USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 187 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 : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -151:sc= -0.316 (180deg=-1.31!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 -14.756 0.016 4.102 1.00 0.00 N ATOM 23 CA LEU A 2 -13.325 -0.157 4.321 1.00 0.00 C ATOM 24 C LEU A 2 -12.562 -0.156 3.007 1.00 0.00 C ATOM 25 O LEU A 2 -11.537 0.499 2.868 1.00 0.00 O ATOM 26 CB LEU A 2 -13.050 -1.468 5.031 1.00 0.00 C ATOM 27 CG LEU A 2 -11.573 -1.486 5.419 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.353 -0.713 6.724 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.108 -2.916 5.607 1.00 0.00 C ATOM 0 HA LEU A 2 -12.991 0.680 4.935 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.679 -1.563 5.916 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.285 -2.311 4.381 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.001 -1.013 4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.295 -0.736 6.986 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.672 0.321 6.593 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.935 -1.174 7.522 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.054 -2.922 5.884 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.693 -3.388 6.396 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.242 -3.468 4.676 1.00 0.00 H new ATOM 41 N GLY A 3 -13.060 -0.922 2.063 1.00 0.00 N ATOM 42 CA GLY A 3 -12.410 -1.038 0.759 1.00 0.00 C ATOM 43 C GLY A 3 -11.767 0.286 0.350 1.00 0.00 C ATOM 44 O GLY A 3 -10.702 0.303 -0.267 1.00 0.00 O ATOM 0 H GLY A 3 -13.910 -1.476 2.164 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.651 -1.820 0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.142 -1.338 0.009 1.00 0.00 H new ATOM 48 N ASP A 4 -12.405 1.394 0.716 1.00 0.00 N ATOM 49 CA ASP A 4 -11.863 2.711 0.398 1.00 0.00 C ATOM 50 C ASP A 4 -10.617 2.977 1.241 1.00 0.00 C ATOM 51 O ASP A 4 -9.670 3.620 0.788 1.00 0.00 O ATOM 52 CB ASP A 4 -12.910 3.792 0.671 1.00 0.00 C ATOM 53 CG ASP A 4 -13.992 3.751 -0.402 1.00 0.00 C ATOM 54 OD1 ASP A 4 -14.076 2.748 -1.093 1.00 0.00 O ATOM 55 OD2 ASP A 4 -14.722 4.721 -0.516 1.00 0.00 O ATOM 0 H ASP A 4 -13.288 1.407 1.227 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.595 2.735 -0.658 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.355 3.639 1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.436 4.774 0.685 1.00 0.00 H new ATOM 60 N PHE A 5 -10.628 2.465 2.468 1.00 0.00 N ATOM 61 CA PHE A 5 -9.502 2.630 3.381 1.00 0.00 C ATOM 62 C PHE A 5 -8.251 1.978 2.803 1.00 0.00 C ATOM 63 O PHE A 5 -7.180 2.583 2.767 1.00 0.00 O ATOM 64 CB PHE A 5 -9.849 1.994 4.741 1.00 0.00 C ATOM 65 CG PHE A 5 -8.633 1.331 5.354 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.282 0.021 4.995 1.00 0.00 C ATOM 67 CD2 PHE A 5 -7.858 2.029 6.285 1.00 0.00 C ATOM 68 CE1 PHE A 5 -7.157 -0.582 5.569 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.734 1.425 6.858 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.382 0.119 6.499 1.00 0.00 C ATOM 0 H PHE A 5 -11.407 1.931 2.854 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.305 3.693 3.517 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.231 2.759 5.418 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.643 1.258 4.611 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.879 -0.521 4.277 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.128 3.037 6.563 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.887 -1.591 5.293 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.138 1.967 7.577 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.513 -0.347 6.939 1.00 0.00 H new ATOM 80 N PHE A 6 -8.397 0.734 2.370 1.00 0.00 N ATOM 81 CA PHE A 6 -7.273 -0.008 1.813 1.00 0.00 C ATOM 82 C PHE A 6 -6.668 0.716 0.615 1.00 0.00 C ATOM 83 O PHE A 6 -5.463 0.950 0.575 1.00 0.00 O ATOM 84 CB PHE A 6 -7.730 -1.410 1.390 1.00 0.00 C ATOM 85 CG PHE A 6 -7.462 -2.394 2.506 1.00 0.00 C ATOM 86 CD1 PHE A 6 -6.150 -2.618 2.945 1.00 0.00 C ATOM 87 CD2 PHE A 6 -8.525 -3.084 3.098 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.904 -3.532 3.977 1.00 0.00 C ATOM 89 CE2 PHE A 6 -8.280 -3.996 4.131 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.970 -4.220 4.570 1.00 0.00 C ATOM 0 H PHE A 6 -9.277 0.219 2.393 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.508 -0.088 2.586 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.793 -1.399 1.150 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.203 -1.718 0.487 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.329 -2.086 2.488 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.536 -2.913 2.758 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.893 -3.706 4.315 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.101 -4.527 4.589 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.781 -4.924 5.367 1.00 0.00 H new ATOM 100 N ARG A 7 -7.497 1.065 -0.362 1.00 0.00 N ATOM 101 CA ARG A 7 -6.992 1.751 -1.546 1.00 0.00 C ATOM 102 C ARG A 7 -6.158 2.961 -1.132 1.00 0.00 C ATOM 103 O ARG A 7 -5.106 3.232 -1.714 1.00 0.00 O ATOM 104 CB ARG A 7 -8.160 2.167 -2.461 1.00 0.00 C ATOM 105 CG ARG A 7 -8.466 3.663 -2.314 1.00 0.00 C ATOM 106 CD ARG A 7 -9.740 3.998 -3.090 1.00 0.00 C ATOM 107 NE ARG A 7 -9.873 5.442 -3.238 1.00 0.00 N ATOM 108 CZ ARG A 7 -10.717 5.966 -4.120 1.00 0.00 C ATOM 109 NH1 ARG A 7 -11.450 5.184 -4.866 1.00 0.00 N ATOM 110 NH2 ARG A 7 -10.815 7.261 -4.240 1.00 0.00 N ATOM 0 H ARG A 7 -8.502 0.889 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.351 1.071 -2.108 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.912 1.943 -3.498 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.047 1.584 -2.212 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.590 3.919 -1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.632 4.255 -2.690 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.712 3.525 -4.072 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.609 3.597 -2.568 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.309 6.060 -2.655 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.374 4.171 -4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.098 5.586 -5.543 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.243 7.872 -3.657 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.463 7.663 -4.917 1.00 0.00 H new ATOM 124 N LYS A 8 -6.626 3.674 -0.115 1.00 0.00 N ATOM 125 CA LYS A 8 -5.911 4.843 0.377 1.00 0.00 C ATOM 126 C LYS A 8 -4.679 4.406 1.161 1.00 0.00 C ATOM 127 O LYS A 8 -3.614 5.015 1.054 1.00 0.00 O ATOM 128 CB LYS A 8 -6.828 5.676 1.276 1.00 0.00 C ATOM 129 CG LYS A 8 -6.227 7.070 1.482 1.00 0.00 C ATOM 130 CD LYS A 8 -6.866 7.724 2.712 1.00 0.00 C ATOM 131 CE LYS A 8 -6.400 9.179 2.832 1.00 0.00 C ATOM 132 NZ LYS A 8 -7.406 10.076 2.198 1.00 0.00 N ATOM 0 H LYS A 8 -7.492 3.465 0.382 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.597 5.450 -0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.817 5.759 0.825 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.957 5.180 2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.148 6.997 1.615 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.398 7.686 0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.952 7.687 2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.594 7.171 3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.270 9.445 3.881 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.431 9.303 2.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.090 11.064 2.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.509 9.827 1.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.322 9.965 2.678 1.00 0.00 H new ATOM 146 N SER A 9 -4.831 3.345 1.948 1.00 0.00 N ATOM 147 CA SER A 9 -3.721 2.834 2.742 1.00 0.00 C ATOM 148 C SER A 9 -2.710 2.117 1.851 1.00 0.00 C ATOM 149 O SER A 9 -1.517 2.414 1.890 1.00 0.00 O ATOM 150 CB SER A 9 -4.242 1.868 3.806 1.00 0.00 C ATOM 151 OG SER A 9 -3.221 1.630 4.765 1.00 0.00 O ATOM 0 H SER A 9 -5.704 2.827 2.052 1.00 0.00 H new ATOM 0 HA SER A 9 -3.227 3.676 3.227 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.123 2.286 4.292 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.548 0.930 3.343 1.00 0.00 H new ATOM 0 HG SER A 9 -3.553 1.012 5.450 1.00 0.00 H new ATOM 157 N LYS A 10 -3.196 1.182 1.038 1.00 0.00 N ATOM 158 CA LYS A 10 -2.319 0.440 0.140 1.00 0.00 C ATOM 159 C LYS A 10 -1.459 1.412 -0.659 1.00 0.00 C ATOM 160 O LYS A 10 -0.271 1.174 -0.871 1.00 0.00 O ATOM 161 CB LYS A 10 -3.152 -0.432 -0.810 1.00 0.00 C ATOM 162 CG LYS A 10 -3.409 -1.797 -0.162 1.00 0.00 C ATOM 163 CD LYS A 10 -4.544 -2.509 -0.901 1.00 0.00 C ATOM 164 CE LYS A 10 -4.878 -3.822 -0.188 1.00 0.00 C ATOM 165 NZ LYS A 10 -5.618 -4.719 -1.119 1.00 0.00 N ATOM 0 H LYS A 10 -4.181 0.923 0.983 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.670 -0.207 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.099 0.059 -1.035 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.627 -0.560 -1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.504 -2.403 -0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.669 -1.669 0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.426 -1.869 -0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.252 -2.708 -1.932 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.963 -4.307 0.151 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.480 -3.624 0.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.845 -5.611 -0.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.499 -4.255 -1.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.028 -4.918 -1.952 1.00 0.00 H new ATOM 179 N GLU A 11 -2.061 2.519 -1.083 1.00 0.00 N ATOM 180 CA GLU A 11 -1.324 3.524 -1.834 1.00 0.00 C ATOM 181 C GLU A 11 -0.287 4.172 -0.926 1.00 0.00 C ATOM 182 O GLU A 11 0.868 4.365 -1.313 1.00 0.00 O ATOM 183 CB GLU A 11 -2.283 4.588 -2.372 1.00 0.00 C ATOM 184 CG GLU A 11 -3.054 4.024 -3.567 1.00 0.00 C ATOM 185 CD GLU A 11 -4.247 4.916 -3.887 1.00 0.00 C ATOM 186 OE1 GLU A 11 -4.027 6.054 -4.268 1.00 0.00 O ATOM 187 OE2 GLU A 11 -5.366 4.450 -3.744 1.00 0.00 O ATOM 0 H GLU A 11 -3.044 2.739 -0.921 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.823 3.048 -2.677 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.977 4.895 -1.590 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.727 5.476 -2.671 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.397 3.956 -4.434 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.395 3.013 -3.346 1.00 0.00 H new ATOM 194 N LYS A 12 -0.706 4.490 0.297 1.00 0.00 N ATOM 195 CA LYS A 12 0.194 5.099 1.266 1.00 0.00 C ATOM 196 C LYS A 12 1.425 4.219 1.449 1.00 0.00 C ATOM 197 O LYS A 12 2.555 4.708 1.462 1.00 0.00 O ATOM 198 CB LYS A 12 -0.529 5.276 2.609 1.00 0.00 C ATOM 199 CG LYS A 12 -0.022 6.541 3.315 1.00 0.00 C ATOM 200 CD LYS A 12 -0.807 7.758 2.820 1.00 0.00 C ATOM 201 CE LYS A 12 -0.064 9.039 3.204 1.00 0.00 C ATOM 202 NZ LYS A 12 -0.851 10.224 2.760 1.00 0.00 N ATOM 0 H LYS A 12 -1.656 4.337 0.636 1.00 0.00 H new ATOM 0 HA LYS A 12 0.507 6.077 0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.604 5.347 2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.359 4.404 3.241 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.136 6.437 4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.041 6.677 3.118 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.931 7.708 1.738 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.806 7.761 3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.088 9.074 4.283 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.923 9.051 2.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.345 11.094 3.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.974 10.192 1.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.783 10.214 3.221 1.00 0.00 H new ATOM 216 N ILE A 13 1.198 2.915 1.576 1.00 0.00 N ATOM 217 CA ILE A 13 2.279 1.977 1.737 1.00 0.00 C ATOM 218 C ILE A 13 3.225 2.076 0.551 1.00 0.00 C ATOM 219 O ILE A 13 4.432 2.220 0.713 1.00 0.00 O ATOM 220 CB ILE A 13 1.703 0.563 1.810 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.290 0.228 3.250 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.745 -0.445 1.329 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.018 0.938 3.597 1.00 0.00 C ATOM 0 H ILE A 13 0.269 2.493 1.569 1.00 0.00 H new ATOM 0 HA ILE A 13 2.827 2.203 2.652 1.00 0.00 H new ATOM 0 HB ILE A 13 0.823 0.511 1.169 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.169 -0.850 3.361 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.074 0.534 3.943 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.330 -1.451 1.383 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.020 -0.221 0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.630 -0.383 1.962 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.304 0.695 4.620 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.117 2.016 3.504 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.802 0.611 2.914 1.00 0.00 H new ATOM 235 N GLY A 14 2.662 1.985 -0.647 1.00 0.00 N ATOM 236 CA GLY A 14 3.469 2.041 -1.853 1.00 0.00 C ATOM 237 C GLY A 14 4.448 3.197 -1.793 1.00 0.00 C ATOM 238 O GLY A 14 5.564 3.093 -2.295 1.00 0.00 O ATOM 0 H GLY A 14 1.661 1.873 -0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.013 1.104 -1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.823 2.151 -2.724 1.00 0.00 H new ATOM 242 N LYS A 15 4.045 4.289 -1.164 1.00 0.00 N ATOM 243 CA LYS A 15 4.937 5.433 -1.047 1.00 0.00 C ATOM 244 C LYS A 15 6.099 5.083 -0.127 1.00 0.00 C ATOM 245 O LYS A 15 7.259 5.144 -0.537 1.00 0.00 O ATOM 246 CB LYS A 15 4.177 6.656 -0.511 1.00 0.00 C ATOM 247 CG LYS A 15 3.866 7.627 -1.656 1.00 0.00 C ATOM 248 CD LYS A 15 2.907 6.962 -2.647 1.00 0.00 C ATOM 249 CE LYS A 15 2.308 8.025 -3.571 1.00 0.00 C ATOM 250 NZ LYS A 15 1.609 9.058 -2.754 1.00 0.00 N ATOM 0 H LYS A 15 3.127 4.408 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 15 5.327 5.682 -2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.251 6.337 -0.033 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.773 7.159 0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.421 8.540 -1.261 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.787 7.914 -2.163 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.437 6.212 -3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.113 6.444 -2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.094 8.488 -4.167 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.609 7.564 -4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.830 9.469 -3.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.228 8.619 -1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.281 9.807 -2.493 1.00 0.00 H new ATOM 264 N GLU A 16 5.795 4.692 1.105 1.00 0.00 N ATOM 265 CA GLU A 16 6.853 4.320 2.031 1.00 0.00 C ATOM 266 C GLU A 16 7.520 3.051 1.543 1.00 0.00 C ATOM 267 O GLU A 16 8.742 2.986 1.417 1.00 0.00 O ATOM 268 CB GLU A 16 6.299 4.120 3.446 1.00 0.00 C ATOM 269 CG GLU A 16 5.541 2.799 3.560 1.00 0.00 C ATOM 270 CD GLU A 16 4.793 2.744 4.887 1.00 0.00 C ATOM 271 OE1 GLU A 16 3.842 3.495 5.040 1.00 0.00 O ATOM 272 OE2 GLU A 16 5.180 1.954 5.732 1.00 0.00 O ATOM 0 H GLU A 16 4.848 4.626 1.478 1.00 0.00 H new ATOM 0 HA GLU A 16 7.586 5.126 2.071 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.118 4.136 4.166 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.635 4.946 3.700 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.839 2.700 2.732 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.237 1.963 3.490 1.00 0.00 H new ATOM 279 N PHE A 17 6.705 2.049 1.248 1.00 0.00 N ATOM 280 CA PHE A 17 7.226 0.783 0.756 1.00 0.00 C ATOM 281 C PHE A 17 8.235 1.030 -0.363 1.00 0.00 C ATOM 282 O PHE A 17 9.185 0.266 -0.521 1.00 0.00 O ATOM 283 CB PHE A 17 6.065 -0.101 0.287 1.00 0.00 C ATOM 284 CG PHE A 17 6.436 -0.888 -0.946 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.493 -0.254 -2.192 1.00 0.00 C ATOM 286 CD2 PHE A 17 6.699 -2.258 -0.845 1.00 0.00 C ATOM 287 CE1 PHE A 17 6.818 -0.989 -3.335 1.00 0.00 C ATOM 288 CE2 PHE A 17 7.022 -2.995 -1.987 1.00 0.00 C ATOM 289 CZ PHE A 17 7.083 -2.360 -3.235 1.00 0.00 C ATOM 0 H PHE A 17 5.690 2.087 1.340 1.00 0.00 H new ATOM 0 HA PHE A 17 7.747 0.261 1.559 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.781 -0.786 1.086 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.195 0.520 0.076 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.286 0.803 -2.270 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.652 -2.747 0.117 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.865 -0.499 -4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.224 -4.053 -1.908 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.334 -2.928 -4.119 1.00 0.00 H new ATOM 299 N LYS A 18 8.042 2.108 -1.126 1.00 0.00 N ATOM 300 CA LYS A 18 8.974 2.427 -2.202 1.00 0.00 C ATOM 301 C LYS A 18 10.288 2.950 -1.623 1.00 0.00 C ATOM 302 O LYS A 18 11.356 2.754 -2.201 1.00 0.00 O ATOM 303 CB LYS A 18 8.364 3.479 -3.136 1.00 0.00 C ATOM 304 CG LYS A 18 9.275 3.706 -4.353 1.00 0.00 C ATOM 305 CD LYS A 18 8.958 2.673 -5.439 1.00 0.00 C ATOM 306 CE LYS A 18 9.839 2.934 -6.663 1.00 0.00 C ATOM 307 NZ LYS A 18 9.559 1.905 -7.704 1.00 0.00 N ATOM 0 H LYS A 18 7.265 2.761 -1.021 1.00 0.00 H new ATOM 0 HA LYS A 18 9.172 1.519 -2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.378 3.153 -3.467 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.225 4.416 -2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.131 4.713 -4.744 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.321 3.626 -4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.132 1.666 -5.060 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.905 2.732 -5.716 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.644 3.930 -7.059 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.891 2.904 -6.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.157 2.081 -8.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.766 0.960 -7.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.558 1.955 -7.981 1.00 0.00 H new ATOM 321 N ARG A 19 10.199 3.630 -0.481 1.00 0.00 N ATOM 322 CA ARG A 19 11.386 4.194 0.160 1.00 0.00 C ATOM 323 C ARG A 19 12.041 3.203 1.121 1.00 0.00 C ATOM 324 O ARG A 19 13.233 3.312 1.408 1.00 0.00 O ATOM 325 CB ARG A 19 11.009 5.465 0.926 1.00 0.00 C ATOM 326 CG ARG A 19 10.289 6.436 -0.015 1.00 0.00 C ATOM 327 CD ARG A 19 10.256 7.840 0.607 1.00 0.00 C ATOM 328 NE ARG A 19 8.918 8.426 0.500 1.00 0.00 N ATOM 329 CZ ARG A 19 8.191 8.336 -0.614 1.00 0.00 C ATOM 330 NH1 ARG A 19 8.683 7.772 -1.682 1.00 0.00 N ATOM 331 NH2 ARG A 19 6.986 8.835 -0.641 1.00 0.00 N ATOM 0 H ARG A 19 9.325 3.803 0.016 1.00 0.00 H new ATOM 0 HA ARG A 19 12.103 4.427 -0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.366 5.216 1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.904 5.935 1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.798 6.467 -0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.273 6.088 -0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.551 7.785 1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.980 8.482 0.105 1.00 0.00 H new ATOM 0 HE ARG A 19 8.530 8.919 1.304 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.631 7.395 -1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.120 7.707 -2.530 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.604 9.291 0.188 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.426 8.769 -1.491 1.00 0.00 H new ATOM 345 N ILE A 20 11.269 2.245 1.631 1.00 0.00 N ATOM 346 CA ILE A 20 11.822 1.267 2.567 1.00 0.00 C ATOM 347 C ILE A 20 12.528 0.140 1.816 1.00 0.00 C ATOM 348 O ILE A 20 13.649 -0.238 2.159 1.00 0.00 O ATOM 349 CB ILE A 20 10.714 0.699 3.481 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.127 -0.591 2.884 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.586 1.728 3.652 1.00 0.00 C ATOM 352 CD1 ILE A 20 8.922 -1.038 3.719 1.00 0.00 C ATOM 0 H ILE A 20 10.279 2.125 1.418 1.00 0.00 H new ATOM 0 HA ILE A 20 12.556 1.774 3.193 1.00 0.00 H new ATOM 0 HB ILE A 20 11.159 0.477 4.451 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.824 -0.421 1.851 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.884 -1.375 2.870 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.812 1.315 4.298 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.987 2.636 4.101 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.158 1.964 2.678 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.505 -1.952 3.296 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.239 -1.224 4.745 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.163 -0.256 3.710 1.00 0.00 H new ATOM 364 N VAL A 21 11.865 -0.398 0.798 1.00 0.00 N ATOM 365 CA VAL A 21 12.439 -1.489 0.012 1.00 0.00 C ATOM 366 C VAL A 21 13.303 -0.948 -1.127 1.00 0.00 C ATOM 367 O VAL A 21 13.142 -1.337 -2.283 1.00 0.00 O ATOM 368 CB VAL A 21 11.314 -2.375 -0.548 1.00 0.00 C ATOM 369 CG1 VAL A 21 10.643 -1.700 -1.758 1.00 0.00 C ATOM 370 CG2 VAL A 21 11.899 -3.726 -0.972 1.00 0.00 C ATOM 0 H VAL A 21 10.937 -0.101 0.498 1.00 0.00 H new ATOM 0 HA VAL A 21 13.076 -2.086 0.664 1.00 0.00 H new ATOM 0 HB VAL A 21 10.562 -2.522 0.227 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.850 -2.343 -2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.219 -0.743 -1.452 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.384 -1.535 -2.540 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.105 -4.358 -1.370 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.657 -3.570 -1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.352 -4.213 -0.109 1.00 0.00 H new