USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 375 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 1 LEU N :NH3+ -154:sc= -0.454 (180deg=-1.5!) USER MOD Single : A 4 MET CE :methyl -172:sc= 0 (180deg=-0.0892) USER MOD Single : A 5 MET CE :methyl 169:sc= 0 (180deg=-0.153) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0478 X(o=-0.048,f=-0.047) USER MOD Single : A 17 LYS NZ :NH3+ 152:sc= 0.765 (180deg=0.353) USER MOD Single : A 25 MET CE :methyl 172:sc= -0.288 (180deg=-0.47) USER MOD Single : A 26 SER OG : rot 78:sc= 0.747 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 29 THR OG1 : rot 162:sc= 0.831 USER MOD Single : A 30 ASN : amide:sc= -0.0174 X(o=-0.017,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -172:sc=-0.00134 (180deg=-0.113) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.00343 K(o=0.0034,f=-1.6!) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -28.723 0.877 -5.327 1.00 0.00 N ATOM 2 CA LEU A 1 -27.660 0.228 -4.540 1.00 0.00 C ATOM 3 C LEU A 1 -27.898 0.433 -3.043 1.00 0.00 C ATOM 4 O LEU A 1 -28.625 1.348 -2.655 1.00 0.00 O ATOM 5 CB LEU A 1 -26.258 0.741 -4.918 1.00 0.00 C ATOM 6 CG LEU A 1 -25.799 0.541 -6.376 1.00 0.00 C ATOM 7 CD1 LEU A 1 -26.095 -0.867 -6.904 1.00 0.00 C ATOM 8 CD2 LEU A 1 -26.333 1.608 -7.343 1.00 0.00 C ATOM 0 H1 LEU A 1 -28.819 0.396 -6.244 1.00 0.00 H new ATOM 0 H2 LEU A 1 -29.623 0.819 -4.809 1.00 0.00 H new ATOM 0 H3 LEU A 1 -28.478 1.875 -5.484 1.00 0.00 H new ATOM 0 HA LEU A 1 -27.699 -0.836 -4.773 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -26.218 1.807 -4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -25.533 0.252 -4.267 1.00 0.00 H new ATOM 0 HG LEU A 1 -24.716 0.663 -6.339 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -25.750 -0.949 -7.935 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -25.577 -1.603 -6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -27.168 -1.052 -6.865 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -25.969 1.402 -8.349 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -27.423 1.588 -7.341 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -25.987 2.592 -7.026 1.00 0.00 H new ATOM 21 N GLU A 2 -27.283 -0.415 -2.208 1.00 0.00 N ATOM 22 CA GLU A 2 -27.376 -0.320 -0.759 1.00 0.00 C ATOM 23 C GLU A 2 -26.484 0.825 -0.272 1.00 0.00 C ATOM 24 O GLU A 2 -25.365 0.601 0.190 1.00 0.00 O ATOM 25 CB GLU A 2 -27.003 -1.671 -0.129 1.00 0.00 C ATOM 26 CG GLU A 2 -27.247 -1.671 1.389 1.00 0.00 C ATOM 27 CD GLU A 2 -26.884 -2.999 2.052 1.00 0.00 C ATOM 28 OE1 GLU A 2 -26.553 -3.960 1.361 1.00 0.00 O ATOM 29 OE2 GLU A 2 -26.951 -3.014 3.415 1.00 0.00 O ATOM 0 H GLU A 2 -26.704 -1.190 -2.530 1.00 0.00 H new ATOM 0 HA GLU A 2 -28.397 -0.094 -0.452 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -27.589 -2.464 -0.593 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -25.954 -1.890 -0.330 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -26.663 -0.872 1.845 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -28.296 -1.449 1.583 1.00 0.00 H new ATOM 37 N GLU A 3 -26.996 2.061 -0.353 1.00 0.00 N ATOM 38 CA GLU A 3 -26.266 3.274 0.003 1.00 0.00 C ATOM 39 C GLU A 3 -26.059 3.552 1.492 1.00 0.00 C ATOM 40 O GLU A 3 -25.581 4.609 1.897 1.00 0.00 O ATOM 41 CB GLU A 3 -26.866 4.459 -0.746 1.00 0.00 C ATOM 42 CG GLU A 3 -28.232 4.735 -0.127 1.00 0.00 C ATOM 43 CD GLU A 3 -28.974 5.893 -0.792 1.00 0.00 C ATOM 44 OE1 GLU A 3 -28.534 6.390 -1.826 1.00 0.00 O ATOM 45 OE2 GLU A 3 -30.114 6.301 -0.163 1.00 0.00 O ATOM 0 H GLU A 3 -27.947 2.243 -0.674 1.00 0.00 H new ATOM 0 HA GLU A 3 -25.240 3.101 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -26.221 5.334 -0.663 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -26.963 4.234 -1.808 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -28.843 3.835 -0.195 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -28.105 4.955 0.933 1.00 0.00 H new ATOM 53 N MET A 4 -26.400 2.549 2.276 1.00 0.00 N ATOM 54 CA MET A 4 -26.225 2.451 3.714 1.00 0.00 C ATOM 55 C MET A 4 -24.755 2.142 3.980 1.00 0.00 C ATOM 56 O MET A 4 -24.118 2.772 4.820 1.00 0.00 O ATOM 57 CB MET A 4 -27.148 1.353 4.258 1.00 0.00 C ATOM 58 CG MET A 4 -27.071 1.231 5.784 1.00 0.00 C ATOM 59 SD MET A 4 -28.044 -0.131 6.486 1.00 0.00 S ATOM 60 CE MET A 4 -29.725 0.444 6.133 1.00 0.00 C ATOM 0 H MET A 4 -26.843 1.713 1.894 1.00 0.00 H new ATOM 0 HA MET A 4 -26.489 3.381 4.218 1.00 0.00 H new ATOM 0 HB2 MET A 4 -28.176 1.567 3.964 1.00 0.00 H new ATOM 0 HB3 MET A 4 -26.879 0.398 3.805 1.00 0.00 H new ATOM 0 HG2 MET A 4 -26.028 1.101 6.072 1.00 0.00 H new ATOM 0 HG3 MET A 4 -27.410 2.167 6.227 1.00 0.00 H new ATOM 0 HE1 MET A 4 -30.444 -0.210 6.626 1.00 0.00 H new ATOM 0 HE2 MET A 4 -29.847 1.462 6.504 1.00 0.00 H new ATOM 0 HE3 MET A 4 -29.897 0.427 5.057 1.00 0.00 H new ATOM 70 N MET A 5 -24.224 1.180 3.219 1.00 0.00 N ATOM 71 CA MET A 5 -22.825 0.804 3.231 1.00 0.00 C ATOM 72 C MET A 5 -21.960 1.942 2.697 1.00 0.00 C ATOM 73 O MET A 5 -20.823 2.088 3.131 1.00 0.00 O ATOM 74 CB MET A 5 -22.629 -0.460 2.391 1.00 0.00 C ATOM 75 CG MET A 5 -23.341 -1.671 3.005 1.00 0.00 C ATOM 76 SD MET A 5 -23.169 -3.214 2.068 1.00 0.00 S ATOM 77 CE MET A 5 -21.397 -3.533 2.276 1.00 0.00 C ATOM 0 H MET A 5 -24.779 0.632 2.562 1.00 0.00 H new ATOM 0 HA MET A 5 -22.519 0.601 4.257 1.00 0.00 H new ATOM 0 HB2 MET A 5 -23.008 -0.289 1.383 1.00 0.00 H new ATOM 0 HB3 MET A 5 -21.564 -0.673 2.299 1.00 0.00 H new ATOM 0 HG2 MET A 5 -22.954 -1.829 4.012 1.00 0.00 H new ATOM 0 HG3 MET A 5 -24.401 -1.439 3.104 1.00 0.00 H new ATOM 0 HE1 MET A 5 -21.165 -4.540 1.929 1.00 0.00 H new ATOM 0 HE2 MET A 5 -20.826 -2.808 1.695 1.00 0.00 H new ATOM 0 HE3 MET A 5 -21.132 -3.443 3.330 1.00 0.00 H new ATOM 87 N THR A 6 -22.496 2.743 1.768 1.00 0.00 N ATOM 88 CA THR A 6 -21.814 3.911 1.225 1.00 0.00 C ATOM 89 C THR A 6 -21.787 5.047 2.246 1.00 0.00 C ATOM 90 O THR A 6 -20.759 5.703 2.406 1.00 0.00 O ATOM 91 CB THR A 6 -22.463 4.346 -0.098 1.00 0.00 C ATOM 92 OG1 THR A 6 -22.490 3.255 -0.996 1.00 0.00 O ATOM 93 CG2 THR A 6 -21.685 5.496 -0.749 1.00 0.00 C ATOM 0 H THR A 6 -23.424 2.592 1.372 1.00 0.00 H new ATOM 0 HA THR A 6 -20.779 3.644 1.012 1.00 0.00 H new ATOM 0 HB THR A 6 -23.475 4.685 0.123 1.00 0.00 H new ATOM 0 HG1 THR A 6 -22.906 3.535 -1.838 1.00 0.00 H new ATOM 0 HG21 THR A 6 -22.170 5.780 -1.683 1.00 0.00 H new ATOM 0 HG22 THR A 6 -21.668 6.352 -0.074 1.00 0.00 H new ATOM 0 HG23 THR A 6 -20.664 5.175 -0.953 1.00 0.00 H new ATOM 101 N ALA A 7 -22.914 5.270 2.933 1.00 0.00 N ATOM 102 CA ALA A 7 -23.031 6.270 3.987 1.00 0.00 C ATOM 103 C ALA A 7 -22.027 5.963 5.094 1.00 0.00 C ATOM 104 O ALA A 7 -21.149 6.772 5.388 1.00 0.00 O ATOM 105 CB ALA A 7 -24.468 6.327 4.514 1.00 0.00 C ATOM 0 H ALA A 7 -23.777 4.752 2.766 1.00 0.00 H new ATOM 0 HA ALA A 7 -22.799 7.256 3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -24.538 7.079 5.300 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -25.144 6.590 3.700 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -24.747 5.353 4.917 1.00 0.00 H new ATOM 111 N CYS A 8 -22.141 4.764 5.669 1.00 0.00 N ATOM 112 CA CYS A 8 -21.212 4.241 6.661 1.00 0.00 C ATOM 113 C CYS A 8 -20.075 3.564 5.897 1.00 0.00 C ATOM 114 O CYS A 8 -19.848 2.366 6.044 1.00 0.00 O ATOM 115 CB CYS A 8 -21.939 3.263 7.594 1.00 0.00 C ATOM 116 SG CYS A 8 -23.254 4.118 8.502 1.00 0.00 S ATOM 0 H CYS A 8 -22.900 4.119 5.450 1.00 0.00 H new ATOM 0 HA CYS A 8 -20.808 5.033 7.291 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -22.362 2.443 7.014 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -21.230 2.824 8.296 1.00 0.00 H new ATOM 0 HG CYS A 8 -23.860 3.275 9.285 1.00 0.00 H new ATOM 122 N GLN A 9 -19.366 4.356 5.081 1.00 0.00 N ATOM 123 CA GLN A 9 -18.317 3.909 4.171 1.00 0.00 C ATOM 124 C GLN A 9 -17.289 2.990 4.827 1.00 0.00 C ATOM 125 O GLN A 9 -16.880 2.002 4.222 1.00 0.00 O ATOM 126 CB GLN A 9 -17.677 5.115 3.465 1.00 0.00 C ATOM 127 CG GLN A 9 -17.430 4.781 1.988 1.00 0.00 C ATOM 128 CD GLN A 9 -16.942 5.989 1.201 1.00 0.00 C ATOM 129 OE1 GLN A 9 -15.760 6.092 0.884 1.00 0.00 O ATOM 130 NE2 GLN A 9 -17.866 6.892 0.867 1.00 0.00 N ATOM 0 H GLN A 9 -19.518 5.364 5.040 1.00 0.00 H new ATOM 0 HA GLN A 9 -18.790 3.285 3.413 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -18.330 5.984 3.547 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -16.737 5.376 3.951 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -16.694 3.981 1.916 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -18.352 4.407 1.542 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -18.836 6.760 1.155 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -17.603 7.714 0.324 1.00 0.00 H new ATOM 139 N GLY A 10 -16.914 3.292 6.075 1.00 0.00 N ATOM 140 CA GLY A 10 -15.987 2.511 6.882 1.00 0.00 C ATOM 141 C GLY A 10 -16.284 1.006 6.912 1.00 0.00 C ATOM 142 O GLY A 10 -15.352 0.215 7.050 1.00 0.00 O ATOM 0 H GLY A 10 -17.263 4.117 6.562 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -14.977 2.662 6.501 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -16.003 2.892 7.903 1.00 0.00 H new ATOM 146 N VAL A 11 -17.557 0.603 6.781 1.00 0.00 N ATOM 147 CA VAL A 11 -17.951 -0.802 6.815 1.00 0.00 C ATOM 148 C VAL A 11 -17.430 -1.558 5.589 1.00 0.00 C ATOM 149 O VAL A 11 -17.041 -2.719 5.698 1.00 0.00 O ATOM 150 CB VAL A 11 -19.461 -0.943 7.037 1.00 0.00 C ATOM 151 CG1 VAL A 11 -20.221 -0.834 5.724 1.00 0.00 C ATOM 152 CG2 VAL A 11 -19.805 -2.283 7.700 1.00 0.00 C ATOM 0 H VAL A 11 -18.337 1.246 6.649 1.00 0.00 H new ATOM 0 HA VAL A 11 -17.477 -1.279 7.673 1.00 0.00 H new ATOM 0 HB VAL A 11 -19.761 -0.129 7.697 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -21.290 -0.938 5.912 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -20.025 0.137 5.270 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -19.894 -1.623 5.047 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -20.883 -2.352 7.844 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -19.471 -3.101 7.062 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -19.305 -2.350 8.666 1.00 0.00 H new ATOM 162 N GLY A 12 -17.417 -0.890 4.430 1.00 0.00 N ATOM 163 CA GLY A 12 -16.969 -1.461 3.169 1.00 0.00 C ATOM 164 C GLY A 12 -17.734 -0.884 1.980 1.00 0.00 C ATOM 165 O GLY A 12 -18.151 -1.639 1.102 1.00 0.00 O ATOM 0 H GLY A 12 -17.724 0.079 4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.903 -1.270 3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -17.099 -2.543 3.194 1.00 0.00 H new ATOM 169 N GLY A 13 -17.895 0.445 1.937 1.00 0.00 N ATOM 170 CA GLY A 13 -18.522 1.148 0.825 1.00 0.00 C ATOM 171 C GLY A 13 -17.626 1.134 -0.417 1.00 0.00 C ATOM 172 O GLY A 13 -16.502 0.650 -0.346 1.00 0.00 O ATOM 0 H GLY A 13 -17.587 1.065 2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -19.479 0.682 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -18.731 2.178 1.114 1.00 0.00 H new ATOM 176 N PRO A 14 -18.102 1.660 -1.557 1.00 0.00 N ATOM 177 CA PRO A 14 -17.381 1.658 -2.828 1.00 0.00 C ATOM 178 C PRO A 14 -16.013 2.313 -2.706 1.00 0.00 C ATOM 179 O PRO A 14 -14.980 1.693 -2.954 1.00 0.00 O ATOM 180 CB PRO A 14 -18.269 2.439 -3.802 1.00 0.00 C ATOM 181 CG PRO A 14 -19.281 3.192 -2.937 1.00 0.00 C ATOM 182 CD PRO A 14 -19.387 2.322 -1.688 1.00 0.00 C ATOM 0 HA PRO A 14 -17.193 0.640 -3.168 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.677 3.131 -4.401 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -18.773 1.766 -4.496 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -18.937 4.199 -2.699 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -20.243 3.294 -3.439 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -19.607 2.926 -0.808 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -20.193 1.595 -1.785 1.00 0.00 H new ATOM 190 N GLY A 15 -16.036 3.585 -2.318 1.00 0.00 N ATOM 191 CA GLY A 15 -14.841 4.369 -2.058 1.00 0.00 C ATOM 192 C GLY A 15 -13.910 3.642 -1.088 1.00 0.00 C ATOM 193 O GLY A 15 -12.728 3.492 -1.383 1.00 0.00 O ATOM 0 H GLY A 15 -16.902 4.105 -2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -14.318 4.562 -2.994 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -15.120 5.338 -1.643 1.00 0.00 H new ATOM 197 N HIS A 16 -14.440 3.143 0.038 1.00 0.00 N ATOM 198 CA HIS A 16 -13.674 2.365 1.008 1.00 0.00 C ATOM 199 C HIS A 16 -13.727 0.874 0.664 1.00 0.00 C ATOM 200 O HIS A 16 -14.196 0.026 1.420 1.00 0.00 O ATOM 201 CB HIS A 16 -14.192 2.674 2.415 1.00 0.00 C ATOM 202 CG HIS A 16 -13.425 2.023 3.539 1.00 0.00 C ATOM 203 ND1 HIS A 16 -12.191 2.480 3.969 1.00 0.00 N ATOM 204 CD2 HIS A 16 -13.776 0.958 4.328 1.00 0.00 C ATOM 205 CE1 HIS A 16 -11.838 1.696 5.002 1.00 0.00 C ATOM 206 NE2 HIS A 16 -12.771 0.763 5.252 1.00 0.00 N ATOM 0 H HIS A 16 -15.418 3.271 0.298 1.00 0.00 H new ATOM 0 HA HIS A 16 -12.621 2.646 0.973 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -14.175 3.754 2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -15.234 2.361 2.478 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -14.681 0.374 4.241 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -10.920 1.803 5.561 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -12.742 0.051 5.981 1.00 0.00 H new ATOM 215 N LYS A 17 -13.188 0.611 -0.519 1.00 0.00 N ATOM 216 CA LYS A 17 -12.936 -0.665 -1.174 1.00 0.00 C ATOM 217 C LYS A 17 -11.727 -0.369 -2.050 1.00 0.00 C ATOM 218 O LYS A 17 -10.704 -1.043 -1.977 1.00 0.00 O ATOM 219 CB LYS A 17 -14.139 -1.164 -1.976 1.00 0.00 C ATOM 220 CG LYS A 17 -14.103 -2.680 -2.225 1.00 0.00 C ATOM 221 CD LYS A 17 -15.243 -3.395 -1.483 1.00 0.00 C ATOM 222 CE LYS A 17 -15.068 -3.353 0.041 1.00 0.00 C ATOM 223 NZ LYS A 17 -16.256 -3.882 0.733 1.00 0.00 N ATOM 0 H LYS A 17 -12.880 1.381 -1.113 1.00 0.00 H new ATOM 0 HA LYS A 17 -12.756 -1.475 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -15.055 -0.910 -1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.172 -0.644 -2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -14.182 -2.877 -3.294 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.144 -3.082 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -16.193 -2.932 -1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.292 -4.433 -1.812 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -14.191 -3.935 0.324 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -14.886 -2.327 0.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.974 -4.282 1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -16.940 -3.113 0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.694 -4.625 0.152 1.00 0.00 H new ATOM 237 N ALA A 18 -11.866 0.703 -2.840 1.00 0.00 N ATOM 238 CA ALA A 18 -10.824 1.276 -3.658 1.00 0.00 C ATOM 239 C ALA A 18 -9.745 1.824 -2.719 1.00 0.00 C ATOM 240 O ALA A 18 -8.559 1.708 -3.024 1.00 0.00 O ATOM 241 CB ALA A 18 -11.429 2.401 -4.505 1.00 0.00 C ATOM 0 H ALA A 18 -12.750 1.206 -2.920 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.385 0.536 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.653 2.844 -5.129 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.217 1.995 -5.139 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.848 3.165 -3.850 1.00 0.00 H new ATOM 247 N ARG A 19 -10.142 2.391 -1.563 1.00 0.00 N ATOM 248 CA ARG A 19 -9.189 2.934 -0.607 1.00 0.00 C ATOM 249 C ARG A 19 -8.483 1.800 0.134 1.00 0.00 C ATOM 250 O ARG A 19 -7.287 1.883 0.401 1.00 0.00 O ATOM 251 CB ARG A 19 -9.909 3.864 0.373 1.00 0.00 C ATOM 252 CG ARG A 19 -8.904 4.678 1.197 1.00 0.00 C ATOM 253 CD ARG A 19 -9.618 5.489 2.283 1.00 0.00 C ATOM 254 NE ARG A 19 -8.685 6.366 3.006 1.00 0.00 N ATOM 255 CZ ARG A 19 -7.765 5.969 3.903 1.00 0.00 C ATOM 256 NH1 ARG A 19 -7.629 4.675 4.230 1.00 0.00 N ATOM 257 NH2 ARG A 19 -6.970 6.880 4.479 1.00 0.00 N ATOM 0 H ARG A 19 -11.118 2.479 -1.279 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.434 3.512 -1.140 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.566 4.539 -0.176 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.541 3.277 1.040 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.177 4.008 1.656 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.349 5.349 0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.406 6.090 1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.100 4.810 2.987 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.741 7.365 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.229 3.974 3.796 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.926 4.393 4.913 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.065 7.866 4.236 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.270 6.588 5.160 1.00 0.00 H new ATOM 271 N VAL A 20 -9.231 0.745 0.467 1.00 0.00 N ATOM 272 CA VAL A 20 -8.713 -0.424 1.162 1.00 0.00 C ATOM 273 C VAL A 20 -7.682 -1.113 0.274 1.00 0.00 C ATOM 274 O VAL A 20 -6.611 -1.493 0.746 1.00 0.00 O ATOM 275 CB VAL A 20 -9.866 -1.356 1.568 1.00 0.00 C ATOM 276 CG1 VAL A 20 -9.343 -2.615 2.272 1.00 0.00 C ATOM 277 CG2 VAL A 20 -10.844 -0.636 2.506 1.00 0.00 C ATOM 0 H VAL A 20 -10.227 0.683 0.256 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.214 -0.128 2.085 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.381 -1.646 0.652 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -10.183 -3.254 2.547 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.678 -3.158 1.600 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -8.796 -2.329 3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.652 -1.315 2.780 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.317 -0.317 3.405 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.259 0.236 2.000 1.00 0.00 H new ATOM 287 N LEU A 21 -7.995 -1.231 -1.020 1.00 0.00 N ATOM 288 CA LEU A 21 -7.062 -1.764 -1.994 1.00 0.00 C ATOM 289 C LEU A 21 -5.825 -0.880 -2.031 1.00 0.00 C ATOM 290 O LEU A 21 -4.731 -1.394 -1.859 1.00 0.00 O ATOM 291 CB LEU A 21 -7.682 -1.861 -3.392 1.00 0.00 C ATOM 292 CG LEU A 21 -6.670 -2.482 -4.376 1.00 0.00 C ATOM 293 CD1 LEU A 21 -6.506 -3.982 -4.099 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.129 -2.286 -5.818 1.00 0.00 C ATOM 0 H LEU A 21 -8.897 -0.960 -1.411 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.794 -2.776 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.586 -2.468 -3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.977 -0.870 -3.738 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.713 -1.979 -4.234 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.789 -4.405 -4.802 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.145 -4.127 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.468 -4.481 -4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.401 -2.732 -6.495 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.097 -2.766 -5.960 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.217 -1.220 -6.030 1.00 0.00 H new ATOM 306 N ALA A 22 -5.989 0.428 -2.260 1.00 0.00 N ATOM 307 CA ALA A 22 -4.888 1.384 -2.308 1.00 0.00 C ATOM 308 C ALA A 22 -3.969 1.266 -1.086 1.00 0.00 C ATOM 309 O ALA A 22 -2.751 1.337 -1.228 1.00 0.00 O ATOM 310 CB ALA A 22 -5.435 2.807 -2.446 1.00 0.00 C ATOM 0 H ALA A 22 -6.903 0.853 -2.418 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.281 1.150 -3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.606 3.514 -2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.018 2.885 -3.364 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.072 3.037 -1.591 1.00 0.00 H new ATOM 316 N GLU A 23 -4.547 1.052 0.103 1.00 0.00 N ATOM 317 CA GLU A 23 -3.815 0.863 1.347 1.00 0.00 C ATOM 318 C GLU A 23 -2.960 -0.398 1.261 1.00 0.00 C ATOM 319 O GLU A 23 -1.781 -0.396 1.609 1.00 0.00 O ATOM 320 CB GLU A 23 -4.814 0.752 2.504 1.00 0.00 C ATOM 321 CG GLU A 23 -4.150 1.041 3.854 1.00 0.00 C ATOM 322 CD GLU A 23 -5.152 0.916 4.997 1.00 0.00 C ATOM 323 OE1 GLU A 23 -5.096 -0.054 5.748 1.00 0.00 O ATOM 324 OE2 GLU A 23 -6.066 1.923 5.107 1.00 0.00 O ATOM 0 H GLU A 23 -5.559 1.006 0.222 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.157 1.715 1.520 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.635 1.451 2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.246 -0.249 2.517 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.324 0.347 4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.726 2.045 3.846 1.00 0.00 H new ATOM 332 N ALA A 24 -3.574 -1.480 0.780 1.00 0.00 N ATOM 333 CA ALA A 24 -2.914 -2.768 0.638 1.00 0.00 C ATOM 334 C ALA A 24 -1.858 -2.726 -0.462 1.00 0.00 C ATOM 335 O ALA A 24 -0.822 -3.362 -0.336 1.00 0.00 O ATOM 336 CB ALA A 24 -3.943 -3.869 0.367 1.00 0.00 C ATOM 0 H ALA A 24 -4.548 -1.482 0.478 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.406 -2.995 1.575 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.433 -4.827 0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.647 -3.921 1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.483 -3.644 -0.553 1.00 0.00 H new ATOM 342 N MET A 25 -2.085 -1.946 -1.519 1.00 0.00 N ATOM 343 CA MET A 25 -1.148 -1.733 -2.604 1.00 0.00 C ATOM 344 C MET A 25 -0.065 -0.719 -2.229 1.00 0.00 C ATOM 345 O MET A 25 0.734 -0.325 -3.075 1.00 0.00 O ATOM 346 CB MET A 25 -1.937 -1.291 -3.836 1.00 0.00 C ATOM 347 CG MET A 25 -2.830 -2.408 -4.376 1.00 0.00 C ATOM 348 SD MET A 25 -1.899 -3.746 -5.176 1.00 0.00 S ATOM 349 CE MET A 25 -3.247 -4.856 -5.642 1.00 0.00 C ATOM 0 H MET A 25 -2.957 -1.431 -1.640 1.00 0.00 H new ATOM 0 HA MET A 25 -0.622 -2.663 -2.821 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.551 -0.427 -3.582 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.244 -0.972 -4.615 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.417 -2.823 -3.557 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.535 -1.986 -5.092 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.858 -5.658 -6.269 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.695 -5.282 -4.744 1.00 0.00 H new ATOM 0 HE3 MET A 25 -4.003 -4.298 -6.195 1.00 0.00 H new ATOM 359 N SER A 26 -0.052 -0.292 -0.965 1.00 0.00 N ATOM 360 CA SER A 26 0.982 0.551 -0.391 1.00 0.00 C ATOM 361 C SER A 26 1.771 -0.335 0.576 1.00 0.00 C ATOM 362 O SER A 26 2.984 -0.201 0.673 1.00 0.00 O ATOM 363 CB SER A 26 0.398 1.788 0.296 1.00 0.00 C ATOM 364 OG SER A 26 -0.213 2.625 -0.662 1.00 0.00 O ATOM 0 H SER A 26 -0.785 -0.534 -0.298 1.00 0.00 H new ATOM 0 HA SER A 26 1.636 0.949 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.332 1.487 1.047 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.186 2.332 0.817 1.00 0.00 H new ATOM 0 HG SER A 26 -1.086 2.255 -0.911 1.00 0.00 H new ATOM 370 N GLN A 27 1.081 -1.261 1.258 1.00 0.00 N ATOM 371 CA GLN A 27 1.611 -2.132 2.296 1.00 0.00 C ATOM 372 C GLN A 27 2.324 -3.358 1.715 1.00 0.00 C ATOM 373 O GLN A 27 3.404 -3.722 2.175 1.00 0.00 O ATOM 374 CB GLN A 27 0.430 -2.588 3.170 1.00 0.00 C ATOM 375 CG GLN A 27 0.904 -3.168 4.508 1.00 0.00 C ATOM 376 CD GLN A 27 -0.261 -3.624 5.387 1.00 0.00 C ATOM 377 OE1 GLN A 27 -1.421 -3.569 4.984 1.00 0.00 O ATOM 378 NE2 GLN A 27 0.049 -4.082 6.601 1.00 0.00 N ATOM 0 H GLN A 27 0.089 -1.424 1.085 1.00 0.00 H new ATOM 0 HA GLN A 27 2.350 -1.580 2.877 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.233 -1.743 3.354 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.151 -3.338 2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.568 -4.012 4.321 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.487 -2.417 5.041 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.023 -4.113 6.901 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.688 -4.401 7.229 1.00 0.00 H new ATOM 387 N VAL A 28 1.703 -4.017 0.730 1.00 0.00 N ATOM 388 CA VAL A 28 2.239 -5.213 0.090 1.00 0.00 C ATOM 389 C VAL A 28 3.500 -4.789 -0.647 1.00 0.00 C ATOM 390 O VAL A 28 4.573 -5.366 -0.494 1.00 0.00 O ATOM 391 CB VAL A 28 1.184 -5.803 -0.862 1.00 0.00 C ATOM 392 CG1 VAL A 28 1.760 -6.942 -1.713 1.00 0.00 C ATOM 393 CG2 VAL A 28 -0.016 -6.341 -0.071 1.00 0.00 C ATOM 0 H VAL A 28 0.801 -3.726 0.353 1.00 0.00 H new ATOM 0 HA VAL A 28 2.483 -5.991 0.813 1.00 0.00 H new ATOM 0 HB VAL A 28 0.866 -4.995 -1.521 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.984 -7.332 -2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.589 -6.565 -2.312 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.116 -7.739 -1.061 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.751 -6.754 -0.762 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.319 -7.122 0.612 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.469 -5.530 0.499 1.00 0.00 H new ATOM 403 N THR A 29 3.343 -3.719 -1.418 1.00 0.00 N ATOM 404 CA THR A 29 4.321 -3.001 -2.156 1.00 0.00 C ATOM 405 C THR A 29 5.457 -2.504 -1.256 1.00 0.00 C ATOM 406 O THR A 29 6.605 -2.488 -1.693 1.00 0.00 O ATOM 407 CB THR A 29 3.454 -1.917 -2.797 1.00 0.00 C ATOM 408 OG1 THR A 29 2.301 -2.520 -3.365 1.00 0.00 O ATOM 409 CG2 THR A 29 4.156 -1.226 -3.921 1.00 0.00 C ATOM 0 H THR A 29 2.418 -3.306 -1.540 1.00 0.00 H new ATOM 0 HA THR A 29 4.877 -3.572 -2.900 1.00 0.00 H new ATOM 0 HB THR A 29 3.214 -1.199 -2.013 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.613 -1.837 -3.512 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.502 -0.465 -4.345 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.066 -0.756 -3.548 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.414 -1.953 -4.691 1.00 0.00 H new ATOM 417 N ASN A 30 5.164 -2.151 0.004 1.00 0.00 N ATOM 418 CA ASN A 30 6.189 -1.778 0.971 1.00 0.00 C ATOM 419 C ASN A 30 6.986 -3.012 1.381 1.00 0.00 C ATOM 420 O ASN A 30 8.201 -2.944 1.506 1.00 0.00 O ATOM 421 CB ASN A 30 5.603 -1.122 2.220 1.00 0.00 C ATOM 422 CG ASN A 30 6.705 -0.616 3.150 1.00 0.00 C ATOM 423 OD1 ASN A 30 7.210 0.489 2.969 1.00 0.00 O ATOM 424 ND2 ASN A 30 7.083 -1.420 4.146 1.00 0.00 N ATOM 0 H ASN A 30 4.214 -2.118 0.373 1.00 0.00 H new ATOM 0 HA ASN A 30 6.837 -1.048 0.485 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.960 -0.292 1.929 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.977 -1.840 2.751 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.816 -1.124 4.790 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.639 -2.331 4.263 1.00 0.00 H new ATOM 431 N SER A 31 6.309 -4.142 1.597 1.00 0.00 N ATOM 432 CA SER A 31 6.969 -5.390 1.954 1.00 0.00 C ATOM 433 C SER A 31 7.928 -5.786 0.833 1.00 0.00 C ATOM 434 O SER A 31 9.032 -6.243 1.108 1.00 0.00 O ATOM 435 CB SER A 31 5.939 -6.484 2.259 1.00 0.00 C ATOM 436 OG SER A 31 6.584 -7.625 2.784 1.00 0.00 O ATOM 0 H SER A 31 5.294 -4.213 1.529 1.00 0.00 H new ATOM 0 HA SER A 31 7.550 -5.255 2.866 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.203 -6.113 2.972 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.398 -6.748 1.350 1.00 0.00 H new ATOM 0 HG SER A 31 5.918 -8.317 2.977 1.00 0.00 H new ATOM 442 N ALA A 32 7.532 -5.554 -0.424 1.00 0.00 N ATOM 443 CA ALA A 32 8.407 -5.779 -1.567 1.00 0.00 C ATOM 444 C ALA A 32 9.499 -4.705 -1.638 1.00 0.00 C ATOM 445 O ALA A 32 10.578 -4.966 -2.160 1.00 0.00 O ATOM 446 CB ALA A 32 7.605 -5.890 -2.854 1.00 0.00 C ATOM 0 H ALA A 32 6.604 -5.209 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 32 8.915 -6.734 -1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.282 -6.058 -3.691 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.908 -6.725 -2.778 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.049 -4.967 -3.017 1.00 0.00 H new ATOM 452 N THR A 33 9.250 -3.502 -1.108 1.00 0.00 N ATOM 453 CA THR A 33 10.280 -2.470 -1.020 1.00 0.00 C ATOM 454 C THR A 33 11.337 -2.925 -0.019 1.00 0.00 C ATOM 455 O THR A 33 12.505 -2.599 -0.178 1.00 0.00 O ATOM 456 CB THR A 33 9.686 -1.096 -0.651 1.00 0.00 C ATOM 457 OG1 THR A 33 10.066 -0.150 -1.629 1.00 0.00 O ATOM 458 CG2 THR A 33 10.080 -0.541 0.732 1.00 0.00 C ATOM 0 H THR A 33 8.343 -3.223 -0.735 1.00 0.00 H new ATOM 0 HA THR A 33 10.745 -2.337 -1.997 1.00 0.00 H new ATOM 0 HB THR A 33 8.609 -1.260 -0.610 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.690 0.726 -1.401 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.605 0.428 0.884 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.751 -1.232 1.508 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.163 -0.427 0.783 1.00 0.00 H new ATOM 466 N ILE A 34 10.946 -3.690 1.006 1.00 0.00 N ATOM 467 CA ILE A 34 11.917 -4.255 1.928 1.00 0.00 C ATOM 468 C ILE A 34 12.803 -5.243 1.161 1.00 0.00 C ATOM 469 O ILE A 34 13.975 -5.352 1.491 1.00 0.00 O ATOM 470 CB ILE A 34 11.267 -4.863 3.188 1.00 0.00 C ATOM 471 CG1 ILE A 34 10.497 -3.824 4.026 1.00 0.00 C ATOM 472 CG2 ILE A 34 12.337 -5.527 4.068 1.00 0.00 C ATOM 473 CD1 ILE A 34 11.364 -2.732 4.665 1.00 0.00 C ATOM 0 H ILE A 34 9.975 -3.926 1.210 1.00 0.00 H new ATOM 0 HA ILE A 34 12.546 -3.455 2.319 1.00 0.00 H new ATOM 0 HB ILE A 34 10.547 -5.604 2.839 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.751 -3.348 3.390 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.956 -4.346 4.816 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.866 -5.953 4.954 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.832 -6.318 3.505 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.073 -4.782 4.370 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.731 -2.051 5.233 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.094 -3.191 5.332 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.885 -2.178 3.884 1.00 0.00 H new ATOM 485 N MET A 35 12.285 -5.902 0.112 1.00 0.00 N ATOM 486 CA MET A 35 13.049 -6.803 -0.749 1.00 0.00 C ATOM 487 C MET A 35 13.984 -6.020 -1.666 1.00 0.00 C ATOM 488 O MET A 35 15.131 -6.421 -1.836 1.00 0.00 O ATOM 489 CB MET A 35 12.129 -7.679 -1.592 1.00 0.00 C ATOM 490 CG MET A 35 11.089 -8.377 -0.725 1.00 0.00 C ATOM 491 SD MET A 35 11.685 -9.527 0.547 1.00 0.00 S ATOM 492 CE MET A 35 12.537 -10.751 -0.481 1.00 0.00 C ATOM 0 H MET A 35 11.306 -5.818 -0.162 1.00 0.00 H new ATOM 0 HA MET A 35 13.642 -7.444 -0.097 1.00 0.00 H new ATOM 0 HB2 MET A 35 11.629 -7.068 -2.344 1.00 0.00 H new ATOM 0 HB3 MET A 35 12.720 -8.423 -2.127 1.00 0.00 H new ATOM 0 HG2 MET A 35 10.494 -7.609 -0.231 1.00 0.00 H new ATOM 0 HG3 MET A 35 10.416 -8.926 -1.384 1.00 0.00 H new ATOM 0 HE1 MET A 35 12.837 -11.599 0.135 1.00 0.00 H new ATOM 0 HE2 MET A 35 11.867 -11.094 -1.269 1.00 0.00 H new ATOM 0 HE3 MET A 35 13.421 -10.298 -0.929 1.00 0.00 H new ATOM 502 N MET A 36 13.509 -4.919 -2.269 1.00 0.00 N ATOM 503 CA MET A 36 14.329 -4.125 -3.178 1.00 0.00 C ATOM 504 C MET A 36 15.483 -3.487 -2.394 1.00 0.00 C ATOM 505 O MET A 36 16.616 -3.421 -2.866 1.00 0.00 O ATOM 506 CB MET A 36 13.432 -3.146 -3.957 1.00 0.00 C ATOM 507 CG MET A 36 13.251 -1.763 -3.335 1.00 0.00 C ATOM 508 SD MET A 36 14.554 -0.557 -3.703 1.00 0.00 S ATOM 509 CE MET A 36 14.038 0.778 -2.595 1.00 0.00 C ATOM 0 H MET A 36 12.562 -4.564 -2.139 1.00 0.00 H new ATOM 0 HA MET A 36 14.805 -4.741 -3.940 1.00 0.00 H new ATOM 0 HB2 MET A 36 13.847 -3.021 -4.957 1.00 0.00 H new ATOM 0 HB3 MET A 36 12.449 -3.601 -4.075 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.298 -1.355 -3.673 1.00 0.00 H new ATOM 0 HG3 MET A 36 13.183 -1.878 -2.253 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.730 1.615 -2.686 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.034 1.107 -2.864 1.00 0.00 H new ATOM 0 HE3 MET A 36 14.038 0.418 -1.566 1.00 0.00 H new ATOM 519 N GLN A 37 15.173 -3.075 -1.161 1.00 0.00 N ATOM 520 CA GLN A 37 16.065 -2.549 -0.159 1.00 0.00 C ATOM 521 C GLN A 37 17.098 -3.633 0.185 1.00 0.00 C ATOM 522 O GLN A 37 18.285 -3.333 0.311 1.00 0.00 O ATOM 523 CB GLN A 37 15.157 -2.151 1.008 1.00 0.00 C ATOM 524 CG GLN A 37 15.893 -1.764 2.268 1.00 0.00 C ATOM 525 CD GLN A 37 14.923 -1.524 3.420 1.00 0.00 C ATOM 526 OE1 GLN A 37 14.838 -2.337 4.338 1.00 0.00 O ATOM 527 NE2 GLN A 37 14.178 -0.418 3.368 1.00 0.00 N ATOM 0 H GLN A 37 14.211 -3.109 -0.825 1.00 0.00 H new ATOM 0 HA GLN A 37 16.644 -1.680 -0.471 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.531 -1.315 0.696 1.00 0.00 H new ATOM 0 HB3 GLN A 37 14.489 -2.983 1.233 1.00 0.00 H new ATOM 0 HG2 GLN A 37 16.596 -2.552 2.539 1.00 0.00 H new ATOM 0 HG3 GLN A 37 16.479 -0.863 2.088 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.281 0.230 2.587 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.506 -0.221 4.109 1.00 0.00 H new ATOM 536 N ARG A 38 16.646 -4.892 0.304 1.00 0.00 N ATOM 537 CA ARG A 38 17.462 -6.075 0.507 1.00 0.00 C ATOM 538 C ARG A 38 18.115 -6.443 -0.834 1.00 0.00 C ATOM 539 O ARG A 38 17.774 -7.405 -1.519 1.00 0.00 O ATOM 540 CB ARG A 38 16.568 -7.187 1.060 1.00 0.00 C ATOM 541 CG ARG A 38 16.862 -7.526 2.527 1.00 0.00 C ATOM 542 CD ARG A 38 16.305 -6.426 3.438 1.00 0.00 C ATOM 543 NE ARG A 38 16.615 -6.671 4.850 1.00 0.00 N ATOM 544 CZ ARG A 38 16.067 -5.993 5.874 1.00 0.00 C ATOM 545 NH1 ARG A 38 15.245 -4.956 5.652 1.00 0.00 N ATOM 546 NH2 ARG A 38 16.347 -6.357 7.132 1.00 0.00 N ATOM 0 H ARG A 38 15.651 -5.111 0.257 1.00 0.00 H new ATOM 0 HA ARG A 38 18.261 -5.907 1.229 1.00 0.00 H new ATOM 0 HB2 ARG A 38 15.525 -6.886 0.966 1.00 0.00 H new ATOM 0 HB3 ARG A 38 16.697 -8.084 0.454 1.00 0.00 H new ATOM 0 HG2 ARG A 38 16.413 -8.485 2.785 1.00 0.00 H new ATOM 0 HG3 ARG A 38 17.937 -7.626 2.678 1.00 0.00 H new ATOM 0 HD2 ARG A 38 16.719 -5.463 3.138 1.00 0.00 H new ATOM 0 HD3 ARG A 38 15.224 -6.362 3.310 1.00 0.00 H new ATOM 0 HE ARG A 38 17.290 -7.403 5.070 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.028 -4.672 4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.837 -4.451 6.439 1.00 0.00 H new ATOM 0 HH21 ARG A 38 16.972 -7.144 7.308 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.935 -5.848 7.914 1.00 0.00 H new ATOM 560 N GLY A 39 19.085 -5.616 -1.192 1.00 0.00 N ATOM 561 CA GLY A 39 19.808 -5.638 -2.451 1.00 0.00 C ATOM 562 C GLY A 39 20.403 -4.258 -2.712 1.00 0.00 C ATOM 563 O GLY A 39 21.574 -4.154 -3.071 1.00 0.00 O ATOM 0 H GLY A 39 19.406 -4.870 -0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 39 20.599 -6.388 -2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 39 19.138 -5.918 -3.264 1.00 0.00 H new ATOM 567 N ASN A 40 19.593 -3.206 -2.510 1.00 0.00 N ATOM 568 CA ASN A 40 20.013 -1.814 -2.602 1.00 0.00 C ATOM 569 C ASN A 40 21.279 -1.582 -1.788 1.00 0.00 C ATOM 570 O ASN A 40 22.265 -1.101 -2.345 1.00 0.00 O ATOM 571 CB ASN A 40 18.883 -0.891 -2.134 1.00 0.00 C ATOM 572 CG ASN A 40 19.254 0.581 -2.288 1.00 0.00 C ATOM 573 OD1 ASN A 40 19.560 1.253 -1.306 1.00 0.00 O ATOM 574 ND2 ASN A 40 19.223 1.089 -3.521 1.00 0.00 N ATOM 0 H ASN A 40 18.606 -3.311 -2.273 1.00 0.00 H new ATOM 0 HA ASN A 40 20.237 -1.583 -3.643 1.00 0.00 H new ATOM 0 HB2 ASN A 40 17.981 -1.101 -2.709 1.00 0.00 H new ATOM 0 HB3 ASN A 40 18.652 -1.100 -1.090 1.00 0.00 H new ATOM 0 HD21 ASN A 40 19.459 2.069 -3.675 1.00 0.00 H new ATOM 0 HD22 ASN A 40 18.964 0.497 -4.310 1.00 0.00 H new ATOM 581 N PHE A 41 21.276 -1.943 -0.495 1.00 0.00 N ATOM 582 CA PHE A 41 22.497 -1.838 0.279 1.00 0.00 C ATOM 583 C PHE A 41 23.496 -2.910 -0.128 1.00 0.00 C ATOM 584 O PHE A 41 23.309 -4.104 0.099 1.00 0.00 O ATOM 585 CB PHE A 41 22.305 -1.805 1.787 1.00 0.00 C ATOM 586 CG PHE A 41 21.007 -2.347 2.355 1.00 0.00 C ATOM 587 CD1 PHE A 41 20.818 -3.738 2.472 1.00 0.00 C ATOM 588 CD2 PHE A 41 20.076 -1.467 2.938 1.00 0.00 C ATOM 589 CE1 PHE A 41 19.725 -4.244 3.196 1.00 0.00 C ATOM 590 CE2 PHE A 41 18.991 -1.973 3.673 1.00 0.00 C ATOM 591 CZ PHE A 41 18.822 -3.361 3.812 1.00 0.00 C ATOM 0 H PHE A 41 20.465 -2.297 0.012 1.00 0.00 H new ATOM 0 HA PHE A 41 22.902 -0.857 0.032 1.00 0.00 H new ATOM 0 HB2 PHE A 41 23.125 -2.362 2.240 1.00 0.00 H new ATOM 0 HB3 PHE A 41 22.405 -0.770 2.113 1.00 0.00 H new ATOM 0 HD1 PHE A 41 21.515 -4.417 2.004 1.00 0.00 H new ATOM 0 HD2 PHE A 41 20.196 -0.400 2.820 1.00 0.00 H new ATOM 0 HE1 PHE A 41 19.579 -5.311 3.279 1.00 0.00 H new ATOM 0 HE2 PHE A 41 18.286 -1.295 4.131 1.00 0.00 H new ATOM 0 HZ PHE A 41 17.998 -3.749 4.392 1.00 0.00 H new ATOM 601 N ARG A 42 24.576 -2.409 -0.713 1.00 0.00 N ATOM 602 CA ARG A 42 25.667 -3.128 -1.314 1.00 0.00 C ATOM 603 C ARG A 42 26.895 -2.221 -1.237 1.00 0.00 C ATOM 604 O ARG A 42 27.872 -2.537 -0.562 1.00 0.00 O ATOM 605 CB ARG A 42 25.233 -3.405 -2.757 1.00 0.00 C ATOM 606 CG ARG A 42 25.479 -4.855 -3.170 1.00 0.00 C ATOM 607 CD ARG A 42 26.975 -5.175 -3.238 1.00 0.00 C ATOM 608 NE ARG A 42 27.195 -6.559 -3.678 1.00 0.00 N ATOM 609 CZ ARG A 42 28.400 -7.143 -3.793 1.00 0.00 C ATOM 610 NH1 ARG A 42 29.520 -6.465 -3.503 1.00 0.00 N ATOM 611 NH2 ARG A 42 28.482 -8.416 -4.202 1.00 0.00 N ATOM 0 H ARG A 42 24.713 -1.400 -0.779 1.00 0.00 H new ATOM 0 HA ARG A 42 25.913 -4.070 -0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 42 24.173 -3.174 -2.866 1.00 0.00 H new ATOM 0 HB3 ARG A 42 25.775 -2.741 -3.431 1.00 0.00 H new ATOM 0 HG2 ARG A 42 24.995 -5.524 -2.458 1.00 0.00 H new ATOM 0 HG3 ARG A 42 25.022 -5.040 -4.142 1.00 0.00 H new ATOM 0 HD2 ARG A 42 27.467 -4.488 -3.926 1.00 0.00 H new ATOM 0 HD3 ARG A 42 27.428 -5.024 -2.258 1.00 0.00 H new ATOM 0 HE ARG A 42 26.374 -7.117 -3.913 1.00 0.00 H new ATOM 0 HH11 ARG A 42 29.463 -5.495 -3.191 1.00 0.00 H new ATOM 0 HH12 ARG A 42 30.429 -6.919 -3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 42 27.633 -8.936 -4.424 1.00 0.00 H new ATOM 0 HH22 ARG A 42 29.393 -8.865 -4.291 1.00 0.00 H new ATOM 625 N ASN A 43 26.792 -1.073 -1.915 1.00 0.00 N ATOM 626 CA ASN A 43 27.763 0.003 -1.981 1.00 0.00 C ATOM 627 C ASN A 43 27.236 1.271 -1.296 1.00 0.00 C ATOM 628 O ASN A 43 27.999 2.216 -1.107 1.00 0.00 O ATOM 629 CB ASN A 43 28.007 0.273 -3.470 1.00 0.00 C ATOM 630 CG ASN A 43 29.261 1.101 -3.757 1.00 0.00 C ATOM 631 OD1 ASN A 43 30.151 1.229 -2.920 1.00 0.00 O ATOM 632 ND2 ASN A 43 29.341 1.664 -4.965 1.00 0.00 N ATOM 0 H ASN A 43 25.962 -0.865 -2.471 1.00 0.00 H new ATOM 0 HA ASN A 43 28.681 -0.278 -1.465 1.00 0.00 H new ATOM 0 HB2 ASN A 43 28.086 -0.680 -3.993 1.00 0.00 H new ATOM 0 HB3 ASN A 43 27.141 0.791 -3.881 1.00 0.00 H new ATOM 0 HD21 ASN A 43 30.159 2.220 -5.215 1.00 0.00 H new ATOM 0 HD22 ASN A 43 28.584 1.538 -5.637 1.00 0.00 H new ATOM 639 N GLN A 44 25.937 1.309 -0.953 1.00 0.00 N ATOM 640 CA GLN A 44 25.253 2.454 -0.403 1.00 0.00 C ATOM 641 C GLN A 44 25.928 3.086 0.807 1.00 0.00 C ATOM 642 O GLN A 44 26.723 2.462 1.508 1.00 0.00 O ATOM 643 CB GLN A 44 23.834 2.050 -0.044 1.00 0.00 C ATOM 644 CG GLN A 44 23.052 1.758 -1.323 1.00 0.00 C ATOM 645 CD GLN A 44 22.567 3.004 -2.063 1.00 0.00 C ATOM 646 OE1 GLN A 44 22.765 4.131 -1.614 1.00 0.00 O ATOM 647 NE2 GLN A 44 21.931 2.801 -3.218 1.00 0.00 N ATOM 0 H GLN A 44 25.324 0.501 -1.063 1.00 0.00 H new ATOM 0 HA GLN A 44 25.273 3.222 -1.177 1.00 0.00 H new ATOM 0 HB2 GLN A 44 23.846 1.169 0.597 1.00 0.00 H new ATOM 0 HB3 GLN A 44 23.348 2.847 0.519 1.00 0.00 H new ATOM 0 HG2 GLN A 44 23.681 1.173 -1.994 1.00 0.00 H new ATOM 0 HG3 GLN A 44 22.190 1.139 -1.074 1.00 0.00 H new ATOM 0 HE21 GLN A 44 21.785 1.851 -3.560 1.00 0.00 H new ATOM 0 HE22 GLN A 44 21.591 3.596 -3.760 1.00 0.00 H new ATOM 656 N ARG A 45 25.549 4.346 1.031 1.00 0.00 N ATOM 657 CA ARG A 45 26.106 5.229 2.045 1.00 0.00 C ATOM 658 C ARG A 45 27.632 5.223 1.918 1.00 0.00 C ATOM 659 O ARG A 45 28.353 4.756 2.798 1.00 0.00 O ATOM 660 CB ARG A 45 25.571 4.869 3.445 1.00 0.00 C ATOM 661 CG ARG A 45 25.434 6.102 4.354 1.00 0.00 C ATOM 662 CD ARG A 45 26.770 6.683 4.833 1.00 0.00 C ATOM 663 NE ARG A 45 26.587 8.033 5.382 1.00 0.00 N ATOM 664 CZ ARG A 45 27.465 8.698 6.151 1.00 0.00 C ATOM 665 NH1 ARG A 45 28.543 8.083 6.658 1.00 0.00 N ATOM 666 NH2 ARG A 45 27.268 10.000 6.399 1.00 0.00 N ATOM 0 H ARG A 45 24.813 4.793 0.484 1.00 0.00 H new ATOM 0 HA ARG A 45 25.781 6.258 1.888 1.00 0.00 H new ATOM 0 HB2 ARG A 45 24.600 4.384 3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 45 26.241 4.148 3.913 1.00 0.00 H new ATOM 0 HG2 ARG A 45 24.886 6.876 3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 45 24.835 5.833 5.224 1.00 0.00 H new ATOM 0 HD2 ARG A 45 27.203 6.032 5.593 1.00 0.00 H new ATOM 0 HD3 ARG A 45 27.475 6.716 4.003 1.00 0.00 H new ATOM 0 HE ARG A 45 25.713 8.509 5.159 1.00 0.00 H new ATOM 0 HH11 ARG A 45 28.706 7.095 6.462 1.00 0.00 H new ATOM 0 HH12 ARG A 45 29.200 8.603 7.240 1.00 0.00 H new ATOM 0 HH21 ARG A 45 26.457 10.477 6.005 1.00 0.00 H new ATOM 0 HH22 ARG A 45 27.929 10.514 6.982 1.00 0.00 H new ATOM 680 N LYS A 46 28.112 5.760 0.792 1.00 0.00 N ATOM 681 CA LYS A 46 29.511 5.832 0.413 1.00 0.00 C ATOM 682 C LYS A 46 30.078 7.154 0.928 1.00 0.00 C ATOM 683 O LYS A 46 30.665 7.943 0.192 1.00 0.00 O ATOM 684 CB LYS A 46 29.597 5.673 -1.110 1.00 0.00 C ATOM 685 CG LYS A 46 31.020 5.338 -1.575 1.00 0.00 C ATOM 686 CD LYS A 46 31.076 5.004 -3.072 1.00 0.00 C ATOM 687 CE LYS A 46 30.739 6.215 -3.949 1.00 0.00 C ATOM 688 NZ LYS A 46 30.931 5.915 -5.379 1.00 0.00 N ATOM 0 H LYS A 46 27.498 6.175 0.091 1.00 0.00 H new ATOM 0 HA LYS A 46 30.111 5.036 0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 46 28.916 4.885 -1.431 1.00 0.00 H new ATOM 0 HB3 LYS A 46 29.267 6.594 -1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 46 31.677 6.183 -1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 46 31.398 4.492 -1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 46 32.072 4.641 -3.324 1.00 0.00 H new ATOM 0 HD3 LYS A 46 30.378 4.195 -3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 46 29.706 6.516 -3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 46 31.369 7.058 -3.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 30.694 6.755 -5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 31.923 5.652 -5.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 30.311 5.126 -5.655 1.00 0.00 H new ATOM 702 N ILE A 47 29.851 7.365 2.226 1.00 0.00 N ATOM 703 CA ILE A 47 30.199 8.549 2.998 1.00 0.00 C ATOM 704 C ILE A 47 29.342 9.720 2.509 1.00 0.00 C ATOM 705 O ILE A 47 29.833 10.648 1.869 1.00 0.00 O ATOM 706 CB ILE A 47 31.721 8.829 2.992 1.00 0.00 C ATOM 707 CG1 ILE A 47 32.514 7.550 3.328 1.00 0.00 C ATOM 708 CG2 ILE A 47 32.044 9.928 4.020 1.00 0.00 C ATOM 709 CD1 ILE A 47 34.030 7.767 3.354 1.00 0.00 C ATOM 0 H ILE A 47 29.387 6.662 2.801 1.00 0.00 H new ATOM 0 HA ILE A 47 29.971 8.386 4.051 1.00 0.00 H new ATOM 0 HB ILE A 47 32.012 9.161 1.995 1.00 0.00 H new ATOM 0 HG12 ILE A 47 32.191 7.175 4.299 1.00 0.00 H new ATOM 0 HG13 ILE A 47 32.277 6.780 2.594 1.00 0.00 H new ATOM 0 HG21 ILE A 47 33.116 10.126 4.016 1.00 0.00 H new ATOM 0 HG22 ILE A 47 31.506 10.839 3.759 1.00 0.00 H new ATOM 0 HG23 ILE A 47 31.739 9.598 5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 47 34.528 6.828 3.596 1.00 0.00 H new ATOM 0 HD12 ILE A 47 34.365 8.113 2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 47 34.278 8.514 4.108 1.00 0.00 H new ATOM 721 N VAL A 48 28.043 9.653 2.820 1.00 0.00 N ATOM 722 CA VAL A 48 27.059 10.676 2.511 1.00 0.00 C ATOM 723 C VAL A 48 25.914 10.548 3.519 1.00 0.00 C ATOM 724 O VAL A 48 25.193 9.529 3.460 1.00 0.00 O ATOM 725 CB VAL A 48 26.625 10.591 1.031 1.00 0.00 C ATOM 726 CG1 VAL A 48 26.167 9.197 0.575 1.00 0.00 C ATOM 727 CG2 VAL A 48 25.536 11.625 0.720 1.00 0.00 C ATOM 728 OXT VAL A 48 25.825 11.432 4.399 1.00 0.00 O ATOM 0 H VAL A 48 27.642 8.854 3.311 1.00 0.00 H new ATOM 0 HA VAL A 48 27.477 11.677 2.614 1.00 0.00 H new ATOM 0 HB VAL A 48 27.528 10.812 0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 48 25.882 9.234 -0.476 1.00 0.00 H new ATOM 0 HG12 VAL A 48 26.982 8.485 0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 48 25.312 8.882 1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 48 25.247 11.545 -0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 48 24.667 11.439 1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 48 25.919 12.627 0.916 1.00 0.00 H new TER 738 VAL A 48