USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 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= -0.12 K(o=-0.12,f=-0.84) USER MOD Single : A 1 HIS N :NH3+ -173:sc=-0.00201 (180deg=-0.0897) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.0326 (180deg=-0.319) USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= -0.0589 (180deg=-0.343) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.114 F(o=-1.4,f=-0.11) USER MOD Single : A 19 MET CE :methyl -172:sc=-0.00105 (180deg=-0.0971) USER MOD Single : A 23 THR OG1 : rot 18:sc= 0.512 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -21.554 -1.373 4.962 1.00 5.53 N ATOM 2 CA HIS A 1 -21.592 -1.289 3.471 1.00 4.99 C ATOM 3 C HIS A 1 -20.413 -0.461 2.939 1.00 4.12 C ATOM 4 O HIS A 1 -19.974 -0.702 1.832 1.00 4.17 O ATOM 5 CB HIS A 1 -22.954 -0.675 2.986 1.00 5.51 C ATOM 6 CG HIS A 1 -23.175 0.806 3.329 1.00 6.27 C ATOM 7 ND1 HIS A 1 -22.564 1.817 2.745 1.00 6.69 N ATOM 8 CD2 HIS A 1 -24.029 1.377 4.271 1.00 7.01 C ATOM 9 CE1 HIS A 1 -22.970 2.952 3.244 1.00 7.57 C ATOM 10 NE2 HIS A 1 -23.852 2.676 4.163 1.00 7.76 N ATOM 0 H1 HIS A 1 -22.288 -2.032 5.291 1.00 5.53 H new ATOM 0 H2 HIS A 1 -20.620 -1.714 5.267 1.00 5.53 H new ATOM 0 H3 HIS A 1 -21.728 -0.431 5.367 1.00 5.53 H new ATOM 0 HA HIS A 1 -21.506 -2.301 3.074 1.00 4.99 H new ATOM 0 HB2 HIS A 1 -23.020 -0.793 1.904 1.00 5.51 H new ATOM 0 HB3 HIS A 1 -23.768 -1.255 3.420 1.00 5.51 H new ATOM 0 HD2 HIS A 1 -24.695 0.862 4.947 1.00 7.01 H new ATOM 0 HE1 HIS A 1 -22.637 3.937 2.950 1.00 7.57 H new ATOM 0 HE2 HIS A 1 -24.340 3.374 4.724 1.00 7.76 H new ATOM 21 N VAL A 2 -19.933 0.492 3.717 1.00 3.82 N ATOM 22 CA VAL A 2 -18.784 1.314 3.240 1.00 3.44 C ATOM 23 C VAL A 2 -17.549 0.424 3.055 1.00 2.76 C ATOM 24 O VAL A 2 -17.248 -0.411 3.894 1.00 3.10 O ATOM 25 CB VAL A 2 -18.456 2.444 4.263 1.00 4.15 C ATOM 26 CG1 VAL A 2 -19.624 3.435 4.348 1.00 4.74 C ATOM 27 CG2 VAL A 2 -18.155 1.895 5.673 1.00 4.86 C ATOM 0 H VAL A 2 -20.286 0.727 4.645 1.00 3.82 H new ATOM 0 HA VAL A 2 -19.057 1.767 2.287 1.00 3.44 H new ATOM 0 HB VAL A 2 -17.559 2.946 3.901 1.00 4.15 H new ATOM 0 HG11 VAL A 2 -19.384 4.220 5.065 1.00 4.74 H new ATOM 0 HG12 VAL A 2 -19.796 3.880 3.368 1.00 4.74 H new ATOM 0 HG13 VAL A 2 -20.523 2.911 4.671 1.00 4.74 H new ATOM 0 HG21 VAL A 2 -17.933 2.723 6.346 1.00 4.86 H new ATOM 0 HG22 VAL A 2 -19.022 1.349 6.044 1.00 4.86 H new ATOM 0 HG23 VAL A 2 -17.297 1.225 5.627 1.00 4.86 H new ATOM 37 N ASP A 3 -16.885 0.658 1.957 1.00 2.27 N ATOM 38 CA ASP A 3 -15.669 -0.122 1.628 1.00 1.90 C ATOM 39 C ASP A 3 -14.498 0.362 2.475 1.00 1.72 C ATOM 40 O ASP A 3 -14.316 1.549 2.675 1.00 2.29 O ATOM 41 CB ASP A 3 -15.349 0.052 0.136 1.00 2.10 C ATOM 42 CG ASP A 3 -13.967 -0.548 -0.173 1.00 2.84 C ATOM 43 OD1 ASP A 3 -13.149 0.197 -0.691 1.00 3.54 O ATOM 44 OD2 ASP A 3 -13.790 -1.722 0.133 1.00 3.23 O ATOM 0 H ASP A 3 -17.140 1.366 1.268 1.00 2.27 H new ATOM 0 HA ASP A 3 -15.841 -1.177 1.841 1.00 1.90 H new ATOM 0 HB2 ASP A 3 -16.112 -0.438 -0.469 1.00 2.10 H new ATOM 0 HB3 ASP A 3 -15.364 1.109 -0.128 1.00 2.10 H new ATOM 49 N LYS A 4 -13.752 -0.597 2.943 1.00 1.46 N ATOM 50 CA LYS A 4 -12.569 -0.303 3.790 1.00 1.44 C ATOM 51 C LYS A 4 -11.401 -1.212 3.409 1.00 1.36 C ATOM 52 O LYS A 4 -10.281 -0.767 3.262 1.00 2.00 O ATOM 53 CB LYS A 4 -12.899 -0.531 5.273 1.00 1.72 C ATOM 54 CG LYS A 4 -14.042 0.386 5.770 1.00 2.36 C ATOM 55 CD LYS A 4 -14.291 0.140 7.274 1.00 2.90 C ATOM 56 CE LYS A 4 -14.776 -1.301 7.506 1.00 3.64 C ATOM 57 NZ LYS A 4 -14.949 -1.568 8.965 1.00 4.33 N ATOM 0 H LYS A 4 -13.917 -1.589 2.770 1.00 1.46 H new ATOM 0 HA LYS A 4 -12.295 0.740 3.629 1.00 1.44 H new ATOM 0 HB2 LYS A 4 -13.181 -1.573 5.424 1.00 1.72 H new ATOM 0 HB3 LYS A 4 -12.007 -0.352 5.873 1.00 1.72 H new ATOM 0 HG2 LYS A 4 -13.782 1.431 5.601 1.00 2.36 H new ATOM 0 HG3 LYS A 4 -14.952 0.188 5.204 1.00 2.36 H new ATOM 0 HD2 LYS A 4 -13.373 0.317 7.835 1.00 2.90 H new ATOM 0 HD3 LYS A 4 -15.034 0.845 7.647 1.00 2.90 H new ATOM 0 HE2 LYS A 4 -15.721 -1.461 6.987 1.00 3.64 H new ATOM 0 HE3 LYS A 4 -14.058 -2.005 7.084 1.00 3.64 H new ATOM 0 HZ1 LYS A 4 -15.277 -2.545 9.103 1.00 4.33 H new ATOM 0 HZ2 LYS A 4 -14.040 -1.436 9.452 1.00 4.33 H new ATOM 0 HZ3 LYS A 4 -15.651 -0.909 9.358 1.00 4.33 H new ATOM 71 N LYS A 5 -11.689 -2.482 3.249 1.00 1.08 N ATOM 72 CA LYS A 5 -10.624 -3.448 2.891 1.00 0.94 C ATOM 73 C LYS A 5 -10.098 -3.241 1.477 1.00 0.79 C ATOM 74 O LYS A 5 -8.901 -3.320 1.285 1.00 0.89 O ATOM 75 CB LYS A 5 -11.177 -4.892 3.045 1.00 1.10 C ATOM 76 CG LYS A 5 -10.070 -5.948 2.802 1.00 1.34 C ATOM 77 CD LYS A 5 -8.962 -5.821 3.869 1.00 1.57 C ATOM 78 CE LYS A 5 -7.811 -6.782 3.541 1.00 1.64 C ATOM 79 NZ LYS A 5 -6.705 -6.628 4.543 1.00 2.56 N ATOM 0 H LYS A 5 -12.621 -2.884 3.353 1.00 1.08 H new ATOM 0 HA LYS A 5 -9.785 -3.285 3.567 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -11.591 -5.020 4.045 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -11.993 -5.048 2.339 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -10.500 -6.949 2.833 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -9.643 -5.815 1.808 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -8.593 -4.796 3.903 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -9.367 -6.047 4.855 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -8.174 -7.810 3.544 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -7.434 -6.580 2.538 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -5.932 -7.284 4.310 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -6.349 -5.651 4.520 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -7.066 -6.842 5.494 1.00 2.56 H new ATOM 93 N VAL A 6 -10.964 -2.983 0.519 1.00 0.81 N ATOM 94 CA VAL A 6 -10.461 -2.782 -0.871 1.00 0.78 C ATOM 95 C VAL A 6 -9.541 -1.561 -0.883 1.00 0.60 C ATOM 96 O VAL A 6 -8.575 -1.546 -1.627 1.00 0.58 O ATOM 97 CB VAL A 6 -11.652 -2.587 -1.850 1.00 1.03 C ATOM 98 CG1 VAL A 6 -11.138 -2.356 -3.279 1.00 1.13 C ATOM 99 CG2 VAL A 6 -12.553 -3.836 -1.832 1.00 1.24 C ATOM 0 H VAL A 6 -11.974 -2.905 0.640 1.00 0.81 H new ATOM 0 HA VAL A 6 -9.903 -3.660 -1.198 1.00 0.78 H new ATOM 0 HB VAL A 6 -12.224 -1.716 -1.530 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -11.984 -2.221 -3.953 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -10.511 -1.464 -3.301 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -10.553 -3.218 -3.599 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -13.386 -3.694 -2.520 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -11.974 -4.707 -2.139 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -12.938 -3.993 -0.824 1.00 1.24 H new ATOM 109 N ALA A 7 -9.859 -0.583 -0.068 1.00 0.57 N ATOM 110 CA ALA A 7 -9.011 0.642 -0.004 1.00 0.47 C ATOM 111 C ALA A 7 -7.636 0.205 0.523 1.00 0.34 C ATOM 112 O ALA A 7 -6.619 0.584 -0.030 1.00 0.31 O ATOM 113 CB ALA A 7 -9.658 1.657 0.937 1.00 0.59 C ATOM 0 H ALA A 7 -10.668 -0.583 0.553 1.00 0.57 H new ATOM 0 HA ALA A 7 -8.908 1.113 -0.981 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -9.040 2.554 0.986 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -10.648 1.919 0.565 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -9.748 1.224 1.933 1.00 0.59 H new ATOM 119 N ASP A 8 -7.638 -0.574 1.578 1.00 0.37 N ATOM 120 CA ASP A 8 -6.363 -1.078 2.171 1.00 0.35 C ATOM 121 C ASP A 8 -5.629 -1.932 1.148 1.00 0.27 C ATOM 122 O ASP A 8 -4.433 -1.839 0.999 1.00 0.29 O ATOM 123 CB ASP A 8 -6.644 -1.949 3.416 1.00 0.50 C ATOM 124 CG ASP A 8 -7.160 -1.141 4.616 1.00 0.76 C ATOM 125 OD1 ASP A 8 -7.314 0.064 4.477 1.00 1.31 O ATOM 126 OD2 ASP A 8 -7.380 -1.781 5.637 1.00 1.20 O ATOM 0 H ASP A 8 -8.482 -0.885 2.059 1.00 0.37 H new ATOM 0 HA ASP A 8 -5.759 -0.218 2.459 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -7.377 -2.713 3.159 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -5.729 -2.468 3.702 1.00 0.50 H new ATOM 131 N LYS A 9 -6.384 -2.750 0.468 1.00 0.31 N ATOM 132 CA LYS A 9 -5.849 -3.666 -0.576 1.00 0.38 C ATOM 133 C LYS A 9 -5.196 -2.908 -1.745 1.00 0.38 C ATOM 134 O LYS A 9 -4.583 -3.522 -2.602 1.00 0.59 O ATOM 135 CB LYS A 9 -7.022 -4.546 -1.080 1.00 0.57 C ATOM 136 CG LYS A 9 -6.545 -5.668 -2.032 1.00 1.33 C ATOM 137 CD LYS A 9 -7.766 -6.455 -2.537 1.00 1.80 C ATOM 138 CE LYS A 9 -7.340 -7.526 -3.551 1.00 2.26 C ATOM 139 NZ LYS A 9 -6.699 -6.909 -4.754 1.00 2.79 N ATOM 0 H LYS A 9 -7.393 -2.822 0.601 1.00 0.31 H new ATOM 0 HA LYS A 9 -5.062 -4.281 -0.140 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -7.534 -4.990 -0.226 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -7.749 -3.919 -1.596 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -6.000 -5.240 -2.873 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -5.857 -6.335 -1.512 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -8.275 -6.926 -1.696 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -8.479 -5.772 -2.999 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -6.643 -8.219 -3.080 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -8.210 -8.107 -3.857 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -6.684 -7.599 -5.532 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -7.242 -6.071 -5.045 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -5.725 -6.627 -4.522 1.00 2.79 H new ATOM 153 N VAL A 10 -5.333 -1.607 -1.773 1.00 0.31 N ATOM 154 CA VAL A 10 -4.724 -0.819 -2.874 1.00 0.38 C ATOM 155 C VAL A 10 -3.829 0.293 -2.328 1.00 0.38 C ATOM 156 O VAL A 10 -2.678 0.395 -2.707 1.00 0.51 O ATOM 157 CB VAL A 10 -5.839 -0.199 -3.748 1.00 0.44 C ATOM 158 CG1 VAL A 10 -5.210 0.612 -4.900 1.00 0.66 C ATOM 159 CG2 VAL A 10 -6.718 -1.304 -4.348 1.00 0.57 C ATOM 0 H VAL A 10 -5.842 -1.060 -1.078 1.00 0.31 H new ATOM 0 HA VAL A 10 -4.111 -1.491 -3.474 1.00 0.38 H new ATOM 0 HB VAL A 10 -6.447 0.453 -3.121 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -6.000 1.047 -5.513 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -4.590 1.409 -4.488 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -4.595 -0.045 -5.514 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -7.499 -0.855 -4.961 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -6.105 -1.961 -4.965 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -7.175 -1.882 -3.545 1.00 0.57 H new ATOM 169 N LEU A 11 -4.372 1.088 -1.451 1.00 0.32 N ATOM 170 CA LEU A 11 -3.603 2.211 -0.862 1.00 0.40 C ATOM 171 C LEU A 11 -2.539 1.708 0.105 1.00 0.42 C ATOM 172 O LEU A 11 -1.361 1.937 -0.112 1.00 0.51 O ATOM 173 CB LEU A 11 -4.597 3.154 -0.135 1.00 0.45 C ATOM 174 CG LEU A 11 -3.877 4.239 0.708 1.00 0.56 C ATOM 175 CD1 LEU A 11 -3.099 5.210 -0.193 1.00 0.66 C ATOM 176 CD2 LEU A 11 -4.917 5.003 1.529 1.00 0.65 C ATOM 0 H LEU A 11 -5.331 1.004 -1.114 1.00 0.32 H new ATOM 0 HA LEU A 11 -3.085 2.750 -1.656 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -5.239 3.637 -0.871 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -5.244 2.564 0.514 1.00 0.45 H new ATOM 0 HG LEU A 11 -3.162 3.755 1.373 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -2.604 5.960 0.423 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -2.352 4.658 -0.763 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -3.789 5.702 -0.879 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -4.420 5.768 2.125 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -5.635 5.475 0.858 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -5.439 4.311 2.190 1.00 0.65 H new ATOM 188 N LEU A 12 -2.977 1.032 1.137 1.00 0.41 N ATOM 189 CA LEU A 12 -2.016 0.508 2.145 1.00 0.48 C ATOM 190 C LEU A 12 -1.169 -0.619 1.581 1.00 0.50 C ATOM 191 O LEU A 12 0.028 -0.615 1.762 1.00 0.60 O ATOM 192 CB LEU A 12 -2.784 0.003 3.388 1.00 0.57 C ATOM 193 CG LEU A 12 -3.497 1.142 4.156 1.00 0.94 C ATOM 194 CD1 LEU A 12 -4.159 0.551 5.410 1.00 1.57 C ATOM 195 CD2 LEU A 12 -2.486 2.224 4.589 1.00 1.60 C ATOM 0 H LEU A 12 -3.958 0.822 1.322 1.00 0.41 H new ATOM 0 HA LEU A 12 -1.350 1.324 2.424 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -3.522 -0.737 3.078 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -2.089 -0.502 4.059 1.00 0.57 H new ATOM 0 HG LEU A 12 -4.241 1.598 3.503 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -4.666 1.343 5.962 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -4.884 -0.207 5.115 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -3.397 0.097 6.044 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -3.008 3.015 5.127 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -1.733 1.779 5.239 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -2.002 2.643 3.707 1.00 1.60 H new ATOM 207 N LEU A 13 -1.785 -1.551 0.912 1.00 0.46 N ATOM 208 CA LEU A 13 -1.050 -2.698 0.318 1.00 0.56 C ATOM 209 C LEU A 13 0.116 -2.201 -0.545 1.00 0.72 C ATOM 210 O LEU A 13 1.231 -2.681 -0.422 1.00 1.31 O ATOM 211 CB LEU A 13 -2.032 -3.548 -0.535 1.00 0.57 C ATOM 212 CG LEU A 13 -1.996 -5.049 -0.139 1.00 0.58 C ATOM 213 CD1 LEU A 13 -2.906 -5.852 -1.086 1.00 1.04 C ATOM 214 CD2 LEU A 13 -0.565 -5.611 -0.245 1.00 0.98 C ATOM 0 H LEU A 13 -2.792 -1.565 0.749 1.00 0.46 H new ATOM 0 HA LEU A 13 -0.639 -3.314 1.118 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -3.045 -3.165 -0.412 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -1.778 -3.445 -1.590 1.00 0.57 H new ATOM 0 HG LEU A 13 -2.341 -5.137 0.891 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -2.881 -6.906 -0.808 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -3.928 -5.481 -1.010 1.00 1.04 H new ATOM 0 HD13 LEU A 13 -2.554 -5.739 -2.111 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -0.566 -6.664 0.037 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -0.210 -5.511 -1.271 1.00 0.98 H new ATOM 0 HD23 LEU A 13 0.094 -5.057 0.423 1.00 0.98 H new ATOM 226 N LYS A 14 -0.164 -1.244 -1.398 1.00 0.52 N ATOM 227 CA LYS A 14 0.911 -0.703 -2.273 1.00 0.60 C ATOM 228 C LYS A 14 1.867 0.115 -1.406 1.00 0.63 C ATOM 229 O LYS A 14 3.061 0.100 -1.636 1.00 0.81 O ATOM 230 CB LYS A 14 0.273 0.166 -3.367 1.00 0.64 C ATOM 231 CG LYS A 14 1.339 0.647 -4.374 1.00 1.24 C ATOM 232 CD LYS A 14 0.674 1.365 -5.560 1.00 1.72 C ATOM 233 CE LYS A 14 -0.238 0.428 -6.371 1.00 1.89 C ATOM 234 NZ LYS A 14 0.505 -0.787 -6.809 1.00 2.51 N ATOM 0 H LYS A 14 -1.084 -0.821 -1.522 1.00 0.52 H new ATOM 0 HA LYS A 14 1.469 -1.506 -2.755 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -0.496 -0.404 -3.889 1.00 0.64 H new ATOM 0 HB3 LYS A 14 -0.220 1.026 -2.914 1.00 0.64 H new ATOM 0 HG2 LYS A 14 2.038 1.321 -3.879 1.00 1.24 H new ATOM 0 HG3 LYS A 14 1.918 -0.204 -4.734 1.00 1.24 H new ATOM 0 HD2 LYS A 14 0.090 2.208 -5.191 1.00 1.72 H new ATOM 0 HD3 LYS A 14 1.445 1.774 -6.213 1.00 1.72 H new ATOM 0 HE2 LYS A 14 -1.097 0.136 -5.766 1.00 1.89 H new ATOM 0 HE3 LYS A 14 -0.626 0.956 -7.242 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 -0.050 -1.293 -7.529 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 1.422 -0.507 -7.212 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 0.663 -1.411 -5.992 1.00 2.51 H new ATOM 248 N GLN A 15 1.318 0.810 -0.437 1.00 0.57 N ATOM 249 CA GLN A 15 2.144 1.646 0.482 1.00 0.63 C ATOM 250 C GLN A 15 3.205 0.756 1.132 1.00 0.54 C ATOM 251 O GLN A 15 4.342 1.154 1.253 1.00 0.50 O ATOM 252 CB GLN A 15 1.247 2.267 1.574 1.00 0.74 C ATOM 253 CG GLN A 15 1.809 3.625 2.048 1.00 0.89 C ATOM 254 CD GLN A 15 1.621 4.719 0.995 1.00 0.95 C ATOM 255 OE1 GLN A 15 0.784 4.529 0.010 1.00 1.36 O flip ATOM 256 NE2 GLN A 15 2.238 5.764 1.069 1.00 1.00 N flip ATOM 0 H GLN A 15 0.317 0.831 -0.244 1.00 0.57 H new ATOM 0 HA GLN A 15 2.623 2.449 -0.078 1.00 0.63 H new ATOM 0 HB2 GLN A 15 0.237 2.403 1.186 1.00 0.74 H new ATOM 0 HB3 GLN A 15 1.174 1.584 2.421 1.00 0.74 H new ATOM 0 HG2 GLN A 15 1.312 3.921 2.972 1.00 0.89 H new ATOM 0 HG3 GLN A 15 2.870 3.519 2.276 1.00 0.89 H new ATOM 0 HE21 GLN A 15 2.892 5.917 1.836 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.101 6.488 0.364 1.00 1.00 H new ATOM 265 N LEU A 16 2.799 -0.420 1.543 1.00 0.56 N ATOM 266 CA LEU A 16 3.743 -1.385 2.189 1.00 0.54 C ATOM 267 C LEU A 16 4.903 -1.677 1.225 1.00 0.43 C ATOM 268 O LEU A 16 6.058 -1.677 1.610 1.00 0.46 O ATOM 269 CB LEU A 16 3.009 -2.706 2.520 1.00 0.64 C ATOM 270 CG LEU A 16 1.766 -2.509 3.416 1.00 0.91 C ATOM 271 CD1 LEU A 16 1.046 -3.851 3.591 1.00 1.35 C ATOM 272 CD2 LEU A 16 2.141 -1.935 4.783 1.00 1.28 C ATOM 0 H LEU A 16 1.840 -0.757 1.457 1.00 0.56 H new ATOM 0 HA LEU A 16 4.125 -0.949 3.112 1.00 0.54 H new ATOM 0 HB2 LEU A 16 2.705 -3.187 1.590 1.00 0.64 H new ATOM 0 HB3 LEU A 16 3.703 -3.384 3.018 1.00 0.64 H new ATOM 0 HG LEU A 16 1.104 -1.793 2.928 1.00 0.91 H new ATOM 0 HD11 LEU A 16 0.169 -3.714 4.223 1.00 1.35 H new ATOM 0 HD12 LEU A 16 0.736 -4.227 2.616 1.00 1.35 H new ATOM 0 HD13 LEU A 16 1.721 -4.568 4.058 1.00 1.35 H new ATOM 0 HD21 LEU A 16 1.241 -1.811 5.385 1.00 1.28 H new ATOM 0 HD22 LEU A 16 2.824 -2.617 5.289 1.00 1.28 H new ATOM 0 HD23 LEU A 16 2.626 -0.968 4.651 1.00 1.28 H new ATOM 284 N ARG A 17 4.549 -1.929 -0.014 1.00 0.43 N ATOM 285 CA ARG A 17 5.567 -2.222 -1.068 1.00 0.45 C ATOM 286 C ARG A 17 6.463 -0.988 -1.232 1.00 0.36 C ATOM 287 O ARG A 17 7.673 -1.102 -1.324 1.00 0.36 O ATOM 288 CB ARG A 17 4.867 -2.523 -2.396 1.00 0.68 C ATOM 289 CG ARG A 17 3.866 -3.697 -2.323 1.00 1.16 C ATOM 290 CD ARG A 17 4.569 -5.070 -2.232 1.00 1.67 C ATOM 291 NE ARG A 17 5.166 -5.277 -0.877 1.00 2.32 N ATOM 292 CZ ARG A 17 5.861 -6.355 -0.577 1.00 3.04 C ATOM 293 NH1 ARG A 17 6.071 -7.273 -1.484 1.00 3.36 N ATOM 294 NH2 ARG A 17 6.331 -6.495 0.633 1.00 3.96 N ATOM 0 H ARG A 17 3.583 -1.944 -0.341 1.00 0.43 H new ATOM 0 HA ARG A 17 6.163 -3.087 -0.779 1.00 0.45 H new ATOM 0 HB2 ARG A 17 4.340 -1.629 -2.729 1.00 0.68 H new ATOM 0 HB3 ARG A 17 5.621 -2.748 -3.150 1.00 0.68 H new ATOM 0 HG2 ARG A 17 3.219 -3.565 -1.455 1.00 1.16 H new ATOM 0 HG3 ARG A 17 3.225 -3.679 -3.204 1.00 1.16 H new ATOM 0 HD2 ARG A 17 3.853 -5.864 -2.443 1.00 1.67 H new ATOM 0 HD3 ARG A 17 5.349 -5.134 -2.991 1.00 1.67 H new ATOM 0 HE ARG A 17 5.031 -4.561 -0.163 1.00 2.32 H new ATOM 0 HH11 ARG A 17 5.696 -7.155 -2.425 1.00 3.36 H new ATOM 0 HH12 ARG A 17 6.609 -8.107 -1.250 1.00 3.36 H new ATOM 0 HH21 ARG A 17 6.158 -5.774 1.334 1.00 3.96 H new ATOM 0 HH22 ARG A 17 6.871 -7.325 0.878 1.00 3.96 H new ATOM 308 N ILE A 18 5.830 0.158 -1.270 1.00 0.37 N ATOM 309 CA ILE A 18 6.562 1.448 -1.416 1.00 0.38 C ATOM 310 C ILE A 18 7.525 1.632 -0.241 1.00 0.28 C ATOM 311 O ILE A 18 8.693 1.885 -0.450 1.00 0.32 O ATOM 312 CB ILE A 18 5.539 2.623 -1.465 1.00 0.52 C ATOM 313 CG1 ILE A 18 4.717 2.530 -2.774 1.00 0.66 C ATOM 314 CG2 ILE A 18 6.281 3.974 -1.404 1.00 0.60 C ATOM 315 CD1 ILE A 18 3.604 3.590 -2.821 1.00 0.83 C ATOM 0 H ILE A 18 4.816 0.252 -1.204 1.00 0.37 H new ATOM 0 HA ILE A 18 7.137 1.439 -2.342 1.00 0.38 H new ATOM 0 HB ILE A 18 4.868 2.555 -0.609 1.00 0.52 H new ATOM 0 HG12 ILE A 18 5.379 2.659 -3.630 1.00 0.66 H new ATOM 0 HG13 ILE A 18 4.277 1.536 -2.858 1.00 0.66 H new ATOM 0 HG21 ILE A 18 5.557 4.788 -1.439 1.00 0.60 H new ATOM 0 HG22 ILE A 18 6.851 4.034 -0.477 1.00 0.60 H new ATOM 0 HG23 ILE A 18 6.960 4.055 -2.253 1.00 0.60 H new ATOM 0 HD11 ILE A 18 3.049 3.494 -3.754 1.00 0.83 H new ATOM 0 HD12 ILE A 18 2.927 3.444 -1.979 1.00 0.83 H new ATOM 0 HD13 ILE A 18 4.046 4.585 -2.763 1.00 0.83 H new ATOM 327 N MET A 19 7.026 1.511 0.962 1.00 0.29 N ATOM 328 CA MET A 19 7.877 1.670 2.174 1.00 0.37 C ATOM 329 C MET A 19 9.030 0.670 2.127 1.00 0.36 C ATOM 330 O MET A 19 10.147 1.018 2.456 1.00 0.46 O ATOM 331 CB MET A 19 7.028 1.442 3.443 1.00 0.57 C ATOM 332 CG MET A 19 5.979 2.549 3.618 1.00 1.08 C ATOM 333 SD MET A 19 6.614 4.243 3.580 1.00 2.26 S ATOM 334 CE MET A 19 7.719 4.191 5.013 1.00 2.74 C ATOM 0 H MET A 19 6.046 1.305 1.156 1.00 0.29 H new ATOM 0 HA MET A 19 8.284 2.681 2.199 1.00 0.37 H new ATOM 0 HB2 MET A 19 6.531 0.474 3.382 1.00 0.57 H new ATOM 0 HB3 MET A 19 7.678 1.412 4.318 1.00 0.57 H new ATOM 0 HG2 MET A 19 5.231 2.443 2.832 1.00 1.08 H new ATOM 0 HG3 MET A 19 5.468 2.393 4.568 1.00 1.08 H new ATOM 0 HE1 MET A 19 8.088 5.195 5.224 1.00 2.74 H new ATOM 0 HE2 MET A 19 7.174 3.815 5.879 1.00 2.74 H new ATOM 0 HE3 MET A 19 8.561 3.532 4.800 1.00 2.74 H new ATOM 344 N ARG A 20 8.733 -0.547 1.727 1.00 0.38 N ATOM 345 CA ARG A 20 9.789 -1.598 1.633 1.00 0.56 C ATOM 346 C ARG A 20 10.879 -1.114 0.668 1.00 0.59 C ATOM 347 O ARG A 20 12.054 -1.287 0.927 1.00 0.78 O ATOM 348 CB ARG A 20 9.132 -2.903 1.133 1.00 0.66 C ATOM 349 CG ARG A 20 10.168 -4.044 1.023 1.00 1.10 C ATOM 350 CD ARG A 20 9.441 -5.353 0.656 1.00 1.64 C ATOM 351 NE ARG A 20 10.442 -6.456 0.496 1.00 2.22 N ATOM 352 CZ ARG A 20 11.156 -6.619 -0.599 1.00 2.98 C ATOM 353 NH1 ARG A 20 10.970 -5.833 -1.625 1.00 3.39 N ATOM 354 NH2 ARG A 20 12.044 -7.572 -0.625 1.00 3.85 N ATOM 0 H ARG A 20 7.797 -0.854 1.461 1.00 0.38 H new ATOM 0 HA ARG A 20 10.249 -1.788 2.603 1.00 0.56 H new ATOM 0 HB2 ARG A 20 8.335 -3.197 1.816 1.00 0.66 H new ATOM 0 HB3 ARG A 20 8.671 -2.732 0.160 1.00 0.66 H new ATOM 0 HG2 ARG A 20 10.914 -3.803 0.265 1.00 1.10 H new ATOM 0 HG3 ARG A 20 10.700 -4.161 1.967 1.00 1.10 H new ATOM 0 HD2 ARG A 20 8.721 -5.611 1.433 1.00 1.64 H new ATOM 0 HD3 ARG A 20 8.879 -5.222 -0.268 1.00 1.64 H new ATOM 0 HE ARG A 20 10.576 -7.109 1.268 1.00 2.22 H new ATOM 0 HH11 ARG A 20 10.271 -5.092 -1.579 1.00 3.39 H new ATOM 0 HH12 ARG A 20 11.524 -5.960 -2.472 1.00 3.39 H new ATOM 0 HH21 ARG A 20 12.173 -8.171 0.190 1.00 3.85 H new ATOM 0 HH22 ARG A 20 12.610 -7.719 -1.461 1.00 3.85 H new ATOM 368 N LEU A 21 10.432 -0.534 -0.419 1.00 0.49 N ATOM 369 CA LEU A 21 11.371 -0.001 -1.454 1.00 0.64 C ATOM 370 C LEU A 21 12.207 1.131 -0.841 1.00 0.72 C ATOM 371 O LEU A 21 13.406 1.206 -1.045 1.00 0.93 O ATOM 372 CB LEU A 21 10.522 0.504 -2.647 1.00 0.66 C ATOM 373 CG LEU A 21 11.362 0.860 -3.907 1.00 1.10 C ATOM 374 CD1 LEU A 21 10.433 0.867 -5.131 1.00 1.78 C ATOM 375 CD2 LEU A 21 11.983 2.267 -3.785 1.00 1.90 C ATOM 0 H LEU A 21 9.443 -0.406 -0.635 1.00 0.49 H new ATOM 0 HA LEU A 21 12.059 -0.771 -1.804 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.793 -0.261 -2.912 1.00 0.66 H new ATOM 0 HB3 LEU A 21 9.961 1.385 -2.335 1.00 0.66 H new ATOM 0 HG LEU A 21 12.158 0.122 -4.006 1.00 1.10 H new ATOM 0 HD11 LEU A 21 11.008 1.115 -6.023 1.00 1.78 H new ATOM 0 HD12 LEU A 21 9.983 -0.118 -5.252 1.00 1.78 H new ATOM 0 HD13 LEU A 21 9.648 1.609 -4.988 1.00 1.78 H new ATOM 0 HD21 LEU A 21 12.564 2.487 -4.681 1.00 1.90 H new ATOM 0 HD22 LEU A 21 11.190 3.007 -3.676 1.00 1.90 H new ATOM 0 HD23 LEU A 21 12.635 2.303 -2.912 1.00 1.90 H new ATOM 387 N LEU A 22 11.533 1.991 -0.121 1.00 0.62 N ATOM 388 CA LEU A 22 12.208 3.144 0.540 1.00 0.77 C ATOM 389 C LEU A 22 13.244 2.682 1.573 1.00 0.88 C ATOM 390 O LEU A 22 14.341 3.211 1.623 1.00 1.10 O ATOM 391 CB LEU A 22 11.162 4.031 1.250 1.00 0.76 C ATOM 392 CG LEU A 22 10.052 4.568 0.314 1.00 1.00 C ATOM 393 CD1 LEU A 22 9.115 5.480 1.113 1.00 1.43 C ATOM 394 CD2 LEU A 22 10.632 5.324 -0.883 1.00 1.33 C ATOM 0 H LEU A 22 10.527 1.940 0.038 1.00 0.62 H new ATOM 0 HA LEU A 22 12.721 3.709 -0.238 1.00 0.77 H new ATOM 0 HB2 LEU A 22 10.700 3.457 2.053 1.00 0.76 H new ATOM 0 HB3 LEU A 22 11.672 4.875 1.714 1.00 0.76 H new ATOM 0 HG LEU A 22 9.496 3.717 -0.080 1.00 1.00 H new ATOM 0 HD11 LEU A 22 8.332 5.861 0.458 1.00 1.43 H new ATOM 0 HD12 LEU A 22 8.663 4.914 1.928 1.00 1.43 H new ATOM 0 HD13 LEU A 22 9.683 6.315 1.523 1.00 1.43 H new ATOM 0 HD21 LEU A 22 9.820 5.684 -1.514 1.00 1.33 H new ATOM 0 HD22 LEU A 22 11.219 6.171 -0.529 1.00 1.33 H new ATOM 0 HD23 LEU A 22 11.271 4.656 -1.460 1.00 1.33 H new ATOM 406 N THR A 23 12.867 1.722 2.380 1.00 0.81 N ATOM 407 CA THR A 23 13.799 1.205 3.416 1.00 1.02 C ATOM 408 C THR A 23 14.952 0.403 2.828 1.00 1.23 C ATOM 409 O THR A 23 14.753 -0.550 2.101 1.00 1.86 O ATOM 410 CB THR A 23 13.028 0.308 4.420 1.00 1.02 C ATOM 411 OG1 THR A 23 12.232 -0.629 3.693 1.00 1.14 O ATOM 412 CG2 THR A 23 12.075 1.147 5.276 1.00 1.02 C ATOM 0 H THR A 23 11.950 1.276 2.362 1.00 0.81 H new ATOM 0 HA THR A 23 14.221 2.076 3.918 1.00 1.02 H new ATOM 0 HB THR A 23 13.756 -0.194 5.057 1.00 1.02 H new ATOM 0 HG1 THR A 23 12.556 -0.687 2.770 1.00 1.14 H new ATOM 0 HG21 THR A 23 11.545 0.498 5.973 1.00 1.02 H new ATOM 0 HG22 THR A 23 12.645 1.890 5.834 1.00 1.02 H new ATOM 0 HG23 THR A 23 11.356 1.652 4.631 1.00 1.02 H new ATOM 420 N ARG A 24 16.146 0.815 3.181 1.00 1.49 N ATOM 421 CA ARG A 24 17.366 0.119 2.683 1.00 1.71 C ATOM 422 C ARG A 24 17.773 -0.977 3.677 1.00 1.81 C ATOM 423 O ARG A 24 18.940 -1.165 3.959 1.00 2.14 O ATOM 424 CB ARG A 24 18.543 1.128 2.528 1.00 2.04 C ATOM 425 CG ARG A 24 18.532 1.853 1.175 1.00 2.31 C ATOM 426 CD ARG A 24 17.345 2.813 1.057 1.00 2.49 C ATOM 427 NE ARG A 24 17.438 3.528 -0.258 1.00 2.92 N ATOM 428 CZ ARG A 24 18.276 4.512 -0.495 1.00 3.63 C ATOM 429 NH1 ARG A 24 19.079 4.918 0.454 1.00 4.05 N ATOM 430 NH2 ARG A 24 18.280 5.053 -1.685 1.00 4.38 N ATOM 0 H ARG A 24 16.325 1.608 3.796 1.00 1.49 H new ATOM 0 HA ARG A 24 17.144 -0.322 1.711 1.00 1.71 H new ATOM 0 HB2 ARG A 24 18.492 1.865 3.330 1.00 2.04 H new ATOM 0 HB3 ARG A 24 19.488 0.597 2.643 1.00 2.04 H new ATOM 0 HG2 ARG A 24 19.462 2.408 1.052 1.00 2.31 H new ATOM 0 HG3 ARG A 24 18.489 1.120 0.370 1.00 2.31 H new ATOM 0 HD2 ARG A 24 16.406 2.264 1.124 1.00 2.49 H new ATOM 0 HD3 ARG A 24 17.354 3.529 1.879 1.00 2.49 H new ATOM 0 HE ARG A 24 16.816 3.234 -1.011 1.00 2.92 H new ATOM 0 HH11 ARG A 24 19.052 4.471 1.371 1.00 4.05 H new ATOM 0 HH12 ARG A 24 19.732 5.681 0.278 1.00 4.05 H new ATOM 0 HH21 ARG A 24 17.642 4.710 -2.403 1.00 4.38 H new ATOM 0 HH22 ARG A 24 18.921 5.818 -1.895 1.00 4.38 H new ATOM 444 N LEU A 25 16.789 -1.670 4.177 1.00 1.70 N ATOM 445 CA LEU A 25 17.029 -2.767 5.145 1.00 1.94 C ATOM 446 C LEU A 25 15.833 -3.737 5.098 1.00 2.34 C ATOM 447 O LEU A 25 14.998 -3.541 4.223 1.00 2.75 O ATOM 448 CB LEU A 25 17.210 -2.202 6.589 1.00 2.24 C ATOM 449 CG LEU A 25 15.943 -1.548 7.188 1.00 2.53 C ATOM 450 CD1 LEU A 25 16.084 -1.523 8.722 1.00 3.18 C ATOM 451 CD2 LEU A 25 15.800 -0.102 6.696 1.00 2.94 C ATOM 452 OXT LEU A 25 15.802 -4.629 5.932 1.00 2.85 O ATOM 0 H LEU A 25 15.807 -1.516 3.948 1.00 1.70 H new ATOM 0 HA LEU A 25 17.945 -3.293 4.876 1.00 1.94 H new ATOM 0 HB2 LEU A 25 17.529 -3.012 7.245 1.00 2.24 H new ATOM 0 HB3 LEU A 25 18.013 -1.465 6.579 1.00 2.24 H new ATOM 0 HG LEU A 25 15.068 -2.121 6.880 1.00 2.53 H new ATOM 0 HD11 LEU A 25 15.198 -1.064 9.161 1.00 3.18 H new ATOM 0 HD12 LEU A 25 16.188 -2.542 9.094 1.00 3.18 H new ATOM 0 HD13 LEU A 25 16.966 -0.945 8.997 1.00 3.18 H new ATOM 0 HD21 LEU A 25 14.903 0.342 7.128 1.00 2.94 H new ATOM 0 HD22 LEU A 25 16.673 0.474 7.001 1.00 2.94 H new ATOM 0 HD23 LEU A 25 15.722 -0.094 5.609 1.00 2.94 H new TER 464 LEU A 25