USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 HIS : no HD1:sc= -0.094 K(o=-0.094,f=-0.61) USER MOD Single : A 1 HIS N :NH3+ -162:sc= 0.00103 (180deg=-0.274) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0304 X(o=-0.03,f=-0.14!) USER MOD Single : A 10 TYR OH : rot 30:sc= -0.115 USER MOD Single : A 11 THR OG1 : rot 69:sc= 0.592 USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= -0.0144 (180deg=-0.186) USER MOD Single : A 16 GLN : amide:sc= -0.0445 X(o=-0.045,f=-0.045) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -107:sc= -1.4! (180deg=-2.97!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.76! K(o=-1.8!,f=-0.52) USER MOD Single : A 25 SER OG : rot 88:sc= 0.289 USER MOD Single : A 28 ASN : amide:sc= -1.01 K(o=-1,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.932 -3.275 -6.891 1.00 0.00 N ATOM 2 CA HIS A 1 -16.810 -2.411 -6.110 1.00 0.00 C ATOM 3 C HIS A 1 -16.074 -1.150 -5.664 1.00 0.00 C ATOM 4 O HIS A 1 -15.037 -1.226 -5.005 1.00 0.00 O ATOM 5 CB HIS A 1 -17.346 -3.161 -4.890 1.00 0.00 C ATOM 6 CG HIS A 1 -17.815 -4.549 -5.199 1.00 0.00 C ATOM 7 ND1 HIS A 1 -18.588 -4.855 -6.299 1.00 0.00 N ATOM 8 CD2 HIS A 1 -17.615 -5.717 -4.545 1.00 0.00 C ATOM 9 CE1 HIS A 1 -18.844 -6.150 -6.308 1.00 0.00 C ATOM 10 NE2 HIS A 1 -18.265 -6.697 -5.254 1.00 0.00 N ATOM 0 H1 HIS A 1 -16.505 -3.954 -7.432 1.00 0.00 H new ATOM 0 H2 HIS A 1 -15.369 -2.696 -7.547 1.00 0.00 H new ATOM 0 H3 HIS A 1 -15.295 -3.792 -6.252 1.00 0.00 H new ATOM 0 HA HIS A 1 -17.647 -2.118 -6.743 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -16.564 -3.211 -4.132 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.172 -2.595 -4.459 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -17.049 -5.853 -3.635 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -19.428 -6.673 -7.051 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -18.296 -7.686 -5.007 1.00 0.00 H new ATOM 19 N SER A 2 -16.617 0.006 -6.028 1.00 0.00 N ATOM 20 CA SER A 2 -16.010 1.283 -5.670 1.00 0.00 C ATOM 21 C SER A 2 -16.685 1.879 -4.439 1.00 0.00 C ATOM 22 O SER A 2 -17.807 2.380 -4.514 1.00 0.00 O ATOM 23 CB SER A 2 -16.103 2.263 -6.841 1.00 0.00 C ATOM 24 OG SER A 2 -15.111 3.270 -6.743 1.00 0.00 O ATOM 0 H SER A 2 -17.477 0.085 -6.571 1.00 0.00 H new ATOM 0 HA SER A 2 -14.960 1.105 -5.437 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.986 1.724 -7.781 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.091 2.722 -6.857 1.00 0.00 H new ATOM 0 HG SER A 2 -15.190 3.883 -7.504 1.00 0.00 H new ATOM 30 N ASP A 3 -15.993 1.821 -3.306 1.00 0.00 N ATOM 31 CA ASP A 3 -16.524 2.356 -2.058 1.00 0.00 C ATOM 32 C ASP A 3 -15.450 3.124 -1.295 1.00 0.00 C ATOM 33 O ASP A 3 -14.260 2.838 -1.423 1.00 0.00 O ATOM 34 CB ASP A 3 -17.076 1.225 -1.187 1.00 0.00 C ATOM 35 CG ASP A 3 -18.184 1.692 -0.265 1.00 0.00 C ATOM 36 OD1 ASP A 3 -18.828 2.714 -0.582 1.00 0.00 O ATOM 37 OD2 ASP A 3 -18.408 1.037 0.774 1.00 0.00 O ATOM 0 H ASP A 3 -15.063 1.409 -3.227 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.333 3.044 -2.302 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.453 0.428 -1.828 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.267 0.801 -0.592 1.00 0.00 H new ATOM 42 N ALA A 4 -15.878 4.101 -0.502 1.00 0.00 N ATOM 43 CA ALA A 4 -14.953 4.909 0.282 1.00 0.00 C ATOM 44 C ALA A 4 -14.120 4.039 1.218 1.00 0.00 C ATOM 45 O ALA A 4 -12.898 4.169 1.279 1.00 0.00 O ATOM 46 CB ALA A 4 -15.713 5.963 1.074 1.00 0.00 C ATOM 0 H ALA A 4 -16.860 4.352 -0.386 1.00 0.00 H new ATOM 0 HA ALA A 4 -14.273 5.409 -0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -15.009 6.559 1.655 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -16.258 6.611 0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -16.417 5.474 1.748 1.00 0.00 H new ATOM 52 N VAL A 5 -14.791 3.153 1.947 1.00 0.00 N ATOM 53 CA VAL A 5 -14.112 2.261 2.879 1.00 0.00 C ATOM 54 C VAL A 5 -13.243 1.250 2.140 1.00 0.00 C ATOM 55 O VAL A 5 -12.129 0.944 2.566 1.00 0.00 O ATOM 56 CB VAL A 5 -15.120 1.503 3.765 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.989 0.585 2.919 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.393 0.717 4.845 1.00 0.00 C ATOM 0 H VAL A 5 -15.803 3.034 1.910 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.480 2.886 3.510 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.769 2.231 4.252 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.695 0.058 3.561 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.538 1.177 2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.358 -0.139 2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.120 0.188 5.461 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.719 -0.003 4.380 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.818 1.402 5.469 1.00 0.00 H new ATOM 68 N PHE A 6 -13.758 0.736 1.028 1.00 0.00 N ATOM 69 CA PHE A 6 -13.028 -0.241 0.228 1.00 0.00 C ATOM 70 C PHE A 6 -11.710 0.342 -0.273 1.00 0.00 C ATOM 71 O PHE A 6 -10.641 -0.229 -0.053 1.00 0.00 O ATOM 72 CB PHE A 6 -13.880 -0.698 -0.958 1.00 0.00 C ATOM 73 CG PHE A 6 -14.819 -1.822 -0.624 1.00 0.00 C ATOM 74 CD1 PHE A 6 -15.845 -1.637 0.289 1.00 0.00 C ATOM 75 CD2 PHE A 6 -14.675 -3.064 -1.221 1.00 0.00 C ATOM 76 CE1 PHE A 6 -16.711 -2.669 0.599 1.00 0.00 C ATOM 77 CE2 PHE A 6 -15.538 -4.099 -0.916 1.00 0.00 C ATOM 78 CZ PHE A 6 -16.556 -3.902 -0.004 1.00 0.00 C ATOM 0 H PHE A 6 -14.678 0.980 0.660 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.807 -1.100 0.861 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.457 0.149 -1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.222 -1.013 -1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -15.970 -0.675 0.764 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -13.879 -3.225 -1.933 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -17.507 -2.511 1.311 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.416 -5.062 -1.391 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.230 -4.711 0.237 1.00 0.00 H new ATOM 88 N THR A 7 -11.793 1.484 -0.949 1.00 0.00 N ATOM 89 CA THR A 7 -10.609 2.144 -1.484 1.00 0.00 C ATOM 90 C THR A 7 -9.722 2.674 -0.363 1.00 0.00 C ATOM 91 O THR A 7 -8.496 2.615 -0.448 1.00 0.00 O ATOM 92 CB THR A 7 -10.988 3.309 -2.417 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.822 3.801 -3.085 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.645 4.437 -1.635 1.00 0.00 C ATOM 0 H THR A 7 -12.669 1.971 -1.139 1.00 0.00 H new ATOM 0 HA THR A 7 -10.061 1.395 -2.055 1.00 0.00 H new ATOM 0 HB THR A 7 -11.699 2.938 -3.155 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.072 4.541 -3.677 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.904 5.249 -2.315 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.549 4.066 -1.152 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.953 4.805 -0.877 1.00 0.00 H new ATOM 102 N ASP A 8 -10.350 3.190 0.688 1.00 0.00 N ATOM 103 CA ASP A 8 -9.617 3.730 1.828 1.00 0.00 C ATOM 104 C ASP A 8 -8.666 2.686 2.405 1.00 0.00 C ATOM 105 O ASP A 8 -7.524 2.993 2.745 1.00 0.00 O ATOM 106 CB ASP A 8 -10.590 4.204 2.908 1.00 0.00 C ATOM 107 CG ASP A 8 -10.982 5.658 2.735 1.00 0.00 C ATOM 108 OD1 ASP A 8 -11.234 6.073 1.584 1.00 0.00 O ATOM 109 OD2 ASP A 8 -11.039 6.382 3.751 1.00 0.00 O ATOM 0 H ASP A 8 -11.365 3.246 0.774 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.029 4.580 1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.486 3.584 2.884 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.134 4.068 3.889 1.00 0.00 H new ATOM 114 N ASN A 9 -9.145 1.451 2.513 1.00 0.00 N ATOM 115 CA ASN A 9 -8.338 0.362 3.051 1.00 0.00 C ATOM 116 C ASN A 9 -7.226 -0.021 2.080 1.00 0.00 C ATOM 117 O ASN A 9 -6.114 -0.353 2.493 1.00 0.00 O ATOM 118 CB ASN A 9 -9.217 -0.856 3.344 1.00 0.00 C ATOM 119 CG ASN A 9 -8.593 -1.787 4.366 1.00 0.00 C ATOM 120 OD1 ASN A 9 -7.370 -1.864 4.486 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.433 -2.499 5.107 1.00 0.00 N ATOM 0 H ASN A 9 -10.088 1.179 2.235 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.883 0.705 3.980 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.188 -0.521 3.707 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.395 -1.404 2.418 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.072 -3.143 5.811 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.439 -2.402 4.972 1.00 0.00 H new ATOM 128 N TYR A 10 -7.532 0.027 0.789 1.00 0.00 N ATOM 129 CA TYR A 10 -6.560 -0.316 -0.241 1.00 0.00 C ATOM 130 C TYR A 10 -5.388 0.660 -0.232 1.00 0.00 C ATOM 131 O TYR A 10 -4.248 0.285 -0.507 1.00 0.00 O ATOM 132 CB TYR A 10 -7.224 -0.320 -1.619 1.00 0.00 C ATOM 133 CG TYR A 10 -8.412 -1.250 -1.716 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.486 -2.397 -0.935 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.459 -0.983 -2.589 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.570 -3.250 -1.021 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.547 -1.830 -2.681 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.597 -2.962 -1.895 1.00 0.00 C ATOM 139 OH TYR A 10 -11.678 -3.809 -1.984 1.00 0.00 O ATOM 0 H TYR A 10 -8.447 0.301 0.431 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.179 -1.314 -0.026 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.546 0.693 -1.861 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.486 -0.608 -2.368 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.683 -2.626 -0.250 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.422 -0.098 -3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.613 -4.137 -0.407 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.353 -1.607 -3.364 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.823 -4.247 -1.119 1.00 0.00 H new ATOM 149 N THR A 11 -5.677 1.918 0.088 1.00 0.00 N ATOM 150 CA THR A 11 -4.649 2.951 0.134 1.00 0.00 C ATOM 151 C THR A 11 -3.651 2.684 1.254 1.00 0.00 C ATOM 152 O THR A 11 -2.442 2.825 1.069 1.00 0.00 O ATOM 153 CB THR A 11 -5.265 4.348 0.333 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.323 4.556 -0.611 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.211 5.433 0.168 1.00 0.00 C ATOM 0 H THR A 11 -6.615 2.246 0.319 1.00 0.00 H new ATOM 0 HA THR A 11 -4.131 2.924 -0.825 1.00 0.00 H new ATOM 0 HB THR A 11 -5.665 4.403 1.345 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.077 3.970 -0.391 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.670 6.411 0.313 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.422 5.289 0.906 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.785 5.377 -0.834 1.00 0.00 H new ATOM 163 N ARG A 12 -4.164 2.296 2.418 1.00 0.00 N ATOM 164 CA ARG A 12 -3.317 2.010 3.569 1.00 0.00 C ATOM 165 C ARG A 12 -2.568 0.694 3.379 1.00 0.00 C ATOM 166 O ARG A 12 -1.371 0.603 3.654 1.00 0.00 O ATOM 167 CB ARG A 12 -4.157 1.950 4.846 1.00 0.00 C ATOM 168 CG ARG A 12 -5.323 0.978 4.763 1.00 0.00 C ATOM 169 CD ARG A 12 -6.119 0.951 6.059 1.00 0.00 C ATOM 170 NE ARG A 12 -5.620 -0.061 6.986 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.910 -0.076 8.282 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.692 0.861 8.801 1.00 0.00 N ATOM 173 NH2 ARG A 12 -5.418 -1.030 9.062 1.00 0.00 N ATOM 0 H ARG A 12 -5.162 2.173 2.588 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.587 2.815 3.660 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.516 1.664 5.680 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.540 2.946 5.066 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.977 1.262 3.939 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.950 -0.022 4.543 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.073 1.931 6.533 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.168 0.753 5.836 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.016 -0.796 6.618 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.072 1.596 8.204 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.913 0.847 9.797 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.817 -1.753 8.666 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.641 -1.041 10.057 1.00 0.00 H new ATOM 187 N LEU A 13 -3.280 -0.324 2.908 1.00 0.00 N ATOM 188 CA LEU A 13 -2.684 -1.635 2.681 1.00 0.00 C ATOM 189 C LEU A 13 -1.552 -1.550 1.662 1.00 0.00 C ATOM 190 O LEU A 13 -0.514 -2.194 1.817 1.00 0.00 O ATOM 191 CB LEU A 13 -3.747 -2.624 2.199 1.00 0.00 C ATOM 192 CG LEU A 13 -3.255 -4.038 1.885 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.267 -4.898 3.139 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.109 -4.670 0.795 1.00 0.00 C ATOM 0 H LEU A 13 -4.272 -0.266 2.676 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.271 -1.987 3.626 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.524 -2.692 2.961 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.214 -2.216 1.303 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.229 -3.973 1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.914 -5.900 2.896 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.613 -4.455 3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.283 -4.956 3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.745 -5.676 0.584 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.145 -4.722 1.129 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.049 -4.066 -0.110 1.00 0.00 H new ATOM 206 N ARG A 14 -1.760 -0.751 0.621 1.00 0.00 N ATOM 207 CA ARG A 14 -0.757 -0.581 -0.424 1.00 0.00 C ATOM 208 C ARG A 14 0.549 -0.046 0.158 1.00 0.00 C ATOM 209 O ARG A 14 1.636 -0.423 -0.278 1.00 0.00 O ATOM 210 CB ARG A 14 -1.272 0.370 -1.505 1.00 0.00 C ATOM 211 CG ARG A 14 -0.596 0.183 -2.854 1.00 0.00 C ATOM 212 CD ARG A 14 -0.537 1.487 -3.633 1.00 0.00 C ATOM 213 NE ARG A 14 0.558 2.343 -3.185 1.00 0.00 N ATOM 214 CZ ARG A 14 0.697 3.612 -3.555 1.00 0.00 C ATOM 215 NH1 ARG A 14 -0.185 4.167 -4.375 1.00 0.00 N ATOM 216 NH2 ARG A 14 1.720 4.327 -3.105 1.00 0.00 N ATOM 0 H ARG A 14 -2.614 -0.211 0.478 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.564 -1.557 -0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.346 0.225 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.124 1.398 -1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.414 -0.200 -2.706 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.138 -0.564 -3.434 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.417 1.270 -4.694 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.482 2.019 -3.522 1.00 0.00 H new ATOM 0 HE ARG A 14 1.254 1.946 -2.554 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.972 3.620 -4.723 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.076 5.141 -4.657 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.401 3.903 -2.475 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.826 5.301 -3.389 1.00 0.00 H new ATOM 230 N LYS A 15 0.433 0.836 1.146 1.00 0.00 N ATOM 231 CA LYS A 15 1.602 1.422 1.789 1.00 0.00 C ATOM 232 C LYS A 15 2.504 0.339 2.372 1.00 0.00 C ATOM 233 O LYS A 15 3.722 0.377 2.203 1.00 0.00 O ATOM 234 CB LYS A 15 1.170 2.390 2.894 1.00 0.00 C ATOM 235 CG LYS A 15 2.290 2.756 3.853 1.00 0.00 C ATOM 236 CD LYS A 15 3.463 3.389 3.124 1.00 0.00 C ATOM 237 CE LYS A 15 3.104 4.760 2.573 1.00 0.00 C ATOM 238 NZ LYS A 15 2.869 5.751 3.661 1.00 0.00 N ATOM 0 H LYS A 15 -0.460 1.160 1.518 1.00 0.00 H new ATOM 0 HA LYS A 15 2.165 1.970 1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.782 3.300 2.437 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.351 1.943 3.458 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.913 3.447 4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.626 1.863 4.379 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.309 3.480 3.805 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.779 2.739 2.308 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.908 5.114 1.927 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.210 4.680 1.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.879 6.712 3.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.945 5.569 4.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.618 5.665 4.377 1.00 0.00 H new ATOM 252 N GLN A 16 1.897 -0.626 3.056 1.00 0.00 N ATOM 253 CA GLN A 16 2.646 -1.720 3.661 1.00 0.00 C ATOM 254 C GLN A 16 3.420 -2.501 2.604 1.00 0.00 C ATOM 255 O GLN A 16 4.600 -2.801 2.780 1.00 0.00 O ATOM 256 CB GLN A 16 1.702 -2.657 4.416 1.00 0.00 C ATOM 257 CG GLN A 16 1.428 -2.223 5.847 1.00 0.00 C ATOM 258 CD GLN A 16 2.618 -2.443 6.760 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.946 -3.577 7.110 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.272 -1.356 7.153 1.00 0.00 N ATOM 0 H GLN A 16 0.889 -0.672 3.205 1.00 0.00 H new ATOM 0 HA GLN A 16 3.360 -1.292 4.364 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.757 -2.718 3.877 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.130 -3.660 4.425 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.157 -1.167 5.857 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.571 -2.776 6.233 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.966 -0.435 6.839 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.080 -1.442 7.769 1.00 0.00 H new ATOM 269 N MET A 17 2.746 -2.828 1.506 1.00 0.00 N ATOM 270 CA MET A 17 3.371 -3.573 0.420 1.00 0.00 C ATOM 271 C MET A 17 4.406 -2.717 -0.303 1.00 0.00 C ATOM 272 O MET A 17 5.439 -3.216 -0.745 1.00 0.00 O ATOM 273 CB MET A 17 2.311 -4.058 -0.571 1.00 0.00 C ATOM 274 CG MET A 17 1.231 -4.916 0.067 1.00 0.00 C ATOM 275 SD MET A 17 1.658 -6.668 0.089 1.00 0.00 S ATOM 276 CE MET A 17 0.554 -7.270 1.365 1.00 0.00 C ATOM 0 H MET A 17 1.768 -2.589 1.345 1.00 0.00 H new ATOM 0 HA MET A 17 3.878 -4.437 0.851 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.845 -3.194 -1.044 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.798 -4.629 -1.361 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.058 -4.575 1.088 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.296 -4.781 -0.477 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.700 -8.342 1.496 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.768 -6.758 2.303 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.478 -7.077 1.074 1.00 0.00 H new ATOM 286 N ALA A 18 4.119 -1.424 -0.419 1.00 0.00 N ATOM 287 CA ALA A 18 5.026 -0.498 -1.087 1.00 0.00 C ATOM 288 C ALA A 18 6.243 -0.199 -0.219 1.00 0.00 C ATOM 289 O ALA A 18 7.310 0.149 -0.726 1.00 0.00 O ATOM 290 CB ALA A 18 4.298 0.790 -1.441 1.00 0.00 C ATOM 0 H ALA A 18 3.267 -0.995 -0.059 1.00 0.00 H new ATOM 0 HA ALA A 18 5.375 -0.969 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.987 1.472 -1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.465 0.566 -2.107 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.920 1.256 -0.531 1.00 0.00 H new ATOM 296 N VAL A 19 6.076 -0.335 1.093 1.00 0.00 N ATOM 297 CA VAL A 19 7.162 -0.079 2.032 1.00 0.00 C ATOM 298 C VAL A 19 8.331 -1.028 1.792 1.00 0.00 C ATOM 299 O VAL A 19 9.481 -0.600 1.688 1.00 0.00 O ATOM 300 CB VAL A 19 6.688 -0.225 3.491 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.820 -0.731 4.372 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.147 1.099 4.010 1.00 0.00 C ATOM 0 H VAL A 19 5.200 -0.621 1.529 1.00 0.00 H new ATOM 0 HA VAL A 19 7.490 0.947 1.865 1.00 0.00 H new ATOM 0 HB VAL A 19 5.881 -0.957 3.522 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.467 -0.828 5.399 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.156 -1.703 4.011 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.650 -0.025 4.339 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.817 0.978 5.042 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.931 1.855 3.967 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.305 1.414 3.394 1.00 0.00 H new ATOM 312 N LYS A 20 8.030 -2.319 1.705 1.00 0.00 N ATOM 313 CA LYS A 20 9.055 -3.330 1.475 1.00 0.00 C ATOM 314 C LYS A 20 9.658 -3.186 0.082 1.00 0.00 C ATOM 315 O LYS A 20 10.859 -3.380 -0.109 1.00 0.00 O ATOM 316 CB LYS A 20 8.465 -4.732 1.645 1.00 0.00 C ATOM 317 CG LYS A 20 7.614 -5.180 0.469 1.00 0.00 C ATOM 318 CD LYS A 20 6.537 -6.161 0.902 1.00 0.00 C ATOM 319 CE LYS A 20 5.672 -5.584 2.012 1.00 0.00 C ATOM 320 NZ LYS A 20 6.153 -5.996 3.360 1.00 0.00 N ATOM 0 H LYS A 20 7.084 -2.690 1.790 1.00 0.00 H new ATOM 0 HA LYS A 20 9.846 -3.184 2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.278 -5.444 1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.859 -4.755 2.551 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.150 -4.311 0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.249 -5.645 -0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.911 -6.417 0.047 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.002 -7.086 1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.671 -4.496 1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.642 -5.913 1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.502 -6.701 3.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.104 -6.410 3.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.190 -5.165 3.984 1.00 0.00 H new ATOM 334 N LYS A 21 8.818 -2.845 -0.889 1.00 0.00 N ATOM 335 CA LYS A 21 9.268 -2.672 -2.265 1.00 0.00 C ATOM 336 C LYS A 21 10.247 -1.507 -2.375 1.00 0.00 C ATOM 337 O LYS A 21 11.248 -1.591 -3.088 1.00 0.00 O ATOM 338 CB LYS A 21 8.071 -2.434 -3.189 1.00 0.00 C ATOM 339 CG LYS A 21 7.207 -3.667 -3.394 1.00 0.00 C ATOM 340 CD LYS A 21 7.752 -4.552 -4.501 1.00 0.00 C ATOM 341 CE LYS A 21 7.399 -4.007 -5.876 1.00 0.00 C ATOM 342 NZ LYS A 21 8.038 -4.794 -6.967 1.00 0.00 N ATOM 0 H LYS A 21 7.821 -2.683 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 21 9.780 -3.585 -2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.456 -1.635 -2.775 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.433 -2.089 -4.158 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.156 -4.235 -2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.189 -3.363 -3.638 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.835 -4.629 -4.406 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.350 -5.559 -4.394 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.317 -4.021 -6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.715 -2.966 -5.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.772 -4.390 -7.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.072 -4.760 -6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.717 -5.782 -6.917 1.00 0.00 H new ATOM 356 N TYR A 22 9.953 -0.424 -1.665 1.00 0.00 N ATOM 357 CA TYR A 22 10.807 0.757 -1.684 1.00 0.00 C ATOM 358 C TYR A 22 12.106 0.502 -0.926 1.00 0.00 C ATOM 359 O TYR A 22 13.199 0.714 -1.454 1.00 0.00 O ATOM 360 CB TYR A 22 10.074 1.953 -1.073 1.00 0.00 C ATOM 361 CG TYR A 22 9.170 2.672 -2.049 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.234 1.974 -2.803 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.252 4.048 -2.218 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.406 2.626 -3.696 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.427 4.709 -3.108 1.00 0.00 C ATOM 366 CZ TYR A 22 7.506 3.993 -3.845 1.00 0.00 C ATOM 367 OH TYR A 22 6.684 4.648 -4.734 1.00 0.00 O ATOM 0 H TYR A 22 9.130 -0.340 -1.069 1.00 0.00 H new ATOM 0 HA TYR A 22 11.051 0.981 -2.723 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.480 1.610 -0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.808 2.658 -0.684 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.153 0.903 -2.689 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.973 4.611 -1.644 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.684 2.068 -4.274 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.503 5.780 -3.226 1.00 0.00 H new ATOM 0 HH TYR A 22 6.882 5.608 -4.717 1.00 0.00 H new ATOM 377 N LEU A 23 11.980 0.046 0.315 1.00 0.00 N ATOM 378 CA LEU A 23 13.143 -0.240 1.147 1.00 0.00 C ATOM 379 C LEU A 23 13.978 -1.367 0.548 1.00 0.00 C ATOM 380 O LEU A 23 15.205 -1.359 0.638 1.00 0.00 O ATOM 381 CB LEU A 23 12.702 -0.615 2.563 1.00 0.00 C ATOM 382 CG LEU A 23 12.170 -2.037 2.746 1.00 0.00 C ATOM 383 CD1 LEU A 23 13.314 -3.007 2.994 1.00 0.00 C ATOM 384 CD2 LEU A 23 11.167 -2.089 3.889 1.00 0.00 C ATOM 0 H LEU A 23 11.084 -0.134 0.767 1.00 0.00 H new ATOM 0 HA LEU A 23 13.757 0.659 1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.549 -0.476 3.235 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.928 0.085 2.878 1.00 0.00 H new ATOM 0 HG LEU A 23 11.661 -2.334 1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.916 -4.014 3.122 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.995 -2.991 2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.852 -2.712 3.895 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.799 -3.109 4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.651 -1.771 4.813 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.331 -1.424 3.670 1.00 0.00 H new ATOM 396 N ASN A 24 13.304 -2.333 -0.067 1.00 0.00 N ATOM 397 CA ASN A 24 13.985 -3.466 -0.684 1.00 0.00 C ATOM 398 C ASN A 24 14.834 -3.012 -1.867 1.00 0.00 C ATOM 399 O ASN A 24 15.983 -3.429 -2.016 1.00 0.00 O ATOM 400 CB ASN A 24 12.966 -4.511 -1.144 1.00 0.00 C ATOM 401 CG ASN A 24 13.601 -5.614 -1.969 1.00 0.00 C ATOM 402 OD1 ASN A 24 13.804 -6.727 -1.485 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.918 -5.308 -3.222 1.00 0.00 N ATOM 0 H ASN A 24 12.288 -2.354 -0.152 1.00 0.00 H new ATOM 0 HA ASN A 24 14.643 -3.913 0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.479 -4.948 -0.272 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.189 -4.023 -1.732 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.348 -6.009 -3.825 1.00 0.00 H new ATOM 0 HD22 ASN A 24 13.731 -4.372 -3.581 1.00 0.00 H new ATOM 410 N SER A 25 14.261 -2.156 -2.707 1.00 0.00 N ATOM 411 CA SER A 25 14.963 -1.647 -3.879 1.00 0.00 C ATOM 412 C SER A 25 16.111 -0.730 -3.468 1.00 0.00 C ATOM 413 O SER A 25 17.223 -0.840 -3.985 1.00 0.00 O ATOM 414 CB SER A 25 13.995 -0.894 -4.793 1.00 0.00 C ATOM 415 OG SER A 25 13.101 -1.787 -5.435 1.00 0.00 O ATOM 0 H SER A 25 13.311 -1.800 -2.597 1.00 0.00 H new ATOM 0 HA SER A 25 15.376 -2.497 -4.422 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.431 -0.166 -4.210 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.557 -0.336 -5.542 1.00 0.00 H new ATOM 0 HG SER A 25 12.313 -1.925 -4.868 1.00 0.00 H new ATOM 421 N ILE A 26 15.832 0.175 -2.536 1.00 0.00 N ATOM 422 CA ILE A 26 16.841 1.111 -2.056 1.00 0.00 C ATOM 423 C ILE A 26 18.040 0.374 -1.469 1.00 0.00 C ATOM 424 O ILE A 26 19.185 0.633 -1.842 1.00 0.00 O ATOM 425 CB ILE A 26 16.265 2.061 -0.989 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.161 2.931 -1.593 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.367 2.928 -0.400 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.289 3.607 -0.558 1.00 0.00 C ATOM 0 H ILE A 26 14.917 0.280 -2.099 1.00 0.00 H new ATOM 0 HA ILE A 26 17.163 1.696 -2.917 1.00 0.00 H new ATOM 0 HB ILE A 26 15.833 1.463 -0.187 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.616 3.693 -2.226 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.534 2.314 -2.237 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.943 3.594 0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.122 2.292 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.826 3.520 -1.191 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.529 4.207 -1.058 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.806 2.851 0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.904 4.251 0.071 1.00 0.00 H new ATOM 440 N LEU A 27 17.770 -0.547 -0.550 1.00 0.00 N ATOM 441 CA LEU A 27 18.826 -1.324 0.088 1.00 0.00 C ATOM 442 C LEU A 27 19.465 -2.292 -0.904 1.00 0.00 C ATOM 443 O LEU A 27 20.684 -2.456 -0.929 1.00 0.00 O ATOM 444 CB LEU A 27 18.267 -2.097 1.283 1.00 0.00 C ATOM 445 CG LEU A 27 17.663 -1.253 2.406 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.761 -2.102 3.287 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.761 -0.602 3.234 1.00 0.00 C ATOM 0 H LEU A 27 16.828 -0.774 -0.230 1.00 0.00 H new ATOM 0 HA LEU A 27 19.592 -0.631 0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.502 -2.784 0.920 1.00 0.00 H new ATOM 0 HB3 LEU A 27 19.068 -2.705 1.703 1.00 0.00 H new ATOM 0 HG LEU A 27 17.059 -0.465 1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.341 -1.484 4.080 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.953 -2.519 2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.341 -2.913 3.728 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.312 -0.005 4.028 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.392 -1.375 3.673 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.366 0.041 2.595 1.00 0.00 H new ATOM 459 N ASN A 28 18.632 -2.928 -1.722 1.00 0.00 N ATOM 460 CA ASN A 28 19.116 -3.878 -2.717 1.00 0.00 C ATOM 461 C ASN A 28 20.396 -3.371 -3.376 1.00 0.00 C ATOM 462 O ASN A 28 21.316 -4.143 -3.643 1.00 0.00 O ATOM 463 CB ASN A 28 18.044 -4.123 -3.781 1.00 0.00 C ATOM 464 CG ASN A 28 18.599 -4.814 -5.012 1.00 0.00 C ATOM 465 OD1 ASN A 28 19.415 -4.249 -5.740 1.00 0.00 O ATOM 466 ND2 ASN A 28 18.157 -6.044 -5.249 1.00 0.00 N ATOM 0 H ASN A 28 17.620 -2.803 -1.715 1.00 0.00 H new ATOM 0 HA ASN A 28 19.337 -4.817 -2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.246 -4.731 -3.355 1.00 0.00 H new ATOM 0 HB3 ASN A 28 17.600 -3.171 -4.071 1.00 0.00 H new ATOM 0 HD21 ASN A 28 18.495 -6.559 -6.062 1.00 0.00 H new ATOM 0 HD22 ASN A 28 17.480 -6.473 -4.618 1.00 0.00 H new ATOM 473 N GLY A 29 20.446 -2.068 -3.635 1.00 0.00 N ATOM 474 CA GLY A 29 21.617 -1.480 -4.259 1.00 0.00 C ATOM 475 C GLY A 29 22.065 -0.208 -3.568 1.00 0.00 C ATOM 476 O GLY A 29 21.927 0.885 -4.116 1.00 0.00 O ATOM 0 H GLY A 29 19.697 -1.409 -3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 29 22.433 -2.203 -4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 29 21.398 -1.264 -5.305 1.00 0.00 H new TER 480 GLY A 29