USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 285 hydrogens (31 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 NoAdj-H: A 9 DPN H2 : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 9 DPN H : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 35 NLE HN2 : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 64:sc= -0.3 USER MOD Single : A 10 HIS : no HD1:sc= -2.48! C(o=-2.5!,f=-4!) USER MOD Single : A 23 GLN : amide:sc= -4.52! C(o=-4.5!,f=-3.1!) USER MOD Single : A 26 GLN : amide:sc= -1.12 X(o=-1.1,f=-1) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HE2:sc= -4.06! C(o=-4.1!,f=-6.6!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -138:sc= -19.9! (180deg=-25.1!) USER MOD Single : A 33 LYS NZ :NH3+ 153:sc= 0.00563 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.679 18.145 15.877 1.00 0.00 N ATOM 2 CA PRO A 1 3.115 19.260 15.135 1.00 0.00 C ATOM 3 C PRO A 1 1.864 19.804 15.829 1.00 0.00 C ATOM 4 O PRO A 1 1.350 19.190 16.762 1.00 0.00 O ATOM 5 CB PRO A 1 2.831 18.705 13.749 1.00 0.00 C ATOM 6 CG PRO A 1 2.811 17.193 13.901 1.00 0.00 C ATOM 7 CD PRO A 1 3.416 16.853 15.253 1.00 0.00 C ATOM 0 H2 PRO A 1 3.296 18.144 16.822 1.00 0.00 H new ATOM 0 H3 PRO A 1 4.687 18.276 15.963 1.00 0.00 H new ATOM 0 HA PRO A 1 3.791 20.113 15.078 1.00 0.00 H new ATOM 0 HB2 PRO A 1 1.877 19.072 13.369 1.00 0.00 H new ATOM 0 HB3 PRO A 1 3.598 19.016 13.039 1.00 0.00 H new ATOM 0 HG2 PRO A 1 1.791 16.816 13.834 1.00 0.00 H new ATOM 0 HG3 PRO A 1 3.379 16.721 13.099 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.731 16.255 15.854 1.00 0.00 H new ATOM 0 HD3 PRO A 1 4.332 16.273 15.142 1.00 0.00 H new ATOM 12 N PRO A 2 1.400 20.983 15.334 1.00 0.00 N ATOM 13 CA PRO A 2 0.220 21.618 15.895 1.00 0.00 C ATOM 14 C PRO A 2 -1.054 20.892 15.458 1.00 0.00 C ATOM 15 O PRO A 2 -1.229 20.594 14.278 1.00 0.00 O ATOM 16 CB PRO A 2 0.279 23.057 15.411 1.00 0.00 C ATOM 17 CG PRO A 2 1.230 23.060 14.225 1.00 0.00 C ATOM 18 CD PRO A 2 1.983 21.739 14.229 1.00 0.00 C ATOM 0 HA PRO A 2 0.200 21.579 16.984 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.710 23.412 15.120 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.636 23.720 16.199 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.678 23.182 13.293 1.00 0.00 H new ATOM 0 HG3 PRO A 2 1.926 23.896 14.295 1.00 0.00 H new ATOM 0 HD2 PRO A 2 1.863 21.212 13.282 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.052 21.893 14.375 1.00 0.00 H new ATOM 23 N ILE A 3 -1.911 20.628 16.434 1.00 0.00 N ATOM 24 CA ILE A 3 -3.164 19.943 16.164 1.00 0.00 C ATOM 25 C ILE A 3 -2.946 18.910 15.057 1.00 0.00 C ATOM 26 O ILE A 3 -1.861 18.345 14.935 1.00 0.00 O ATOM 27 CB ILE A 3 -4.271 20.953 15.854 1.00 0.00 C ATOM 28 CG1 ILE A 3 -5.645 20.389 16.222 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.209 21.403 14.393 1.00 0.00 C ATOM 30 CD1 ILE A 3 -6.291 21.209 17.342 1.00 0.00 C ATOM 0 H ILE A 3 -1.762 20.876 17.412 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.499 19.399 17.047 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.110 21.837 16.470 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.291 20.393 15.344 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.543 19.351 16.538 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.006 22.120 14.199 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.244 21.871 14.197 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.332 20.539 13.741 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -7.266 20.788 17.585 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.654 21.183 18.226 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.413 22.241 17.013 1.00 0.00 H new ATOM 41 N SER A 4 -3.998 18.692 14.280 1.00 0.00 N ATOM 42 CA SER A 4 -3.936 17.736 13.188 1.00 0.00 C ATOM 43 C SER A 4 -4.761 18.241 12.003 1.00 0.00 C ATOM 44 O SER A 4 -5.395 17.452 11.302 1.00 0.00 O ATOM 45 CB SER A 4 -4.432 16.358 13.632 1.00 0.00 C ATOM 46 OG SER A 4 -5.788 16.395 14.070 1.00 0.00 O ATOM 0 H SER A 4 -4.897 19.161 14.386 1.00 0.00 H new ATOM 0 HA SER A 4 -2.895 17.635 12.881 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.337 15.655 12.805 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.800 15.988 14.439 1.00 0.00 H new ATOM 0 HG SER A 4 -6.068 15.497 14.343 1.00 0.00 H new ATOM 51 N LEU A 5 -4.728 19.552 11.815 1.00 0.00 N ATOM 52 CA LEU A 5 -5.465 20.171 10.727 1.00 0.00 C ATOM 53 C LEU A 5 -4.484 20.628 9.647 1.00 0.00 C ATOM 54 O LEU A 5 -4.869 20.827 8.496 1.00 0.00 O ATOM 55 CB LEU A 5 -6.362 21.291 11.258 1.00 0.00 C ATOM 56 CG LEU A 5 -5.674 22.630 11.528 1.00 0.00 C ATOM 57 CD1 LEU A 5 -5.624 23.486 10.261 1.00 0.00 C ATOM 58 CD2 LEU A 5 -6.344 23.366 12.690 1.00 0.00 C ATOM 0 H LEU A 5 -4.202 20.203 12.398 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.137 19.449 10.262 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.166 21.456 10.541 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.826 20.950 12.184 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.644 22.431 11.823 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.130 24.432 10.481 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.068 22.958 9.487 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.638 23.679 9.912 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.836 24.315 12.861 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.390 23.553 12.447 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.284 22.755 13.591 1.00 0.00 H new ATOM 69 N ASP A 6 -3.232 20.784 10.056 1.00 0.00 N ATOM 70 CA ASP A 6 -2.192 21.215 9.137 1.00 0.00 C ATOM 71 C ASP A 6 -1.589 19.990 8.447 1.00 0.00 C ATOM 72 O ASP A 6 -1.273 20.035 7.259 1.00 0.00 O ATOM 73 CB ASP A 6 -1.069 21.942 9.879 1.00 0.00 C ATOM 74 CG ASP A 6 -1.191 23.466 9.904 1.00 0.00 C ATOM 75 OD1 ASP A 6 -2.224 23.945 10.421 1.00 0.00 O ATOM 76 OD2 ASP A 6 -0.250 24.120 9.405 1.00 0.00 O ATOM 0 H ASP A 6 -2.915 20.619 11.011 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.641 21.893 8.411 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.038 21.578 10.906 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.118 21.676 9.418 1.00 0.00 H new ATOM 80 N LEU A 7 -1.445 18.925 9.221 1.00 0.00 N ATOM 81 CA LEU A 7 -0.884 17.690 8.699 1.00 0.00 C ATOM 82 C LEU A 7 -2.018 16.783 8.219 1.00 0.00 C ATOM 83 O LEU A 7 -1.956 15.565 8.383 1.00 0.00 O ATOM 84 CB LEU A 7 0.030 17.036 9.737 1.00 0.00 C ATOM 85 CG LEU A 7 1.530 17.111 9.451 1.00 0.00 C ATOM 86 CD1 LEU A 7 2.333 17.175 10.753 1.00 0.00 C ATOM 87 CD2 LEU A 7 1.977 15.950 8.559 1.00 0.00 C ATOM 0 H LEU A 7 -1.707 18.891 10.206 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.251 17.894 7.835 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.159 17.502 10.704 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.250 15.987 9.829 1.00 0.00 H new ATOM 0 HG LEU A 7 1.728 18.033 8.904 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.397 17.228 10.522 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.040 18.060 11.318 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.134 16.283 11.347 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.048 16.027 8.371 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.763 15.005 9.058 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.438 15.990 7.612 1.00 0.00 H new ATOM 98 N THR A 8 -3.029 17.411 7.636 1.00 0.00 N ATOM 99 CA THR A 8 -4.176 16.674 7.132 1.00 0.00 C ATOM 100 C THR A 8 -3.974 16.317 5.659 1.00 0.00 C ATOM 101 O THR A 8 -4.089 15.153 5.277 1.00 0.00 O ATOM 102 CB THR A 8 -5.428 17.517 7.386 1.00 0.00 C ATOM 103 OG1 THR A 8 -5.659 17.382 8.786 1.00 0.00 O ATOM 104 CG2 THR A 8 -6.679 16.916 6.741 1.00 0.00 C ATOM 0 H THR A 8 -3.078 18.421 7.501 1.00 0.00 H new ATOM 0 HA THR A 8 -4.295 15.723 7.652 1.00 0.00 H new ATOM 0 HB THR A 8 -5.271 18.525 7.003 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.907 17.769 9.281 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.538 17.553 6.951 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.535 16.846 5.663 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.856 15.921 7.149 1.00 0.00 H new HETATM 112 N DPN A 9 -3.676 17.339 4.869 1.00 0.00 N HETATM 113 CA DPN A 9 -3.457 17.146 3.447 1.00 0.00 C HETATM 114 C DPN A 9 -2.396 16.073 3.195 1.00 0.00 C HETATM 115 O DPN A 9 -2.445 15.370 2.187 1.00 0.00 O HETATM 116 CB DPN A 9 -4.786 16.696 2.840 1.00 0.00 C HETATM 117 CG DPN A 9 -5.339 17.648 1.776 1.00 0.00 C HETATM 118 CD1 DPN A 9 -6.613 18.115 1.877 1.00 0.00 C HETATM 119 CD2 DPN A 9 -4.558 18.028 0.730 1.00 0.00 C HETATM 120 CE1 DPN A 9 -7.125 19.000 0.890 1.00 0.00 C HETATM 121 CE2 DPN A 9 -5.069 18.911 -0.257 1.00 0.00 C HETATM 122 CZ DPN A 9 -6.342 19.378 -0.156 1.00 0.00 C HETATM 0 HZ DPN A 9 -6.735 20.056 -0.914 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -4.442 19.214 -1.095 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -8.145 19.376 0.971 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -3.537 17.654 0.649 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -7.241 17.810 2.715 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -4.655 15.709 2.397 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -5.521 16.593 3.638 1.00 0.00 H new HETATM 0 HA DPN A 9 -3.105 18.075 2.997 1.00 0.00 H new ATOM 132 N HIS A 10 -1.461 15.981 4.129 1.00 0.00 N ATOM 133 CA HIS A 10 -0.390 15.004 4.022 1.00 0.00 C ATOM 134 C HIS A 10 -0.885 13.644 4.513 1.00 0.00 C ATOM 135 O HIS A 10 -0.297 12.611 4.190 1.00 0.00 O ATOM 136 CB HIS A 10 0.859 15.485 4.765 1.00 0.00 C ATOM 137 CG HIS A 10 1.772 16.355 3.934 1.00 0.00 C ATOM 138 ND1 HIS A 10 1.344 17.520 3.324 1.00 0.00 N ATOM 139 CD2 HIS A 10 3.092 16.216 3.621 1.00 0.00 C ATOM 140 CE1 HIS A 10 2.370 18.051 2.673 1.00 0.00 C ATOM 141 NE2 HIS A 10 3.451 17.242 2.858 1.00 0.00 N ATOM 0 H HIS A 10 -1.423 16.567 4.963 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.100 14.890 2.978 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.551 16.041 5.650 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.419 14.617 5.113 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.736 15.409 3.939 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.352 18.964 2.097 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.383 17.399 2.474 1.00 0.00 H new ATOM 149 N LEU A 11 -1.961 13.684 5.285 1.00 0.00 N ATOM 150 CA LEU A 11 -2.542 12.466 5.824 1.00 0.00 C ATOM 151 C LEU A 11 -3.137 11.641 4.681 1.00 0.00 C ATOM 152 O LEU A 11 -3.156 10.413 4.742 1.00 0.00 O ATOM 153 CB LEU A 11 -3.544 12.795 6.931 1.00 0.00 C ATOM 154 CG LEU A 11 -5.023 12.686 6.553 1.00 0.00 C ATOM 155 CD1 LEU A 11 -5.410 11.234 6.265 1.00 0.00 C ATOM 156 CD2 LEU A 11 -5.913 13.315 7.627 1.00 0.00 C ATOM 0 H LEU A 11 -2.446 14.541 5.550 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.773 11.853 6.294 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.355 12.130 7.774 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.352 13.811 7.277 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.182 13.250 5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.466 11.185 5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.809 10.855 5.438 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.231 10.627 7.152 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.958 13.223 7.333 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.757 12.801 8.576 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.659 14.369 7.739 1.00 0.00 H new ATOM 167 N LEU A 12 -3.608 12.350 3.665 1.00 0.00 N ATOM 168 CA LEU A 12 -4.202 11.698 2.510 1.00 0.00 C ATOM 169 C LEU A 12 -3.147 10.832 1.819 1.00 0.00 C ATOM 170 O LEU A 12 -3.396 9.666 1.519 1.00 0.00 O ATOM 171 CB LEU A 12 -4.850 12.732 1.587 1.00 0.00 C ATOM 172 CG LEU A 12 -3.964 13.280 0.467 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.660 12.197 -0.571 1.00 0.00 C ATOM 174 CD2 LEU A 12 -4.590 14.523 -0.169 1.00 0.00 C ATOM 0 H LEU A 12 -3.590 13.369 3.618 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.007 11.032 2.820 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.735 12.283 1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.192 13.569 2.195 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.013 13.585 0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.029 12.613 -1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.142 11.367 -0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.593 11.839 -1.007 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.940 14.892 -0.962 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.563 14.267 -0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.713 15.297 0.589 1.00 0.00 H new ATOM 185 N ARG A 13 -1.991 11.437 1.586 1.00 0.00 N ATOM 186 CA ARG A 13 -0.898 10.737 0.936 1.00 0.00 C ATOM 187 C ARG A 13 -0.278 9.715 1.893 1.00 0.00 C ATOM 188 O ARG A 13 0.164 8.650 1.466 1.00 0.00 O ATOM 189 CB ARG A 13 0.185 11.713 0.474 1.00 0.00 C ATOM 190 CG ARG A 13 0.755 12.500 1.656 1.00 0.00 C ATOM 191 CD ARG A 13 1.954 13.348 1.224 1.00 0.00 C ATOM 192 NE ARG A 13 1.499 14.470 0.373 1.00 0.00 N ATOM 193 CZ ARG A 13 2.220 15.576 0.140 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.432 15.715 0.693 1.00 0.00 N ATOM 195 NH2 ARG A 13 1.727 16.542 -0.647 1.00 0.00 N ATOM 0 H ARG A 13 -1.789 12.405 1.836 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.305 10.225 0.064 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.986 11.165 -0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.231 12.403 -0.260 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.018 13.144 2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.058 11.811 2.444 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.473 13.733 2.102 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.668 12.732 0.677 1.00 0.00 H new ATOM 0 HE ARG A 13 0.580 14.397 -0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.807 14.979 1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.980 16.557 0.515 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.804 16.435 -1.068 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.275 17.384 -0.825 1.00 0.00 H new ATOM 206 N GLU A 14 -0.267 10.077 3.167 1.00 0.00 N ATOM 207 CA GLU A 14 0.291 9.206 4.187 1.00 0.00 C ATOM 208 C GLU A 14 -0.568 7.947 4.337 1.00 0.00 C ATOM 209 O GLU A 14 -0.060 6.830 4.249 1.00 0.00 O ATOM 210 CB GLU A 14 0.425 9.940 5.523 1.00 0.00 C ATOM 211 CG GLU A 14 1.530 9.321 6.380 1.00 0.00 C ATOM 212 CD GLU A 14 1.033 9.050 7.802 1.00 0.00 C ATOM 213 OE1 GLU A 14 0.081 8.250 7.928 1.00 0.00 O ATOM 214 OE2 GLU A 14 1.618 9.648 8.731 1.00 0.00 O ATOM 0 H GLU A 14 -0.636 10.962 3.516 1.00 0.00 H new ATOM 0 HA GLU A 14 1.291 8.906 3.873 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.646 10.992 5.343 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.522 9.900 6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.869 8.390 5.926 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.389 9.991 6.412 1.00 0.00 H new ATOM 219 N VAL A 15 -1.855 8.171 4.562 1.00 0.00 N ATOM 220 CA VAL A 15 -2.788 7.069 4.725 1.00 0.00 C ATOM 221 C VAL A 15 -2.878 6.285 3.415 1.00 0.00 C ATOM 222 O VAL A 15 -2.888 5.055 3.423 1.00 0.00 O ATOM 223 CB VAL A 15 -4.143 7.598 5.200 1.00 0.00 C ATOM 224 CG1 VAL A 15 -5.272 6.643 4.805 1.00 0.00 C ATOM 225 CG2 VAL A 15 -4.136 7.846 6.709 1.00 0.00 C ATOM 0 H VAL A 15 -2.273 9.099 4.635 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.436 6.380 5.492 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.323 8.553 4.706 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.225 7.042 5.154 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.298 6.539 3.720 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.099 5.667 5.259 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.111 8.222 7.021 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.923 6.913 7.230 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.369 8.581 6.953 1.00 0.00 H new ATOM 235 N LEU A 16 -2.941 7.028 2.320 1.00 0.00 N ATOM 236 CA LEU A 16 -3.031 6.417 1.005 1.00 0.00 C ATOM 237 C LEU A 16 -2.042 5.252 0.920 1.00 0.00 C ATOM 238 O LEU A 16 -2.372 4.191 0.391 1.00 0.00 O ATOM 239 CB LEU A 16 -2.836 7.469 -0.089 1.00 0.00 C ATOM 240 CG LEU A 16 -4.112 8.102 -0.647 1.00 0.00 C ATOM 241 CD1 LEU A 16 -3.785 9.284 -1.561 1.00 0.00 C ATOM 242 CD2 LEU A 16 -4.980 7.056 -1.351 1.00 0.00 C ATOM 0 H LEU A 16 -2.931 8.048 2.317 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.027 6.004 0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.204 8.263 0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.291 7.010 -0.914 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.692 8.493 0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.710 9.715 -1.944 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.239 10.040 -0.997 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.173 8.941 -2.395 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.881 7.532 -1.739 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.420 6.614 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.258 6.277 -0.641 1.00 0.00 H new ATOM 253 N GLU A 17 -0.850 5.489 1.449 1.00 0.00 N ATOM 254 CA GLU A 17 0.188 4.473 1.440 1.00 0.00 C ATOM 255 C GLU A 17 -0.383 3.127 1.889 1.00 0.00 C ATOM 256 O GLU A 17 -0.015 2.083 1.354 1.00 0.00 O ATOM 257 CB GLU A 17 1.369 4.888 2.319 1.00 0.00 C ATOM 258 CG GLU A 17 2.679 4.858 1.528 1.00 0.00 C ATOM 259 CD GLU A 17 3.780 4.151 2.320 1.00 0.00 C ATOM 260 OE1 GLU A 17 3.859 2.908 2.198 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.520 4.867 3.028 1.00 0.00 O ATOM 0 H GLU A 17 -0.581 6.370 1.887 1.00 0.00 H new ATOM 0 HA GLU A 17 0.557 4.367 0.420 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.200 5.891 2.712 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.442 4.218 3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.523 4.346 0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.990 5.876 1.294 1.00 0.00 H new HETATM 266 N NLE A 18 -1.274 3.194 2.868 1.00 0.00 N HETATM 267 CA NLE A 18 -1.899 1.994 3.394 1.00 0.00 C HETATM 268 C NLE A 18 -3.274 1.769 2.761 1.00 0.00 C HETATM 269 O NLE A 18 -3.910 2.715 2.302 1.00 0.00 O HETATM 270 CB NLE A 18 -2.044 2.112 4.922 1.00 0.00 C HETATM 271 CG NLE A 18 -0.657 2.334 5.551 1.00 0.00 C HETATM 272 CD NLE A 18 -0.441 3.837 5.795 1.00 0.00 C HETATM 273 CE NLE A 18 0.389 4.033 7.075 1.00 0.00 C HETATM 0 HG3 NLE A 18 -0.580 1.787 6.491 1.00 0.00 H new HETATM 0 HG2 NLE A 18 0.120 1.946 4.892 1.00 0.00 H new HETATM 0 HE3 NLE A 18 -0.142 3.600 7.923 1.00 0.00 H new HETATM 0 HE2 NLE A 18 1.355 3.541 6.961 1.00 0.00 H new HETATM 0 HE1 NLE A 18 0.543 5.098 7.249 1.00 0.00 H new HETATM 0 HD3 NLE A 18 0.072 4.285 4.944 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -1.402 4.343 5.890 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -2.706 2.941 5.173 1.00 0.00 H new HETATM 0 HB2 NLE A 18 -2.498 1.207 5.326 1.00 0.00 H new HETATM 0 HA NLE A 18 -1.265 1.141 3.150 1.00 0.00 H new ATOM 285 N ALA A 19 -3.691 0.511 2.760 1.00 0.00 N ATOM 286 CA ALA A 19 -4.979 0.151 2.192 1.00 0.00 C ATOM 287 C ALA A 19 -4.832 -0.027 0.679 1.00 0.00 C ATOM 288 O ALA A 19 -5.772 -0.445 0.006 1.00 0.00 O ATOM 289 CB ALA A 19 -6.014 1.217 2.556 1.00 0.00 C ATOM 0 H ALA A 19 -3.160 -0.271 3.143 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.329 -0.796 2.603 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.980 0.947 2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.102 1.284 3.640 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.699 2.181 2.158 1.00 0.00 H new ATOM 295 N ARG A 20 -3.645 0.299 0.190 1.00 0.00 N ATOM 296 CA ARG A 20 -3.362 0.179 -1.231 1.00 0.00 C ATOM 297 C ARG A 20 -2.350 -0.940 -1.479 1.00 0.00 C ATOM 298 O ARG A 20 -1.867 -1.109 -2.597 1.00 0.00 O ATOM 299 CB ARG A 20 -2.810 1.491 -1.794 1.00 0.00 C ATOM 300 CG ARG A 20 -1.441 1.812 -1.192 1.00 0.00 C ATOM 301 CD ARG A 20 -0.672 2.799 -2.075 1.00 0.00 C ATOM 302 NE ARG A 20 -1.616 3.737 -2.724 1.00 0.00 N ATOM 303 CZ ARG A 20 -1.280 4.961 -3.156 1.00 0.00 C ATOM 304 NH1 ARG A 20 -0.024 5.402 -3.010 1.00 0.00 N ATOM 305 NH2 ARG A 20 -2.201 5.743 -3.735 1.00 0.00 N ATOM 0 H ARG A 20 -2.868 0.646 0.752 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.298 -0.056 -1.737 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.727 1.419 -2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.505 2.303 -1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.568 2.233 -0.195 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.865 0.894 -1.079 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.049 3.353 -1.474 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.106 2.257 -2.833 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.582 3.433 -2.850 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.678 4.807 -2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.231 6.333 -3.339 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.158 5.407 -3.847 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.946 6.674 -4.064 1.00 0.00 H new ATOM 316 N ALA A 21 -2.059 -1.677 -0.417 1.00 0.00 N ATOM 317 CA ALA A 21 -1.114 -2.777 -0.505 1.00 0.00 C ATOM 318 C ALA A 21 -1.336 -3.732 0.668 1.00 0.00 C ATOM 319 O ALA A 21 -1.359 -4.949 0.488 1.00 0.00 O ATOM 320 CB ALA A 21 0.312 -2.222 -0.543 1.00 0.00 C ATOM 0 H ALA A 21 -2.461 -1.534 0.509 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.269 -3.343 -1.423 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.022 -3.047 -0.609 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.427 -1.574 -1.412 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.504 -1.650 0.365 1.00 0.00 H new ATOM 326 N GLU A 22 -1.496 -3.145 1.845 1.00 0.00 N ATOM 327 CA GLU A 22 -1.718 -3.928 3.049 1.00 0.00 C ATOM 328 C GLU A 22 -3.049 -4.676 2.959 1.00 0.00 C ATOM 329 O GLU A 22 -3.273 -5.644 3.684 1.00 0.00 O ATOM 330 CB GLU A 22 -1.668 -3.043 4.296 1.00 0.00 C ATOM 331 CG GLU A 22 -2.262 -3.768 5.506 1.00 0.00 C ATOM 332 CD GLU A 22 -1.932 -3.027 6.804 1.00 0.00 C ATOM 333 OE1 GLU A 22 -2.215 -1.811 6.852 1.00 0.00 O ATOM 334 OE2 GLU A 22 -1.405 -3.695 7.720 1.00 0.00 O ATOM 0 H GLU A 22 -1.476 -2.136 1.991 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.917 -4.663 3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.636 -2.762 4.506 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.219 -2.120 4.114 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.343 -3.847 5.393 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.871 -4.784 5.554 1.00 0.00 H new ATOM 339 N GLN A 23 -3.900 -4.197 2.063 1.00 0.00 N ATOM 340 CA GLN A 23 -5.204 -4.808 1.868 1.00 0.00 C ATOM 341 C GLN A 23 -5.322 -5.367 0.449 1.00 0.00 C ATOM 342 O GLN A 23 -6.423 -5.470 -0.092 1.00 0.00 O ATOM 343 CB GLN A 23 -6.326 -3.810 2.159 1.00 0.00 C ATOM 344 CG GLN A 23 -6.394 -2.730 1.078 1.00 0.00 C ATOM 345 CD GLN A 23 -7.440 -3.081 0.018 1.00 0.00 C ATOM 346 OE1 GLN A 23 -8.627 -3.161 0.282 1.00 0.00 O ATOM 347 NE2 GLN A 23 -6.933 -3.287 -1.195 1.00 0.00 N ATOM 0 H GLN A 23 -3.712 -3.393 1.464 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.305 -5.634 2.572 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.280 -4.335 2.214 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.162 -3.346 3.132 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.640 -1.770 1.533 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.417 -2.619 0.607 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.928 -3.204 -1.349 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.549 -3.528 -1.971 1.00 0.00 H new ATOM 354 N LEU A 24 -4.175 -5.713 -0.114 1.00 0.00 N ATOM 355 CA LEU A 24 -4.135 -6.259 -1.460 1.00 0.00 C ATOM 356 C LEU A 24 -2.689 -6.599 -1.827 1.00 0.00 C ATOM 357 O LEU A 24 -2.256 -6.354 -2.951 1.00 0.00 O ATOM 358 CB LEU A 24 -4.811 -5.303 -2.446 1.00 0.00 C ATOM 359 CG LEU A 24 -4.676 -5.660 -3.927 1.00 0.00 C ATOM 360 CD1 LEU A 24 -4.751 -7.174 -4.135 1.00 0.00 C ATOM 361 CD2 LEU A 24 -5.713 -4.914 -4.768 1.00 0.00 C ATOM 0 H LEU A 24 -3.265 -5.626 0.338 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.703 -7.188 -1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.872 -5.250 -2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.399 -4.305 -2.294 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.693 -5.336 -4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.652 -7.401 -5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.944 -7.657 -3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.710 -7.544 -3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.595 -5.186 -5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.715 -5.184 -4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.570 -3.840 -4.654 1.00 0.00 H new ATOM 372 N ALA A 25 -1.982 -7.158 -0.856 1.00 0.00 N ATOM 373 CA ALA A 25 -0.594 -7.534 -1.062 1.00 0.00 C ATOM 374 C ALA A 25 -0.069 -8.238 0.192 1.00 0.00 C ATOM 375 O ALA A 25 0.869 -7.760 0.828 1.00 0.00 O ATOM 376 CB ALA A 25 0.224 -6.292 -1.419 1.00 0.00 C ATOM 0 H ALA A 25 -2.345 -7.360 0.076 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.505 -8.233 -1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.265 -6.574 -1.574 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.171 -5.847 -2.332 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.161 -5.569 -0.606 1.00 0.00 H new ATOM 382 N GLN A 26 -0.697 -9.360 0.509 1.00 0.00 N ATOM 383 CA GLN A 26 -0.305 -10.132 1.675 1.00 0.00 C ATOM 384 C GLN A 26 -1.264 -11.308 1.880 1.00 0.00 C ATOM 385 O GLN A 26 -0.848 -12.388 2.296 1.00 0.00 O ATOM 386 CB GLN A 26 -0.245 -9.250 2.924 1.00 0.00 C ATOM 387 CG GLN A 26 1.053 -9.483 3.699 1.00 0.00 C ATOM 388 CD GLN A 26 2.191 -8.633 3.130 1.00 0.00 C ATOM 389 OE1 GLN A 26 3.125 -9.126 2.521 1.00 0.00 O ATOM 390 NE2 GLN A 26 2.061 -7.330 3.366 1.00 0.00 N ATOM 0 H GLN A 26 -1.475 -9.753 -0.021 1.00 0.00 H new ATOM 0 HA GLN A 26 0.696 -10.529 1.503 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.318 -8.201 2.636 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.099 -9.464 3.566 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.902 -9.238 4.750 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.324 -10.538 3.653 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.253 -6.983 3.883 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.769 -6.678 3.030 1.00 0.00 H new ATOM 397 N GLN A 27 -2.529 -11.057 1.579 1.00 0.00 N ATOM 398 CA GLN A 27 -3.551 -12.080 1.724 1.00 0.00 C ATOM 399 C GLN A 27 -4.035 -12.545 0.350 1.00 0.00 C ATOM 400 O GLN A 27 -4.495 -13.677 0.200 1.00 0.00 O ATOM 401 CB GLN A 27 -4.717 -11.574 2.575 1.00 0.00 C ATOM 402 CG GLN A 27 -5.416 -12.731 3.293 1.00 0.00 C ATOM 403 CD GLN A 27 -4.999 -12.793 4.764 1.00 0.00 C ATOM 404 OE1 GLN A 27 -5.675 -12.292 5.648 1.00 0.00 O ATOM 405 NE2 GLN A 27 -3.853 -13.434 4.976 1.00 0.00 N ATOM 0 H GLN A 27 -2.870 -10.159 1.235 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.112 -12.934 2.240 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.351 -10.855 3.308 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.432 -11.049 1.942 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.497 -12.608 3.222 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.169 -13.672 2.801 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.337 -13.830 4.190 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.490 -13.530 5.924 1.00 0.00 H new ATOM 412 N GLU A 28 -3.917 -11.650 -0.618 1.00 0.00 N ATOM 413 CA GLU A 28 -4.337 -11.955 -1.976 1.00 0.00 C ATOM 414 C GLU A 28 -3.516 -13.116 -2.538 1.00 0.00 C ATOM 415 O GLU A 28 -3.992 -13.861 -3.394 1.00 0.00 O ATOM 416 CB GLU A 28 -4.227 -10.721 -2.875 1.00 0.00 C ATOM 417 CG GLU A 28 -5.375 -10.675 -3.885 1.00 0.00 C ATOM 418 CD GLU A 28 -6.677 -11.182 -3.262 1.00 0.00 C ATOM 419 OE1 GLU A 28 -7.633 -10.408 -3.109 1.00 0.00 O ATOM 0 H GLU A 28 -3.536 -10.712 -0.490 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.385 -12.255 -1.952 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.239 -9.819 -2.263 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.274 -10.735 -3.403 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.511 -9.653 -4.239 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.123 -11.283 -4.754 1.00 0.00 H new ATOM 426 N HIS A 29 -2.297 -13.237 -2.033 1.00 0.00 N ATOM 427 CA HIS A 29 -1.406 -14.296 -2.473 1.00 0.00 C ATOM 428 C HIS A 29 -1.900 -15.640 -1.935 1.00 0.00 C ATOM 429 O HIS A 29 -1.870 -16.645 -2.644 1.00 0.00 O ATOM 430 CB HIS A 29 0.039 -13.993 -2.072 1.00 0.00 C ATOM 431 CG HIS A 29 0.395 -14.441 -0.675 1.00 0.00 C ATOM 432 ND1 HIS A 29 -0.309 -14.038 0.445 1.00 0.00 N ATOM 433 CD2 HIS A 29 1.389 -15.263 -0.229 1.00 0.00 C ATOM 434 CE1 HIS A 29 0.243 -14.596 1.512 1.00 0.00 C ATOM 435 NE2 HIS A 29 1.296 -15.355 1.092 1.00 0.00 N ATOM 0 H HIS A 29 -1.906 -12.618 -1.323 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.416 -14.354 -3.561 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.711 -14.478 -2.780 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.210 -12.920 -2.153 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.117 -13.416 0.449 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.126 -15.755 -0.846 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.083 -14.472 2.534 1.00 0.00 H new ATOM 443 N SER A 30 -2.343 -15.614 -0.687 1.00 0.00 N ATOM 444 CA SER A 30 -2.844 -16.818 -0.046 1.00 0.00 C ATOM 445 C SER A 30 -4.238 -17.155 -0.580 1.00 0.00 C ATOM 446 O SER A 30 -4.834 -18.155 -0.182 1.00 0.00 O ATOM 447 CB SER A 30 -2.882 -16.658 1.475 1.00 0.00 C ATOM 448 OG SER A 30 -2.532 -17.864 2.149 1.00 0.00 O ATOM 0 H SER A 30 -2.366 -14.778 -0.102 1.00 0.00 H new ATOM 0 HA SER A 30 -2.165 -17.638 -0.281 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.197 -15.864 1.773 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.881 -16.348 1.782 1.00 0.00 H new ATOM 0 HG SER A 30 -2.567 -17.719 3.118 1.00 0.00 H new ATOM 453 N LYS A 31 -4.718 -16.300 -1.471 1.00 0.00 N ATOM 454 CA LYS A 31 -6.030 -16.494 -2.062 1.00 0.00 C ATOM 455 C LYS A 31 -5.894 -17.342 -3.329 1.00 0.00 C ATOM 456 O LYS A 31 -6.752 -18.175 -3.617 1.00 0.00 O ATOM 457 CB LYS A 31 -6.717 -15.147 -2.295 1.00 0.00 C ATOM 458 CG LYS A 31 -7.855 -15.280 -3.309 1.00 0.00 C ATOM 459 CD LYS A 31 -7.482 -14.624 -4.641 1.00 0.00 C ATOM 460 CE LYS A 31 -7.022 -13.180 -4.430 1.00 0.00 C ATOM 461 NZ LYS A 31 -7.679 -12.595 -3.240 1.00 0.00 N ATOM 0 H LYS A 31 -4.221 -15.471 -1.798 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.678 -17.043 -1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.108 -14.766 -1.352 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.988 -14.420 -2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.083 -16.334 -3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.758 -14.816 -2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.689 -15.196 -5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.340 -14.642 -5.312 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.939 -13.152 -4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.257 -12.585 -5.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.972 -11.619 -3.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.515 -13.161 -2.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.013 -12.593 -2.442 1.00 0.00 H new ATOM 473 N ARG A 32 -4.809 -17.100 -4.051 1.00 0.00 N ATOM 474 CA ARG A 32 -4.550 -17.832 -5.279 1.00 0.00 C ATOM 475 C ARG A 32 -3.848 -19.156 -4.970 1.00 0.00 C ATOM 476 O ARG A 32 -2.835 -19.484 -5.586 1.00 0.00 O ATOM 477 CB ARG A 32 -3.680 -17.012 -6.234 1.00 0.00 C ATOM 478 CG ARG A 32 -2.301 -16.747 -5.629 1.00 0.00 C ATOM 479 CD ARG A 32 -1.192 -17.023 -6.646 1.00 0.00 C ATOM 480 NE ARG A 32 -0.418 -18.217 -6.241 1.00 0.00 N ATOM 481 CZ ARG A 32 0.536 -18.785 -6.991 1.00 0.00 C ATOM 482 NH1 ARG A 32 0.840 -18.270 -8.191 1.00 0.00 N ATOM 483 NH2 ARG A 32 1.187 -19.867 -6.542 1.00 0.00 N ATOM 0 H ARG A 32 -4.100 -16.408 -3.809 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.510 -18.029 -5.757 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.570 -17.544 -7.179 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.171 -16.065 -6.457 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.241 -15.712 -5.292 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.158 -17.377 -4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.624 -17.178 -7.634 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.531 -16.159 -6.719 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.624 -18.634 -5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.345 -17.446 -8.533 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.566 -18.702 -8.762 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.956 -20.259 -5.629 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.913 -20.299 -7.113 1.00 0.00 H new ATOM 494 N LYS A 33 -4.415 -19.881 -4.017 1.00 0.00 N ATOM 495 CA LYS A 33 -3.857 -21.162 -3.620 1.00 0.00 C ATOM 496 C LYS A 33 -3.766 -22.076 -4.844 1.00 0.00 C ATOM 497 O LYS A 33 -2.796 -22.816 -5.000 1.00 0.00 O ATOM 498 CB LYS A 33 -4.660 -21.761 -2.463 1.00 0.00 C ATOM 499 CG LYS A 33 -6.160 -21.727 -2.762 1.00 0.00 C ATOM 500 CD LYS A 33 -6.922 -20.985 -1.663 1.00 0.00 C ATOM 501 CE LYS A 33 -8.426 -21.246 -1.766 1.00 0.00 C ATOM 502 NZ LYS A 33 -9.147 -19.994 -2.089 1.00 0.00 N ATOM 0 H LYS A 33 -5.255 -19.606 -3.508 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.843 -21.035 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.343 -22.789 -2.290 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.455 -21.206 -1.548 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.332 -21.239 -3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.540 -22.745 -2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.560 -21.304 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.729 -19.915 -1.741 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.620 -21.993 -2.535 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.796 -21.654 -0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.029 -20.221 -2.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.370 -19.485 -1.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.549 -19.395 -2.694 1.00 0.00 H new ATOM 512 N LEU A 34 -4.790 -21.994 -5.681 1.00 0.00 N ATOM 513 CA LEU A 34 -4.838 -22.805 -6.885 1.00 0.00 C ATOM 514 C LEU A 34 -5.051 -24.270 -6.501 1.00 0.00 C ATOM 515 O LEU A 34 -6.094 -24.848 -6.800 1.00 0.00 O ATOM 516 CB LEU A 34 -3.592 -22.567 -7.740 1.00 0.00 C ATOM 517 CG LEU A 34 -3.826 -21.913 -9.103 1.00 0.00 C ATOM 518 CD1 LEU A 34 -5.073 -22.488 -9.780 1.00 0.00 C ATOM 519 CD2 LEU A 34 -3.896 -20.390 -8.974 1.00 0.00 C ATOM 0 H LEU A 34 -5.592 -21.378 -5.549 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.684 -22.514 -7.507 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.902 -21.942 -7.174 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.097 -23.525 -7.900 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.975 -22.144 -9.744 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.217 -22.006 -10.747 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.947 -23.561 -9.924 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.945 -22.307 -9.151 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.063 -19.949 -9.957 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.717 -20.118 -8.310 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.958 -20.016 -8.563 1.00 0.00 H new HETATM 530 N NLE A 35 -4.045 -24.829 -5.845 1.00 0.00 N HETATM 531 CA NLE A 35 -4.108 -26.216 -5.417 1.00 0.00 C HETATM 532 C NLE A 35 -3.373 -26.415 -4.091 1.00 0.00 C HETATM 533 O NLE A 35 -2.834 -27.490 -3.831 1.00 0.00 O HETATM 534 CB NLE A 35 -3.487 -27.120 -6.495 1.00 0.00 C HETATM 535 CG NLE A 35 -4.287 -28.432 -6.586 1.00 0.00 C HETATM 536 CD NLE A 35 -4.223 -28.972 -8.025 1.00 0.00 C HETATM 537 CE NLE A 35 -2.895 -29.723 -8.230 1.00 0.00 C HETATM 0 HG3 NLE A 35 -3.880 -29.167 -5.892 1.00 0.00 H new HETATM 0 HG2 NLE A 35 -5.324 -28.259 -6.297 1.00 0.00 H new HETATM 0 HE3 NLE A 35 -2.062 -29.042 -8.060 1.00 0.00 H new HETATM 0 HE2 NLE A 35 -2.834 -30.553 -7.527 1.00 0.00 H new HETATM 0 HE1 NLE A 35 -2.848 -30.107 -9.249 1.00 0.00 H new HETATM 0 HD3 NLE A 35 -5.064 -29.640 -8.212 1.00 0.00 H new HETATM 0 HD2 NLE A 35 -4.303 -28.151 -8.737 1.00 0.00 H new HETATM 0 HB3 NLE A 35 -3.492 -26.611 -7.459 1.00 0.00 H new HETATM 0 HB2 NLE A 35 -2.446 -27.332 -6.252 1.00 0.00 H new HETATM 0 HA NLE A 35 -5.155 -26.483 -5.272 1.00 0.00 H new HETATM 0 H NLE A 35 -3.553 -24.141 -5.275 1.00 0.00 H new ATOM 549 N GLU A 36 -3.374 -25.362 -3.286 1.00 0.00 N ATOM 550 CA GLU A 36 -2.713 -25.408 -1.993 1.00 0.00 C ATOM 551 C GLU A 36 -3.683 -25.903 -0.918 1.00 0.00 C ATOM 552 O GLU A 36 -4.549 -26.733 -1.193 1.00 0.00 O ATOM 553 CB GLU A 36 -2.136 -24.040 -1.623 1.00 0.00 C ATOM 554 CG GLU A 36 -0.827 -24.190 -0.845 1.00 0.00 C ATOM 555 CD GLU A 36 -0.612 -23.006 0.101 1.00 0.00 C ATOM 556 OE1 GLU A 36 -1.560 -22.707 0.859 1.00 0.00 O ATOM 557 OE2 GLU A 36 0.493 -22.428 0.043 1.00 0.00 O ATOM 0 H GLU A 36 -3.822 -24.472 -3.505 1.00 0.00 H new ATOM 0 HA GLU A 36 -1.882 -26.111 -2.056 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.961 -23.458 -2.528 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.859 -23.487 -1.023 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.844 -25.118 -0.274 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.008 -24.260 -1.542 1.00 0.00 H new ATOM 562 N ILE A 37 -3.508 -25.372 0.283 1.00 0.00 N ATOM 563 CA ILE A 37 -4.357 -25.749 1.400 1.00 0.00 C ATOM 564 C ILE A 37 -5.816 -25.449 1.049 1.00 0.00 C ATOM 565 O ILE A 37 -6.093 -24.597 0.207 1.00 0.00 O ATOM 566 CB ILE A 37 -3.881 -25.071 2.687 1.00 0.00 C ATOM 567 CG1 ILE A 37 -2.702 -25.828 3.302 1.00 0.00 C ATOM 568 CG2 ILE A 37 -5.035 -24.906 3.678 1.00 0.00 C ATOM 569 CD1 ILE A 37 -1.369 -25.234 2.842 1.00 0.00 C ATOM 0 H ILE A 37 -2.790 -24.683 0.507 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.288 -26.820 1.588 1.00 0.00 H new ATOM 0 HB ILE A 37 -3.526 -24.072 2.436 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.766 -25.787 4.389 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.753 -26.879 3.019 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.670 -24.422 4.584 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -5.816 -24.293 3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -5.442 -25.886 3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.548 -25.790 3.294 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.297 -25.298 1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.311 -24.189 3.148 1.00 0.00 H new ATOM 580 N ILE A 38 -6.710 -26.166 1.715 1.00 0.00 N ATOM 581 CA ILE A 38 -8.134 -25.988 1.484 1.00 0.00 C ATOM 582 C ILE A 38 -8.424 -26.123 -0.012 1.00 0.00 C ATOM 583 O ILE A 38 -9.407 -26.749 -0.403 1.00 0.00 O ATOM 584 CB ILE A 38 -8.612 -24.665 2.086 1.00 0.00 C ATOM 585 CG1 ILE A 38 -8.368 -24.631 3.597 1.00 0.00 C ATOM 586 CG2 ILE A 38 -10.078 -24.402 1.737 1.00 0.00 C ATOM 587 CD1 ILE A 38 -8.169 -23.195 4.088 1.00 0.00 C ATOM 0 H ILE A 38 -6.476 -26.871 2.414 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.703 -26.767 1.991 1.00 0.00 H new ATOM 0 HB ILE A 38 -8.026 -23.858 1.646 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -9.214 -25.083 4.116 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -7.489 -25.228 3.841 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -10.393 -23.456 2.177 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -10.191 -24.354 0.654 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -10.696 -25.209 2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -7.998 -23.199 5.164 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -7.308 -22.755 3.585 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.059 -22.607 3.865 1.00 0.00 H new TER 598 ILE A 38