOM 0 HB2 LYS X 17 49.697 15.395 -0.766 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.314 15.211 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS X 17 51.973 17.341 -1.410 1.00 0.00 H new ATOM 0 HG3 LYS X 17 50.276 17.554 -1.791 1.00 0.00 H new ATOM 0 HD2 LYS X 17 49.686 17.711 0.588 1.00 0.00 H new ATOM 0 HD3 LYS X 17 51.305 17.252 1.074 1.00 0.00 H new ATOM 0 HE2 LYS X 17 50.676 19.752 -0.579 1.00 0.00 H new ATOM 0 HE3 LYS X 17 50.866 19.763 1.163 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 53.052 19.908 0.850 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 53.053 18.367 0.138 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 52.876 19.750 -0.831 1.00 0.00 H new ATOM 321 N TRP X 18 52.767 13.156 -2.704 1.00 0.00 N ATOM 322 CA TRP X 18 54.149 12.651 -2.847 1.00 0.00 C ATOM 323 C TRP X 18 54.196 11.597 -3.917 1.00 0.00 C ATOM 324 O TRP X 18 55.202 10.906 -4.058 1.00 0.00 O ATOM 325 CB TRP X 18 54.845 12.202 -1.534 1.00 0.00 C ATOM 326 CG TRP X 18 56.335 12.411 -1.591 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.235 11.548 -2.122 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.101 13.533 -1.068 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.507 12.080 -1.973 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.480 13.301 -1.333 1.00 0.00 C ATOM 331 CE3 TRP X 18 56.738 14.731 -0.401 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.469 14.223 -0.947 1.00 0.00 C ATOM 333 CZ3 TRP X 18 57.729 15.663 -0.011 1.00 0.00 C ATOM 334 CH2 TRP X 18 59.092 15.408 -0.284 1.00 0.00 C ATOM 0 H TRP X 18 52.021 12.520 -2.987 1.00 0.00 H new ATOM 0 HA TRP X 18 54.750 13.508 -3.151 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.432 12.760 -0.694 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.632 11.149 -1.352 1.00 0.00 H new ATOM 0 HD1 TRP X 18 57.000 10.601 -2.585 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.359 11.623 -2.298 1.00 0.00 H new ATOM 0 HE3 TRP X 18 55.698 14.933 -0.189 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.510 14.025 -1.157 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 57.443 16.572 0.497 1.00 0.00 H new ATOM 0 HH2 TRP X 18 59.845 16.122 0.016 1.00 0.00 H new ATOM 345 N ARG X 19 53.139 11.546 -4.785 1.00 0.00 N ATOM 346 CA ARG X 19 53.210 10.621 -5.935 1.00 0.00 C ATOM 347 C ARG X 19 53.849 11.386 -6.968 1.00 0.00 C ATOM 348 O ARG X 19 53.421 11.357 -8.122 1.00 0.00 O ATOM 349 CB ARG X 19 51.881 10.008 -6.521 1.00 0.00 C ATOM 350 CG ARG X 19 52.228 8.805 -7.415 1.00 0.00 C ATOM 351 CD ARG X 19 51.020 8.436 -8.282 1.00 0.00 C ATOM 352 NE ARG X 19 50.795 9.502 -9.300 1.00 0.00 N ATOM 353 CZ ARG X 19 50.038 9.267 -10.337 1.00 0.00 C ATOM 354 NH1 ARG X 19 48.743 9.389 -10.242 1.00 0.00 N ATOM 355 NH2 ARG X 19 50.579 8.911 -11.470 1.00 0.00 N ATOM 0 H ARG X 19 52.285 12.100 -4.712 1.00 0.00 H new ATOM 0 HA ARG X 19 53.725 9.731 -5.573 1.00 0.00 H new ATOM 0 HB2 ARG X 19 51.223 9.696 -5.710 1.00 0.00 H new ATOM 0 HB3 ARG X 19 51.343 10.761 -7.097 1.00 0.00 H new ATOM 0 HG2 ARG X 19 53.082 9.046 -8.049 1.00 0.00 H new ATOM 0 HG3 ARG X 19 52.518 7.954 -6.799 1.00 0.00 H new ATOM 0 HD2 ARG X 19 51.191 7.479 -8.774 1.00 0.00 H new ATOM 0 HD3 ARG X 19 50.133 8.320 -7.659 1.00 0.00 H new ATOM 0 HE ARG X 19 51.233 10.416 -9.186 1.00 0.00 H new ATOM 0 HH11 ARG X 19 48.321 9.668 -9.357 1.00 0.00 H new ATOM 0 HH12 ARG X 19 48.153 9.205 -11.053 1.00 0.00 H new ATOM 0 HH21 ARG X 19 51.592 8.817 -11.544 1.00 0.00 H new ATOM 0 HH22 ARG X 19 49.989 8.727 -12.281 1.00 0.00 H new ATOM 369 N LYS X 20 54.768 12.215 -6.454 1.00 0.00 N ATOM 370 CA LYS X 20 55.419 13.256 -7.179 1.00 0.00 C ATOM 371 C LYS X 20 54.965 14.423 -6.522 1.00 0.00 C ATOM 372 O LYS X 20 54.875 15.430 -7.097 1.00 0.00 O ATOM 373 CB LYS X 20 54.839 13.425 -8.501 1.00 0.00 C ATOM 374 CG LYS X 20 55.323 12.347 -9.508 1.00 0.00 C ATOM 375 CD LYS X 20 56.538 12.861 -10.292 1.00 0.00 C ATOM 376 CE LYS X 20 57.075 11.747 -11.192 1.00 0.00 C ATOM 377 NZ LYS X 20 55.980 11.249 -12.073 1.00 0.00 N ATOM 0 H LYS X 20 55.073 12.157 -5.482 1.00 0.00 H new ATOM 0 HA LYS X 20 56.490 13.063 -7.237 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.752 13.384 -8.425 1.00 0.00 H new ATOM 0 HB3 LYS X 20 55.095 14.414 -8.882 1.00 0.00 H new ATOM 0 HG2 LYS X 20 55.585 11.433 -8.975 1.00 0.00 H new ATOM 0 HG3 LYS X 20 54.517 12.094 -10.197 1.00 0.00 H new ATOM 0 HD2 LYS X 20 56.256 13.725 -10.894 1.00 0.00 H new ATOM 0 HD3 LYS X 20 57.315 13.192 -9.603 1.00 0.00 H new ATOM 0 HE2 LYS X 20 57.902 12.120 -11.797 1.00 0.00 H new ATOM 0 HE3 LYS X 20 57.467 10.931 -10.585 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 56.389 10.728 -12.875 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 55.358 10.616 -11.530 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 55.427 12.055 -12.429 1.00 0.00 H new ATOM 391 N ALA X 21 54.474 14.277 -5.419 1.00 0.00 N ATOM 392 CA ALA X 21 53.775 15.336 -4.905 1.00 0.00 C ATOM 393 C ALA X 21 52.655 15.355 -5.772 1.00 0.00 C ATOM 394 O ALA X 21 52.262 16.406 -6.292 1.00 0.00 O ATOM 395 CB ALA X 21 54.498 16.686 -4.742 1.00 0.00 C ATOM 0 H ALA X 21 54.532 13.441 -4.837 1.00 0.00 H new ATOM 0 HA ALA X 21 53.548 15.196 -3.848 1.00 0.00 H new ATOM 0 HB1 ALA X 21 53.809 17.420 -4.323 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.349 16.564 -4.072 1.00 0.00 H new ATOM 0 HB3 ALA X 21 54.848 17.031 -5.715 1.00 0.00 H new ATOM 401 N VAL X 22 52.297 14.037 -6.127 1.00 0.00 N ATOM 402 CA VAL X 22 51.425 13.879 -7.265 1.00 0.00 C ATOM 403 C VAL X 22 51.871 14.909 -8.271 1.00 0.00 C ATOM 404 O VAL X 22 51.202 15.198 -9.259 1.00 0.00 O ATOM 405 CB VAL X 22 49.852 13.947 -7.120 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.374 15.399 -6.916 1.00 0.00 C ATOM 407 CG2 VAL X 22 49.186 13.369 -8.394 1.00 0.00 C ATOM 0 H VAL X 22 52.595 13.182 -5.657 1.00 0.00 H new ATOM 0 HA VAL X 22 51.544 12.829 -7.533 1.00 0.00 H new ATOM 0 HB VAL X 22 49.567 13.360 -6.247 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.288 15.415 -6.819 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.825 15.807 -6.011 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.671 16.004 -7.773 1.00 0.00 H new ATOM 0 HG21 VAL X 22 48.102 13.417 -8.292 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.495 13.951 -9.262 1.00 0.00 H new ATOM 0 HG23 VAL X 22 49.492 12.331 -8.526 1.00 0.00 H new ATOM 417 N ILE X 23 53.063 15.490 -7.986 1.00 0.00 N ATOM 418 CA ILE X 23 53.522 16.540 -8.971 1.00 0.00 C ATOM 419 C ILE X 23 54.987 16.959 -8.834 1.00 0.00 C ATOM 420 O ILE X 23 55.611 17.387 -9.805 1.00 0.00 O ATOM 421 CB ILE X 23 52.568 17.799 -8.923 1.00 0.00 C ATOM 422 CG1 ILE X 23 52.149 18.207 -10.353 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.228 19.013 -8.241 1.00 0.00 C ATOM 424 CD1 ILE X 23 51.198 19.412 -10.305 1.00 0.00 C ATOM 0 H ILE X 23 53.670 15.295 -7.190 1.00 0.00 H new ATOM 0 HA ILE X 23 53.458 16.064 -9.949 1.00 0.00 H new ATOM 0 HB ILE X 23 51.698 17.507 -8.336 1.00 0.00 H new ATOM 0 HG12 ILE X 23 53.032 18.455 -10.941 1.00 0.00 H new ATOM 0 HG13 ILE X 23 51.660 17.369 -10.850 1.00 0.00 H new ATOM 0 HG21 ILE X 23 52.530 19.850 -8.234 1.00 0.00 H new ATOM 0 HG22 ILE X 23 53.494 18.754 -7.216 1.00 0.00 H new ATOM 0 HG23 ILE X 23 54.127 19.294 -8.789 1.00 0.00 H new ATOM 0 HD11 ILE X 23 50.910 19.689 -11.319 1.00 0.00 H new ATOM 0 HD12 ILE X 23 50.307 19.150 -9.734 1.00 0.00 H new ATOM 0 HD13 ILE X 23 51.700 20.253 -9.828 1.00 0.00 H new ATOM 436 N ALA X 24 55.533 16.820 -7.625 1.00 0.00 N ATOM 437 CA ALA X 24 56.907 17.167 -7.376 1.00 0.00 C ATOM 438 C ALA X 24 57.642 16.290 -6.460 1.00 0.00 C ATOM 439 O ALA X 24 58.822 16.449 -6.148 1.00 0.00 O ATOM 440 CB ALA X 24 56.877 18.493 -6.804 1.00 0.00 C ATOM 0 H ALA X 24 55.032 16.467 -6.810 1.00 0.00 H new ATOM 0 HA ALA X 24 57.437 17.079 -8.324 1.00 0.00 H new ATOM 0 HB1 ALA X 24 57.894 18.820 -6.589 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.415 19.183 -7.510 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.298 18.478 -5.880 1.00 0.00 H new ATOM 446 N TRP X 25 56.910 15.445 -6.056 1.00 0.00 N ATOM 447 CA TRP X 25 57.395 14.429 -5.067 1.00 0.00 C ATOM 448 C TRP X 25 57.676 15.116 -3.728 1.00 0.00 C ATOM 449 O TRP X 25 58.744 15.690 -3.597 1.00 0.00 O ATOM 450 CB TRP X 25 58.693 13.758 -5.605 1.00 0.00 C ATOM 451 CG TRP X 25 58.852 12.373 -5.048 1.00 0.00 C ATOM 452 CD1 TRP X 25 57.946 11.374 -5.173 1.00 0.00 C ATOM 453 CD2 TRP X 25 59.969 11.822 -4.293 1.00 0.00 C ATOM 454 NE1 TRP X 25 58.433 10.242 -4.540 1.00 0.00 N ATOM 455 CE2 TRP X 25 59.676 10.463 -3.981 1.00 0.00 C ATOM 456 CE3 TRP X 25 61.203 12.361 -3.847 1.00 0.00 C ATOM 457 CZ2 TRP X 25 60.575 9.665 -3.251 1.00 0.00 C ATOM 458 CZ3 TRP X 25 62.112 11.563 -3.112 1.00 0.00 C ATOM 459 CH2 TRP X 25 61.797 10.217 -2.815 1.00 0.00 C ATOM 460 OXT TRP X 25 56.728 15.293 -2.984 1.00 0.00 O ATOM 0 H TRP X 25 55.934 15.343 -6.335 1.00 0.00 H new ATOM 0 HA TRP X 25 56.632 13.664 -4.923 1.00 0.00 H new ATOM 0 HB2 TRP X 25 58.660 13.715 -6.694 1.00 0.00 H new ATOM 0 HB3 TRP X 25 59.558 14.364 -5.336 1.00 0.00 H new ATOM 0 HD1 TRP X 25 56.997 11.448 -5.684 1.00 0.00 H new ATOM 0 HE1 TRP X 25 57.934 9.354 -4.493 1.00 0.00 H new ATOM 0 HE3 TRP X 25 61.451 13.388 -4.070 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 60.331 8.637 -3.026 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 63.049 11.983 -2.777 1.00 0.00 H new ATOM 0 HH2 TRP X 25 62.493 9.611 -2.254 1.00 0.00 H new