USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 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= -0.0329 X(o=-0.033,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0755) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.121 F(o=-0.95,f=-0.12) USER MOD Single : A 19 MET CE :methyl 169:sc=-0.00695 (180deg=-0.233) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.397 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.223 5.513 0.192 1.00 5.53 N ATOM 2 CA HIS A 1 -18.494 4.966 -1.174 1.00 4.99 C ATOM 3 C HIS A 1 -17.484 3.863 -1.498 1.00 4.12 C ATOM 4 O HIS A 1 -17.876 2.778 -1.874 1.00 4.17 O ATOM 5 CB HIS A 1 -18.384 6.075 -2.258 1.00 5.51 C ATOM 6 CG HIS A 1 -19.591 7.034 -2.267 1.00 6.27 C ATOM 7 ND1 HIS A 1 -19.610 8.193 -2.896 1.00 6.69 N ATOM 8 CD2 HIS A 1 -20.851 6.913 -1.679 1.00 7.01 C ATOM 9 CE1 HIS A 1 -20.763 8.786 -2.742 1.00 7.57 C ATOM 10 NE2 HIS A 1 -21.503 8.006 -2.007 1.00 7.76 N ATOM 0 H1 HIS A 1 -18.911 6.262 0.409 1.00 5.53 H new ATOM 0 H2 HIS A 1 -18.308 4.751 0.894 1.00 5.53 H new ATOM 0 H3 HIS A 1 -17.261 5.907 0.224 1.00 5.53 H new ATOM 0 HA HIS A 1 -19.509 4.568 -1.178 1.00 4.99 H new ATOM 0 HB2 HIS A 1 -17.473 6.649 -2.091 1.00 5.51 H new ATOM 0 HB3 HIS A 1 -18.291 5.608 -3.239 1.00 5.51 H new ATOM 0 HD2 HIS A 1 -21.215 6.092 -1.079 1.00 7.01 H new ATOM 0 HE1 HIS A 1 -21.050 9.745 -3.148 1.00 7.57 H new ATOM 0 HE2 HIS A 1 -22.460 8.215 -1.724 1.00 7.76 H new ATOM 21 N VAL A 2 -16.217 4.171 -1.332 1.00 3.82 N ATOM 22 CA VAL A 2 -15.156 3.167 -1.622 1.00 3.44 C ATOM 23 C VAL A 2 -15.110 2.142 -0.485 1.00 2.76 C ATOM 24 O VAL A 2 -15.147 2.518 0.675 1.00 3.10 O ATOM 25 CB VAL A 2 -13.787 3.881 -1.728 1.00 4.15 C ATOM 26 CG1 VAL A 2 -12.679 2.857 -2.051 1.00 4.74 C ATOM 27 CG2 VAL A 2 -13.823 4.954 -2.827 1.00 4.86 C ATOM 0 H VAL A 2 -15.878 5.077 -1.008 1.00 3.82 H new ATOM 0 HA VAL A 2 -15.375 2.662 -2.563 1.00 3.44 H new ATOM 0 HB VAL A 2 -13.575 4.358 -0.771 1.00 4.15 H new ATOM 0 HG11 VAL A 2 -11.720 3.370 -2.123 1.00 4.74 H new ATOM 0 HG12 VAL A 2 -12.632 2.110 -1.259 1.00 4.74 H new ATOM 0 HG13 VAL A 2 -12.901 2.367 -2.999 1.00 4.74 H new ATOM 0 HG21 VAL A 2 -12.852 5.446 -2.887 1.00 4.86 H new ATOM 0 HG22 VAL A 2 -14.053 4.487 -3.784 1.00 4.86 H new ATOM 0 HG23 VAL A 2 -14.589 5.692 -2.590 1.00 4.86 H new ATOM 37 N ASP A 3 -15.024 0.892 -0.871 1.00 2.27 N ATOM 38 CA ASP A 3 -14.972 -0.206 0.134 1.00 1.90 C ATOM 39 C ASP A 3 -13.665 -0.070 0.918 1.00 1.72 C ATOM 40 O ASP A 3 -12.597 0.108 0.356 1.00 2.29 O ATOM 41 CB ASP A 3 -15.053 -1.556 -0.608 1.00 2.10 C ATOM 42 CG ASP A 3 -15.102 -2.728 0.391 1.00 2.84 C ATOM 43 OD1 ASP A 3 -14.074 -2.993 0.997 1.00 3.54 O ATOM 44 OD2 ASP A 3 -16.175 -3.296 0.499 1.00 3.23 O ATOM 0 H ASP A 3 -14.988 0.588 -1.844 1.00 2.27 H new ATOM 0 HA ASP A 3 -15.806 -0.153 0.834 1.00 1.90 H new ATOM 0 HB2 ASP A 3 -15.940 -1.575 -1.242 1.00 2.10 H new ATOM 0 HB3 ASP A 3 -14.190 -1.668 -1.264 1.00 2.10 H new ATOM 49 N LYS A 4 -13.798 -0.166 2.212 1.00 1.46 N ATOM 50 CA LYS A 4 -12.623 -0.041 3.105 1.00 1.44 C ATOM 51 C LYS A 4 -11.593 -1.127 2.837 1.00 1.36 C ATOM 52 O LYS A 4 -10.420 -0.837 2.731 1.00 2.00 O ATOM 53 CB LYS A 4 -13.081 -0.117 4.580 1.00 1.72 C ATOM 54 CG LYS A 4 -14.248 0.856 4.902 1.00 2.36 C ATOM 55 CD LYS A 4 -13.983 2.299 4.418 1.00 2.90 C ATOM 56 CE LYS A 4 -12.727 2.876 5.086 1.00 3.64 C ATOM 57 NZ LYS A 4 -12.475 4.276 4.614 1.00 4.33 N ATOM 0 H LYS A 4 -14.684 -0.328 2.690 1.00 1.46 H new ATOM 0 HA LYS A 4 -12.154 0.923 2.906 1.00 1.44 H new ATOM 0 HB2 LYS A 4 -13.392 -1.137 4.806 1.00 1.72 H new ATOM 0 HB3 LYS A 4 -12.236 0.110 5.230 1.00 1.72 H new ATOM 0 HG2 LYS A 4 -15.162 0.485 4.437 1.00 2.36 H new ATOM 0 HG3 LYS A 4 -14.419 0.866 5.978 1.00 2.36 H new ATOM 0 HD2 LYS A 4 -13.861 2.307 3.335 1.00 2.90 H new ATOM 0 HD3 LYS A 4 -14.843 2.928 4.647 1.00 2.90 H new ATOM 0 HE2 LYS A 4 -12.848 2.868 6.169 1.00 3.64 H new ATOM 0 HE3 LYS A 4 -11.866 2.249 4.857 1.00 3.64 H new ATOM 0 HZ1 LYS A 4 -11.622 4.650 5.076 1.00 4.33 H new ATOM 0 HZ2 LYS A 4 -12.338 4.275 3.583 1.00 4.33 H new ATOM 0 HZ3 LYS A 4 -13.290 4.875 4.855 1.00 4.33 H new ATOM 71 N LYS A 5 -12.038 -2.351 2.707 1.00 1.08 N ATOM 72 CA LYS A 5 -11.072 -3.456 2.456 1.00 0.94 C ATOM 73 C LYS A 5 -10.408 -3.231 1.099 1.00 0.79 C ATOM 74 O LYS A 5 -9.221 -3.473 0.950 1.00 0.89 O ATOM 75 CB LYS A 5 -11.828 -4.811 2.500 1.00 1.10 C ATOM 76 CG LYS A 5 -10.871 -6.018 2.367 1.00 1.34 C ATOM 77 CD LYS A 5 -9.836 -6.016 3.516 1.00 1.57 C ATOM 78 CE LYS A 5 -8.840 -7.156 3.350 1.00 1.64 C ATOM 79 NZ LYS A 5 -9.512 -8.481 3.545 1.00 2.56 N ATOM 0 H LYS A 5 -13.018 -2.629 2.763 1.00 1.08 H new ATOM 0 HA LYS A 5 -10.296 -3.474 3.221 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -12.379 -4.888 3.438 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -12.563 -4.842 1.695 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -11.442 -6.946 2.385 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -10.357 -5.979 1.406 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -9.306 -5.064 3.532 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -10.349 -6.112 4.473 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -8.393 -7.113 2.357 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -8.029 -7.045 4.070 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -8.795 -9.234 3.563 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -10.032 -8.477 4.445 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -10.175 -8.652 2.763 1.00 2.56 H new ATOM 93 N VAL A 6 -11.185 -2.779 0.145 1.00 0.81 N ATOM 94 CA VAL A 6 -10.610 -2.519 -1.212 1.00 0.78 C ATOM 95 C VAL A 6 -9.551 -1.415 -1.073 1.00 0.60 C ATOM 96 O VAL A 6 -8.494 -1.509 -1.670 1.00 0.58 O ATOM 97 CB VAL A 6 -11.728 -2.072 -2.187 1.00 1.03 C ATOM 98 CG1 VAL A 6 -11.123 -1.635 -3.541 1.00 1.13 C ATOM 99 CG2 VAL A 6 -12.678 -3.261 -2.441 1.00 1.24 C ATOM 0 H VAL A 6 -12.181 -2.581 0.244 1.00 0.81 H new ATOM 0 HA VAL A 6 -10.157 -3.426 -1.612 1.00 0.78 H new ATOM 0 HB VAL A 6 -12.265 -1.234 -1.743 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -11.923 -1.324 -4.213 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -10.439 -0.802 -3.382 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -10.581 -2.470 -3.984 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -13.468 -2.955 -3.126 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -12.118 -4.087 -2.879 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -13.120 -3.582 -1.498 1.00 1.24 H new ATOM 109 N ALA A 7 -9.864 -0.400 -0.301 1.00 0.57 N ATOM 110 CA ALA A 7 -8.899 0.719 -0.091 1.00 0.47 C ATOM 111 C ALA A 7 -7.631 0.149 0.571 1.00 0.34 C ATOM 112 O ALA A 7 -6.526 0.516 0.204 1.00 0.31 O ATOM 113 CB ALA A 7 -9.554 1.783 0.801 1.00 0.59 C ATOM 0 H ALA A 7 -10.751 -0.301 0.193 1.00 0.57 H new ATOM 0 HA ALA A 7 -8.627 1.184 -1.039 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -8.856 2.605 0.960 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -10.454 2.160 0.316 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -9.818 1.340 1.762 1.00 0.59 H new ATOM 119 N ASP A 8 -7.831 -0.717 1.539 1.00 0.37 N ATOM 120 CA ASP A 8 -6.689 -1.359 2.250 1.00 0.35 C ATOM 121 C ASP A 8 -5.801 -2.069 1.232 1.00 0.27 C ATOM 122 O ASP A 8 -4.602 -1.846 1.204 1.00 0.29 O ATOM 123 CB ASP A 8 -7.184 -2.406 3.276 1.00 0.50 C ATOM 124 CG ASP A 8 -7.531 -1.783 4.636 1.00 0.76 C ATOM 125 OD1 ASP A 8 -8.400 -0.930 4.670 1.00 1.31 O ATOM 126 OD2 ASP A 8 -6.904 -2.199 5.597 1.00 1.20 O ATOM 0 H ASP A 8 -8.752 -1.007 1.867 1.00 0.37 H new ATOM 0 HA ASP A 8 -6.137 -0.580 2.776 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -8.063 -2.912 2.878 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -6.415 -3.166 3.414 1.00 0.50 H new ATOM 131 N LYS A 9 -6.427 -2.896 0.422 1.00 0.31 N ATOM 132 CA LYS A 9 -5.705 -3.671 -0.632 1.00 0.38 C ATOM 133 C LYS A 9 -5.136 -2.802 -1.767 1.00 0.38 C ATOM 134 O LYS A 9 -4.845 -3.303 -2.839 1.00 0.59 O ATOM 135 CB LYS A 9 -6.662 -4.728 -1.236 1.00 0.57 C ATOM 136 CG LYS A 9 -6.998 -5.869 -0.249 1.00 1.33 C ATOM 137 CD LYS A 9 -5.777 -6.789 -0.028 1.00 1.80 C ATOM 138 CE LYS A 9 -6.159 -7.978 0.855 1.00 2.26 C ATOM 139 NZ LYS A 9 -5.022 -8.951 0.982 1.00 2.79 N ATOM 0 H LYS A 9 -7.432 -3.067 0.452 1.00 0.31 H new ATOM 0 HA LYS A 9 -4.852 -4.138 -0.140 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -7.586 -4.239 -1.547 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -6.208 -5.151 -2.132 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -7.317 -5.448 0.704 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -7.833 -6.454 -0.635 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -5.404 -7.146 -0.988 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -4.969 -6.226 0.439 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -6.448 -7.621 1.844 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -7.027 -8.483 0.432 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -5.311 -9.746 1.587 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -4.764 -9.308 0.040 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -4.202 -8.473 1.408 1.00 2.79 H new ATOM 153 N VAL A 10 -4.988 -1.528 -1.511 1.00 0.31 N ATOM 154 CA VAL A 10 -4.439 -0.603 -2.536 1.00 0.38 C ATOM 155 C VAL A 10 -3.504 0.407 -1.879 1.00 0.38 C ATOM 156 O VAL A 10 -2.383 0.571 -2.319 1.00 0.51 O ATOM 157 CB VAL A 10 -5.580 0.164 -3.251 1.00 0.44 C ATOM 158 CG1 VAL A 10 -4.988 1.181 -4.255 1.00 0.66 C ATOM 159 CG2 VAL A 10 -6.477 -0.815 -4.020 1.00 0.57 C ATOM 0 H VAL A 10 -5.228 -1.088 -0.623 1.00 0.31 H new ATOM 0 HA VAL A 10 -3.892 -1.197 -3.268 1.00 0.38 H new ATOM 0 HB VAL A 10 -6.167 0.686 -2.495 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -5.798 1.715 -4.752 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -4.357 1.893 -3.723 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -4.391 0.653 -4.999 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -7.275 -0.263 -4.518 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -5.883 -1.345 -4.765 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -6.912 -1.533 -3.325 1.00 0.57 H new ATOM 169 N LEU A 11 -3.983 1.052 -0.849 1.00 0.32 N ATOM 170 CA LEU A 11 -3.159 2.066 -0.146 1.00 0.40 C ATOM 171 C LEU A 11 -2.101 1.446 0.765 1.00 0.42 C ATOM 172 O LEU A 11 -0.923 1.506 0.455 1.00 0.51 O ATOM 173 CB LEU A 11 -4.116 2.974 0.673 1.00 0.45 C ATOM 174 CG LEU A 11 -3.352 4.041 1.496 1.00 0.56 C ATOM 175 CD1 LEU A 11 -2.665 5.047 0.567 1.00 0.66 C ATOM 176 CD2 LEU A 11 -4.332 4.770 2.421 1.00 0.65 C ATOM 0 H LEU A 11 -4.918 0.916 -0.465 1.00 0.32 H new ATOM 0 HA LEU A 11 -2.611 2.644 -0.890 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -4.811 3.470 -0.004 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -4.712 2.357 1.346 1.00 0.45 H new ATOM 0 HG LEU A 11 -2.587 3.545 2.093 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -2.133 5.789 1.163 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -1.958 4.524 -0.076 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -3.415 5.545 -0.048 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -3.795 5.521 3.001 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -5.103 5.256 1.824 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -4.796 4.052 3.098 1.00 0.65 H new ATOM 188 N LEU A 12 -2.541 0.864 1.854 1.00 0.41 N ATOM 189 CA LEU A 12 -1.580 0.243 2.807 1.00 0.48 C ATOM 190 C LEU A 12 -1.051 -1.094 2.310 1.00 0.50 C ATOM 191 O LEU A 12 0.068 -1.459 2.624 1.00 0.60 O ATOM 192 CB LEU A 12 -2.266 0.113 4.200 1.00 0.57 C ATOM 193 CG LEU A 12 -3.655 -0.548 4.199 1.00 0.94 C ATOM 194 CD1 LEU A 12 -3.534 -2.066 4.371 1.00 1.57 C ATOM 195 CD2 LEU A 12 -4.488 0.057 5.342 1.00 1.60 C ATOM 0 H LEU A 12 -3.523 0.794 2.120 1.00 0.41 H new ATOM 0 HA LEU A 12 -0.706 0.889 2.893 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -1.611 -0.461 4.855 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -2.358 1.109 4.634 1.00 0.57 H new ATOM 0 HG LEU A 12 -4.146 -0.361 3.244 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -4.528 -2.513 4.367 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -2.947 -2.479 3.551 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -3.040 -2.287 5.317 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -5.477 -0.402 5.354 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -3.990 -0.129 6.293 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -4.589 1.132 5.189 1.00 1.60 H new ATOM 207 N LEU A 13 -1.844 -1.800 1.543 1.00 0.46 N ATOM 208 CA LEU A 13 -1.382 -3.116 1.016 1.00 0.56 C ATOM 209 C LEU A 13 -0.163 -2.911 0.115 1.00 0.72 C ATOM 210 O LEU A 13 0.814 -3.632 0.211 1.00 1.31 O ATOM 211 CB LEU A 13 -2.557 -3.746 0.255 1.00 0.57 C ATOM 212 CG LEU A 13 -2.498 -5.277 0.083 1.00 0.58 C ATOM 213 CD1 LEU A 13 -1.552 -5.699 -1.025 1.00 1.04 C ATOM 214 CD2 LEU A 13 -2.088 -5.941 1.414 1.00 0.98 C ATOM 0 H LEU A 13 -2.784 -1.523 1.262 1.00 0.46 H new ATOM 0 HA LEU A 13 -1.075 -3.784 1.821 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -3.481 -3.493 0.775 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -2.612 -3.290 -0.733 1.00 0.57 H new ATOM 0 HG LEU A 13 -3.496 -5.610 -0.203 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -1.547 -6.786 -1.105 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -1.882 -5.267 -1.970 1.00 1.04 H new ATOM 0 HD13 LEU A 13 -0.546 -5.347 -0.798 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -2.049 -7.023 1.284 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -1.106 -5.576 1.716 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -2.819 -5.694 2.184 1.00 0.98 H new ATOM 226 N LYS A 14 -0.258 -1.923 -0.738 1.00 0.52 N ATOM 227 CA LYS A 14 0.861 -1.617 -1.671 1.00 0.60 C ATOM 228 C LYS A 14 1.930 -0.852 -0.886 1.00 0.63 C ATOM 229 O LYS A 14 3.106 -0.945 -1.196 1.00 0.81 O ATOM 230 CB LYS A 14 0.329 -0.760 -2.828 1.00 0.64 C ATOM 231 CG LYS A 14 1.436 -0.475 -3.868 1.00 1.24 C ATOM 232 CD LYS A 14 0.931 0.509 -4.938 1.00 1.72 C ATOM 233 CE LYS A 14 -0.216 -0.110 -5.756 1.00 1.89 C ATOM 234 NZ LYS A 14 -0.706 0.856 -6.792 1.00 2.51 N ATOM 0 H LYS A 14 -1.070 -1.312 -0.826 1.00 0.52 H new ATOM 0 HA LYS A 14 1.290 -2.530 -2.084 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -0.504 -1.272 -3.310 1.00 0.64 H new ATOM 0 HB3 LYS A 14 -0.059 0.181 -2.438 1.00 0.64 H new ATOM 0 HG2 LYS A 14 2.313 -0.061 -3.370 1.00 1.24 H new ATOM 0 HG3 LYS A 14 1.748 -1.407 -4.340 1.00 1.24 H new ATOM 0 HD2 LYS A 14 0.588 1.427 -4.461 1.00 1.72 H new ATOM 0 HD3 LYS A 14 1.751 0.782 -5.603 1.00 1.72 H new ATOM 0 HE2 LYS A 14 0.127 -1.026 -6.238 1.00 1.89 H new ATOM 0 HE3 LYS A 14 -1.035 -0.386 -5.092 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 -1.480 0.421 -7.334 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 -1.052 1.719 -6.326 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 0.074 1.099 -7.436 1.00 2.51 H new ATOM 248 N GLN A 15 1.483 -0.107 0.103 1.00 0.57 N ATOM 249 CA GLN A 15 2.398 0.695 0.962 1.00 0.63 C ATOM 250 C GLN A 15 3.534 -0.188 1.460 1.00 0.54 C ATOM 251 O GLN A 15 4.643 0.271 1.561 1.00 0.50 O ATOM 252 CB GLN A 15 1.639 1.273 2.164 1.00 0.74 C ATOM 253 CG GLN A 15 2.311 2.559 2.686 1.00 0.89 C ATOM 254 CD GLN A 15 2.088 3.746 1.745 1.00 0.95 C ATOM 255 OE1 GLN A 15 1.176 3.674 0.814 1.00 1.36 O flip ATOM 256 NE2 GLN A 15 2.745 4.763 1.853 1.00 1.00 N flip ATOM 0 H GLN A 15 0.497 -0.025 0.350 1.00 0.57 H new ATOM 0 HA GLN A 15 2.800 1.517 0.370 1.00 0.63 H new ATOM 0 HB2 GLN A 15 0.610 1.489 1.877 1.00 0.74 H new ATOM 0 HB3 GLN A 15 1.599 0.532 2.962 1.00 0.74 H new ATOM 0 HG2 GLN A 15 1.916 2.800 3.673 1.00 0.89 H new ATOM 0 HG3 GLN A 15 3.381 2.386 2.805 1.00 0.89 H new ATOM 0 HE21 GLN A 15 3.461 4.833 2.576 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.580 5.546 1.221 1.00 1.00 H new ATOM 265 N LEU A 16 3.234 -1.422 1.771 1.00 0.56 N ATOM 266 CA LEU A 16 4.282 -2.371 2.259 1.00 0.54 C ATOM 267 C LEU A 16 5.460 -2.399 1.269 1.00 0.43 C ATOM 268 O LEU A 16 6.616 -2.359 1.650 1.00 0.46 O ATOM 269 CB LEU A 16 3.687 -3.790 2.384 1.00 0.64 C ATOM 270 CG LEU A 16 2.469 -3.846 3.337 1.00 0.91 C ATOM 271 CD1 LEU A 16 1.917 -5.279 3.356 1.00 1.35 C ATOM 272 CD2 LEU A 16 2.869 -3.437 4.761 1.00 1.28 C ATOM 0 H LEU A 16 2.296 -1.819 1.707 1.00 0.56 H new ATOM 0 HA LEU A 16 4.634 -2.038 3.235 1.00 0.54 H new ATOM 0 HB2 LEU A 16 3.387 -4.142 1.397 1.00 0.64 H new ATOM 0 HB3 LEU A 16 4.457 -4.472 2.745 1.00 0.64 H new ATOM 0 HG LEU A 16 1.710 -3.151 2.979 1.00 0.91 H new ATOM 0 HD11 LEU A 16 1.058 -5.329 4.025 1.00 1.35 H new ATOM 0 HD12 LEU A 16 1.610 -5.564 2.350 1.00 1.35 H new ATOM 0 HD13 LEU A 16 2.690 -5.962 3.707 1.00 1.35 H new ATOM 0 HD21 LEU A 16 1.996 -3.484 5.412 1.00 1.28 H new ATOM 0 HD22 LEU A 16 3.636 -4.116 5.133 1.00 1.28 H new ATOM 0 HD23 LEU A 16 3.259 -2.419 4.751 1.00 1.28 H new ATOM 284 N ARG A 17 5.126 -2.453 0.001 1.00 0.43 N ATOM 285 CA ARG A 17 6.174 -2.487 -1.060 1.00 0.45 C ATOM 286 C ARG A 17 6.735 -1.070 -1.237 1.00 0.36 C ATOM 287 O ARG A 17 7.924 -0.898 -1.430 1.00 0.36 O ATOM 288 CB ARG A 17 5.571 -2.970 -2.403 1.00 0.68 C ATOM 289 CG ARG A 17 5.036 -4.413 -2.305 1.00 1.16 C ATOM 290 CD ARG A 17 4.553 -4.910 -3.692 1.00 1.67 C ATOM 291 NE ARG A 17 5.693 -4.909 -4.671 1.00 2.32 N ATOM 292 CZ ARG A 17 6.637 -5.826 -4.692 1.00 3.04 C ATOM 293 NH1 ARG A 17 6.575 -6.834 -3.863 1.00 3.36 N ATOM 294 NH2 ARG A 17 7.616 -5.701 -5.548 1.00 3.96 N ATOM 0 H ARG A 17 4.166 -2.475 -0.343 1.00 0.43 H new ATOM 0 HA ARG A 17 6.964 -3.178 -0.765 1.00 0.45 H new ATOM 0 HB2 ARG A 17 4.762 -2.302 -2.699 1.00 0.68 H new ATOM 0 HB3 ARG A 17 6.331 -2.916 -3.183 1.00 0.68 H new ATOM 0 HG2 ARG A 17 5.818 -5.072 -1.928 1.00 1.16 H new ATOM 0 HG3 ARG A 17 4.213 -4.454 -1.591 1.00 1.16 H new ATOM 0 HD2 ARG A 17 4.142 -5.916 -3.603 1.00 1.67 H new ATOM 0 HD3 ARG A 17 3.751 -4.269 -4.057 1.00 1.67 H new ATOM 0 HE ARG A 17 5.738 -4.156 -5.357 1.00 2.32 H new ATOM 0 HH11 ARG A 17 5.799 -6.906 -3.205 1.00 3.36 H new ATOM 0 HH12 ARG A 17 7.303 -7.548 -3.874 1.00 3.36 H new ATOM 0 HH21 ARG A 17 7.639 -4.904 -6.184 1.00 3.96 H new ATOM 0 HH22 ARG A 17 8.358 -6.401 -5.580 1.00 3.96 H new ATOM 308 N ILE A 18 5.855 -0.101 -1.170 1.00 0.37 N ATOM 309 CA ILE A 18 6.263 1.332 -1.320 1.00 0.38 C ATOM 310 C ILE A 18 7.281 1.705 -0.240 1.00 0.28 C ATOM 311 O ILE A 18 8.307 2.278 -0.540 1.00 0.32 O ATOM 312 CB ILE A 18 5.017 2.254 -1.209 1.00 0.52 C ATOM 313 CG1 ILE A 18 4.080 1.975 -2.409 1.00 0.66 C ATOM 314 CG2 ILE A 18 5.446 3.736 -1.207 1.00 0.60 C ATOM 315 CD1 ILE A 18 2.791 2.821 -2.347 1.00 0.83 C ATOM 0 H ILE A 18 4.857 -0.244 -1.016 1.00 0.37 H new ATOM 0 HA ILE A 18 6.720 1.466 -2.300 1.00 0.38 H new ATOM 0 HB ILE A 18 4.493 2.048 -0.276 1.00 0.52 H new ATOM 0 HG12 ILE A 18 4.608 2.188 -3.338 1.00 0.66 H new ATOM 0 HG13 ILE A 18 3.818 0.917 -2.426 1.00 0.66 H new ATOM 0 HG21 ILE A 18 4.563 4.370 -1.129 1.00 0.60 H new ATOM 0 HG22 ILE A 18 6.104 3.923 -0.358 1.00 0.60 H new ATOM 0 HG23 ILE A 18 5.975 3.963 -2.133 1.00 0.60 H new ATOM 0 HD11 ILE A 18 2.164 2.592 -3.209 1.00 0.83 H new ATOM 0 HD12 ILE A 18 2.248 2.589 -1.431 1.00 0.83 H new ATOM 0 HD13 ILE A 18 3.050 3.880 -2.357 1.00 0.83 H new ATOM 327 N MET A 19 6.993 1.383 0.991 1.00 0.29 N ATOM 328 CA MET A 19 7.896 1.685 2.132 1.00 0.37 C ATOM 329 C MET A 19 9.257 1.055 1.872 1.00 0.36 C ATOM 330 O MET A 19 10.271 1.683 2.094 1.00 0.46 O ATOM 331 CB MET A 19 7.308 1.117 3.427 1.00 0.57 C ATOM 332 CG MET A 19 6.030 1.837 3.862 1.00 1.08 C ATOM 333 SD MET A 19 5.139 0.998 5.196 1.00 2.26 S ATOM 334 CE MET A 19 6.393 1.086 6.498 1.00 2.74 C ATOM 0 H MET A 19 6.134 0.904 1.260 1.00 0.29 H new ATOM 0 HA MET A 19 8.002 2.765 2.234 1.00 0.37 H new ATOM 0 HB2 MET A 19 7.094 0.057 3.290 1.00 0.57 H new ATOM 0 HB3 MET A 19 8.050 1.192 4.222 1.00 0.57 H new ATOM 0 HG2 MET A 19 6.285 2.846 4.186 1.00 1.08 H new ATOM 0 HG3 MET A 19 5.368 1.936 3.001 1.00 1.08 H new ATOM 0 HE1 MET A 19 5.950 0.793 7.450 1.00 2.74 H new ATOM 0 HE2 MET A 19 7.215 0.412 6.258 1.00 2.74 H new ATOM 0 HE3 MET A 19 6.770 2.106 6.572 1.00 2.74 H new ATOM 344 N ARG A 20 9.241 -0.171 1.407 1.00 0.38 N ATOM 345 CA ARG A 20 10.520 -0.882 1.111 1.00 0.56 C ATOM 346 C ARG A 20 11.260 -0.149 -0.009 1.00 0.59 C ATOM 347 O ARG A 20 12.475 -0.129 -0.034 1.00 0.78 O ATOM 348 CB ARG A 20 10.177 -2.331 0.717 1.00 0.66 C ATOM 349 CG ARG A 20 11.456 -3.130 0.405 1.00 1.10 C ATOM 350 CD ARG A 20 11.155 -4.634 0.381 1.00 1.64 C ATOM 351 NE ARG A 20 10.051 -4.931 -0.593 1.00 2.22 N ATOM 352 CZ ARG A 20 9.351 -6.041 -0.555 1.00 2.98 C ATOM 353 NH1 ARG A 20 9.605 -6.938 0.358 1.00 3.39 N ATOM 354 NH2 ARG A 20 8.411 -6.227 -1.443 1.00 3.85 N ATOM 0 H ARG A 20 8.395 -0.709 1.220 1.00 0.38 H new ATOM 0 HA ARG A 20 11.176 -0.898 1.981 1.00 0.56 H new ATOM 0 HB2 ARG A 20 9.630 -2.813 1.527 1.00 0.66 H new ATOM 0 HB3 ARG A 20 9.522 -2.330 -0.154 1.00 0.66 H new ATOM 0 HG2 ARG A 20 11.861 -2.818 -0.558 1.00 1.10 H new ATOM 0 HG3 ARG A 20 12.217 -2.917 1.155 1.00 1.10 H new ATOM 0 HD2 ARG A 20 12.052 -5.187 0.103 1.00 1.64 H new ATOM 0 HD3 ARG A 20 10.870 -4.970 1.378 1.00 1.64 H new ATOM 0 HE ARG A 20 9.836 -4.242 -1.314 1.00 2.22 H new ATOM 0 HH11 ARG A 20 10.346 -6.776 1.040 1.00 3.39 H new ATOM 0 HH12 ARG A 20 9.063 -7.801 0.390 1.00 3.39 H new ATOM 0 HH21 ARG A 20 8.231 -5.516 -2.151 1.00 3.85 H new ATOM 0 HH22 ARG A 20 7.858 -7.084 -1.428 1.00 3.85 H new ATOM 368 N LEU A 21 10.508 0.430 -0.912 1.00 0.49 N ATOM 369 CA LEU A 21 11.122 1.183 -2.046 1.00 0.64 C ATOM 370 C LEU A 21 11.764 2.446 -1.458 1.00 0.72 C ATOM 371 O LEU A 21 12.844 2.838 -1.862 1.00 0.93 O ATOM 372 CB LEU A 21 10.000 1.521 -3.068 1.00 0.66 C ATOM 373 CG LEU A 21 10.544 2.178 -4.369 1.00 1.10 C ATOM 374 CD1 LEU A 21 9.540 1.924 -5.505 1.00 1.78 C ATOM 375 CD2 LEU A 21 10.671 3.704 -4.189 1.00 1.90 C ATOM 0 H LEU A 21 9.488 0.412 -0.911 1.00 0.49 H new ATOM 0 HA LEU A 21 11.888 0.608 -2.566 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.463 0.608 -3.325 1.00 0.66 H new ATOM 0 HB3 LEU A 21 9.280 2.193 -2.601 1.00 0.66 H new ATOM 0 HG LEU A 21 11.521 1.751 -4.596 1.00 1.10 H new ATOM 0 HD11 LEU A 21 9.908 2.379 -6.424 1.00 1.78 H new ATOM 0 HD12 LEU A 21 9.422 0.851 -5.653 1.00 1.78 H new ATOM 0 HD13 LEU A 21 8.577 2.362 -5.244 1.00 1.78 H new ATOM 0 HD21 LEU A 21 11.053 4.148 -5.108 1.00 1.90 H new ATOM 0 HD22 LEU A 21 9.692 4.126 -3.961 1.00 1.90 H new ATOM 0 HD23 LEU A 21 11.358 3.918 -3.370 1.00 1.90 H new ATOM 387 N LEU A 22 11.066 3.048 -0.526 1.00 0.62 N ATOM 388 CA LEU A 22 11.569 4.282 0.142 1.00 0.77 C ATOM 389 C LEU A 22 12.837 3.975 0.953 1.00 0.88 C ATOM 390 O LEU A 22 13.813 4.699 0.849 1.00 1.10 O ATOM 391 CB LEU A 22 10.490 4.845 1.096 1.00 0.76 C ATOM 392 CG LEU A 22 9.150 5.151 0.393 1.00 1.00 C ATOM 393 CD1 LEU A 22 8.146 5.680 1.428 1.00 1.43 C ATOM 394 CD2 LEU A 22 9.330 6.176 -0.729 1.00 1.33 C ATOM 0 H LEU A 22 10.155 2.729 -0.197 1.00 0.62 H new ATOM 0 HA LEU A 22 11.801 5.017 -0.629 1.00 0.77 H new ATOM 0 HB2 LEU A 22 10.315 4.128 1.899 1.00 0.76 H new ATOM 0 HB3 LEU A 22 10.865 5.757 1.559 1.00 0.76 H new ATOM 0 HG LEU A 22 8.775 4.230 -0.054 1.00 1.00 H new ATOM 0 HD11 LEU A 22 7.198 5.898 0.937 1.00 1.43 H new ATOM 0 HD12 LEU A 22 7.990 4.928 2.201 1.00 1.43 H new ATOM 0 HD13 LEU A 22 8.537 6.591 1.882 1.00 1.43 H new ATOM 0 HD21 LEU A 22 8.368 6.369 -1.203 1.00 1.33 H new ATOM 0 HD22 LEU A 22 9.723 7.104 -0.314 1.00 1.33 H new ATOM 0 HD23 LEU A 22 10.028 5.786 -1.470 1.00 1.33 H new ATOM 406 N THR A 23 12.789 2.925 1.740 1.00 0.81 N ATOM 407 CA THR A 23 13.975 2.553 2.559 1.00 1.02 C ATOM 408 C THR A 23 15.100 2.032 1.675 1.00 1.23 C ATOM 409 O THR A 23 16.247 2.335 1.935 1.00 1.86 O ATOM 410 CB THR A 23 13.598 1.459 3.606 1.00 1.02 C ATOM 411 OG1 THR A 23 12.863 0.433 2.948 1.00 1.14 O ATOM 412 CG2 THR A 23 12.684 2.042 4.689 1.00 1.02 C ATOM 0 H THR A 23 11.979 2.314 1.847 1.00 0.81 H new ATOM 0 HA THR A 23 14.313 3.449 3.079 1.00 1.02 H new ATOM 0 HB THR A 23 14.516 1.079 4.055 1.00 1.02 H new ATOM 0 HG1 THR A 23 12.621 -0.262 3.595 1.00 1.14 H new ATOM 0 HG21 THR A 23 12.432 1.264 5.410 1.00 1.02 H new ATOM 0 HG22 THR A 23 13.198 2.857 5.199 1.00 1.02 H new ATOM 0 HG23 THR A 23 11.771 2.420 4.229 1.00 1.02 H new ATOM 420 N ARG A 24 14.728 1.287 0.661 1.00 1.49 N ATOM 421 CA ARG A 24 15.676 0.673 -0.318 1.00 1.71 C ATOM 422 C ARG A 24 16.948 0.106 0.323 1.00 1.81 C ATOM 423 O ARG A 24 18.063 0.435 -0.042 1.00 2.14 O ATOM 424 CB ARG A 24 16.038 1.730 -1.437 1.00 2.04 C ATOM 425 CG ARG A 24 16.429 3.117 -0.902 1.00 2.31 C ATOM 426 CD ARG A 24 16.542 4.113 -2.071 1.00 2.49 C ATOM 427 NE ARG A 24 16.538 5.499 -1.501 1.00 2.92 N ATOM 428 CZ ARG A 24 17.582 6.052 -0.924 1.00 3.63 C ATOM 429 NH1 ARG A 24 18.721 5.412 -0.880 1.00 4.05 N ATOM 430 NH2 ARG A 24 17.454 7.240 -0.399 1.00 4.38 N ATOM 0 H ARG A 24 13.751 1.070 0.466 1.00 1.49 H new ATOM 0 HA ARG A 24 15.164 -0.183 -0.759 1.00 1.71 H new ATOM 0 HB2 ARG A 24 16.862 1.340 -2.035 1.00 2.04 H new ATOM 0 HB3 ARG A 24 15.184 1.840 -2.105 1.00 2.04 H new ATOM 0 HG2 ARG A 24 15.684 3.465 -0.187 1.00 2.31 H new ATOM 0 HG3 ARG A 24 17.378 3.057 -0.370 1.00 2.31 H new ATOM 0 HD2 ARG A 24 17.458 3.936 -2.635 1.00 2.49 H new ATOM 0 HD3 ARG A 24 15.710 3.983 -2.764 1.00 2.49 H new ATOM 0 HE ARG A 24 15.678 6.043 -1.564 1.00 2.92 H new ATOM 0 HH11 ARG A 24 18.800 4.483 -1.293 1.00 4.05 H new ATOM 0 HH12 ARG A 24 19.530 5.842 -0.432 1.00 4.05 H new ATOM 0 HH21 ARG A 24 16.556 7.722 -0.441 1.00 4.38 H new ATOM 0 HH22 ARG A 24 18.252 7.686 0.053 1.00 4.38 H new ATOM 444 N LEU A 25 16.706 -0.758 1.278 1.00 1.70 N ATOM 445 CA LEU A 25 17.814 -1.429 2.012 1.00 1.94 C ATOM 446 C LEU A 25 17.526 -2.944 2.015 1.00 2.34 C ATOM 447 O LEU A 25 16.396 -3.304 2.333 1.00 2.75 O ATOM 448 CB LEU A 25 17.896 -0.922 3.467 1.00 2.24 C ATOM 449 CG LEU A 25 18.325 0.559 3.568 1.00 2.53 C ATOM 450 CD1 LEU A 25 18.242 1.015 5.032 1.00 3.18 C ATOM 451 CD2 LEU A 25 19.761 0.753 3.059 1.00 2.94 C ATOM 452 OXT LEU A 25 18.457 -3.670 1.695 1.00 2.85 O ATOM 0 H LEU A 25 15.771 -1.028 1.582 1.00 1.70 H new ATOM 0 HA LEU A 25 18.763 -1.209 1.523 1.00 1.94 H new ATOM 0 HB2 LEU A 25 16.924 -1.046 3.944 1.00 2.24 H new ATOM 0 HB3 LEU A 25 18.604 -1.538 4.021 1.00 2.24 H new ATOM 0 HG LEU A 25 17.654 1.154 2.949 1.00 2.53 H new ATOM 0 HD11 LEU A 25 18.544 2.060 5.105 1.00 3.18 H new ATOM 0 HD12 LEU A 25 17.218 0.908 5.389 1.00 3.18 H new ATOM 0 HD13 LEU A 25 18.905 0.402 5.642 1.00 3.18 H new ATOM 0 HD21 LEU A 25 20.037 1.804 3.141 1.00 2.94 H new ATOM 0 HD22 LEU A 25 20.444 0.150 3.658 1.00 2.94 H new ATOM 0 HD23 LEU A 25 19.822 0.442 2.016 1.00 2.94 H new TER 464 LEU A 25