USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=7 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 X(o=0,f=-0.032) USER MOD Single : A 1 HIS N :NH3+ 138:sc= 0.0124 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -157:sc= -0.107 (180deg=-0.656) USER MOD Single : A 5 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0263) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0162 (180deg=-0.196) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.042 F(o=-1.1!,f=-0.042) USER MOD Single : A 19 MET CE :methyl -147:sc= 0 (180deg=-0.426) USER MOD Single : A 23 THR OG1 : rot -83:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.390 5.267 4.589 1.00 5.53 N ATOM 2 CA HIS A 1 -14.881 5.273 3.183 1.00 4.99 C ATOM 3 C HIS A 1 -15.519 4.109 2.414 1.00 4.12 C ATOM 4 O HIS A 1 -15.544 3.002 2.923 1.00 4.17 O ATOM 5 CB HIS A 1 -13.343 5.103 3.146 1.00 5.51 C ATOM 6 CG HIS A 1 -12.617 6.419 3.460 1.00 6.27 C ATOM 7 ND1 HIS A 1 -12.656 7.495 2.697 1.00 6.69 N ATOM 8 CD2 HIS A 1 -11.799 6.756 4.536 1.00 7.01 C ATOM 9 CE1 HIS A 1 -11.937 8.455 3.211 1.00 7.57 C ATOM 10 NE2 HIS A 1 -11.426 7.998 4.319 1.00 7.76 N ATOM 0 H1 HIS A 1 -14.605 5.462 5.243 1.00 5.53 H new ATOM 0 H2 HIS A 1 -16.120 5.999 4.697 1.00 5.53 H new ATOM 0 H3 HIS A 1 -15.799 4.336 4.806 1.00 5.53 H new ATOM 0 HA HIS A 1 -15.141 6.229 2.728 1.00 4.99 H new ATOM 0 HB2 HIS A 1 -13.044 4.342 3.867 1.00 5.51 H new ATOM 0 HB3 HIS A 1 -13.040 4.747 2.161 1.00 5.51 H new ATOM 0 HD2 HIS A 1 -11.528 6.129 5.373 1.00 7.01 H new ATOM 0 HE1 HIS A 1 -11.793 9.442 2.796 1.00 7.57 H new ATOM 0 HE2 HIS A 1 -10.816 8.534 4.937 1.00 7.76 H new ATOM 21 N VAL A 2 -16.003 4.397 1.225 1.00 3.82 N ATOM 22 CA VAL A 2 -16.645 3.334 0.403 1.00 3.44 C ATOM 23 C VAL A 2 -15.590 2.306 -0.007 1.00 2.76 C ATOM 24 O VAL A 2 -14.510 2.672 -0.433 1.00 3.10 O ATOM 25 CB VAL A 2 -17.303 3.967 -0.857 1.00 4.15 C ATOM 26 CG1 VAL A 2 -18.520 4.812 -0.439 1.00 4.74 C ATOM 27 CG2 VAL A 2 -16.318 4.857 -1.636 1.00 4.86 C ATOM 0 H VAL A 2 -15.978 5.322 0.795 1.00 3.82 H new ATOM 0 HA VAL A 2 -17.420 2.837 0.987 1.00 3.44 H new ATOM 0 HB VAL A 2 -17.612 3.150 -1.509 1.00 4.15 H new ATOM 0 HG11 VAL A 2 -18.978 5.253 -1.324 1.00 4.74 H new ATOM 0 HG12 VAL A 2 -19.247 4.177 0.067 1.00 4.74 H new ATOM 0 HG13 VAL A 2 -18.198 5.605 0.236 1.00 4.74 H new ATOM 0 HG21 VAL A 2 -16.819 5.278 -2.507 1.00 4.86 H new ATOM 0 HG22 VAL A 2 -15.970 5.665 -0.992 1.00 4.86 H new ATOM 0 HG23 VAL A 2 -15.466 4.259 -1.961 1.00 4.86 H new ATOM 37 N ASP A 3 -15.971 1.061 0.140 1.00 2.27 N ATOM 38 CA ASP A 3 -15.082 -0.092 -0.187 1.00 1.90 C ATOM 39 C ASP A 3 -13.726 0.093 0.510 1.00 1.72 C ATOM 40 O ASP A 3 -12.669 0.088 -0.093 1.00 2.29 O ATOM 41 CB ASP A 3 -14.898 -0.186 -1.718 1.00 2.10 C ATOM 42 CG ASP A 3 -16.150 -0.744 -2.413 1.00 2.84 C ATOM 43 OD1 ASP A 3 -16.021 -1.814 -2.989 1.00 3.54 O ATOM 44 OD2 ASP A 3 -17.173 -0.076 -2.333 1.00 3.23 O ATOM 0 H ASP A 3 -16.892 0.791 0.485 1.00 2.27 H new ATOM 0 HA ASP A 3 -15.534 -1.018 0.167 1.00 1.90 H new ATOM 0 HB2 ASP A 3 -14.671 0.802 -2.118 1.00 2.10 H new ATOM 0 HB3 ASP A 3 -14.043 -0.824 -1.942 1.00 2.10 H new ATOM 49 N LYS A 4 -13.808 0.251 1.811 1.00 1.46 N ATOM 50 CA LYS A 4 -12.586 0.442 2.641 1.00 1.44 C ATOM 51 C LYS A 4 -11.618 -0.732 2.520 1.00 1.36 C ATOM 52 O LYS A 4 -10.429 -0.527 2.411 1.00 2.00 O ATOM 53 CB LYS A 4 -12.999 0.651 4.128 1.00 1.72 C ATOM 54 CG LYS A 4 -13.911 -0.472 4.662 1.00 2.36 C ATOM 55 CD LYS A 4 -14.307 -0.158 6.117 1.00 2.90 C ATOM 56 CE LYS A 4 -15.401 -1.124 6.599 1.00 3.64 C ATOM 57 NZ LYS A 4 -16.633 -0.968 5.760 1.00 4.33 N ATOM 0 H LYS A 4 -14.683 0.255 2.335 1.00 1.46 H new ATOM 0 HA LYS A 4 -12.064 1.325 2.273 1.00 1.44 H new ATOM 0 HB2 LYS A 4 -12.102 0.707 4.744 1.00 1.72 H new ATOM 0 HB3 LYS A 4 -13.513 1.607 4.226 1.00 1.72 H new ATOM 0 HG2 LYS A 4 -14.803 -0.558 4.041 1.00 2.36 H new ATOM 0 HG3 LYS A 4 -13.394 -1.430 4.612 1.00 2.36 H new ATOM 0 HD2 LYS A 4 -13.433 -0.238 6.763 1.00 2.90 H new ATOM 0 HD3 LYS A 4 -14.664 0.869 6.189 1.00 2.90 H new ATOM 0 HE2 LYS A 4 -15.041 -2.151 6.542 1.00 3.64 H new ATOM 0 HE3 LYS A 4 -15.636 -0.926 7.645 1.00 3.64 H new ATOM 0 HZ1 LYS A 4 -17.461 -1.303 6.293 1.00 4.33 H new ATOM 0 HZ2 LYS A 4 -16.761 0.034 5.515 1.00 4.33 H new ATOM 0 HZ3 LYS A 4 -16.533 -1.528 4.889 1.00 4.33 H new ATOM 71 N LYS A 5 -12.134 -1.937 2.527 1.00 1.08 N ATOM 72 CA LYS A 5 -11.236 -3.125 2.415 1.00 0.94 C ATOM 73 C LYS A 5 -10.520 -3.060 1.060 1.00 0.79 C ATOM 74 O LYS A 5 -9.338 -3.330 0.966 1.00 0.89 O ATOM 75 CB LYS A 5 -12.080 -4.427 2.533 1.00 1.10 C ATOM 76 CG LYS A 5 -11.308 -5.520 3.307 1.00 1.34 C ATOM 77 CD LYS A 5 -10.040 -5.957 2.548 1.00 1.57 C ATOM 78 CE LYS A 5 -9.092 -6.693 3.495 1.00 1.64 C ATOM 79 NZ LYS A 5 -9.723 -7.919 4.083 1.00 2.56 N ATOM 0 H LYS A 5 -13.129 -2.147 2.605 1.00 1.08 H new ATOM 0 HA LYS A 5 -10.496 -3.126 3.216 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -13.019 -4.211 3.042 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -12.333 -4.792 1.538 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -11.033 -5.144 4.293 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -11.955 -6.383 3.464 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -10.310 -6.605 1.714 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -9.541 -5.085 2.125 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -8.188 -6.974 2.956 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -8.788 -6.021 4.298 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -9.003 -8.468 4.595 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -10.478 -7.639 4.741 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -10.126 -8.501 3.321 1.00 2.56 H new ATOM 93 N VAL A 6 -11.251 -2.697 0.034 1.00 0.81 N ATOM 94 CA VAL A 6 -10.643 -2.599 -1.323 1.00 0.78 C ATOM 95 C VAL A 6 -9.591 -1.488 -1.267 1.00 0.60 C ATOM 96 O VAL A 6 -8.521 -1.635 -1.829 1.00 0.58 O ATOM 97 CB VAL A 6 -11.720 -2.249 -2.369 1.00 1.03 C ATOM 98 CG1 VAL A 6 -11.093 -2.229 -3.777 1.00 1.13 C ATOM 99 CG2 VAL A 6 -12.867 -3.280 -2.339 1.00 1.24 C ATOM 0 H VAL A 6 -12.243 -2.465 0.081 1.00 0.81 H new ATOM 0 HA VAL A 6 -10.193 -3.549 -1.611 1.00 0.78 H new ATOM 0 HB VAL A 6 -12.123 -1.265 -2.129 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -11.858 -1.981 -4.513 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -10.301 -1.481 -3.812 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -10.676 -3.210 -4.004 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -13.616 -3.013 -3.085 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -12.471 -4.271 -2.560 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -13.326 -3.285 -1.350 1.00 1.24 H new ATOM 109 N ALA A 7 -9.935 -0.410 -0.602 1.00 0.57 N ATOM 110 CA ALA A 7 -8.994 0.739 -0.463 1.00 0.47 C ATOM 111 C ALA A 7 -7.718 0.259 0.249 1.00 0.34 C ATOM 112 O ALA A 7 -6.630 0.667 -0.110 1.00 0.31 O ATOM 113 CB ALA A 7 -9.681 1.855 0.338 1.00 0.59 C ATOM 0 H ALA A 7 -10.838 -0.280 -0.146 1.00 0.57 H new ATOM 0 HA ALA A 7 -8.721 1.130 -1.443 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -9.000 2.699 0.444 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -10.580 2.178 -0.186 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -9.951 1.481 1.325 1.00 0.59 H new ATOM 119 N ASP A 8 -7.875 -0.578 1.246 1.00 0.37 N ATOM 120 CA ASP A 8 -6.703 -1.121 1.993 1.00 0.35 C ATOM 121 C ASP A 8 -5.760 -1.783 1.001 1.00 0.27 C ATOM 122 O ASP A 8 -4.565 -1.560 1.052 1.00 0.29 O ATOM 123 CB ASP A 8 -7.143 -2.176 3.030 1.00 0.50 C ATOM 124 CG ASP A 8 -7.580 -1.549 4.360 1.00 0.76 C ATOM 125 OD1 ASP A 8 -8.449 -0.695 4.352 1.00 1.31 O ATOM 126 OD2 ASP A 8 -7.016 -1.970 5.355 1.00 1.20 O ATOM 0 H ASP A 8 -8.781 -0.911 1.577 1.00 0.37 H new ATOM 0 HA ASP A 8 -6.213 -0.300 2.516 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -7.966 -2.761 2.621 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -6.320 -2.867 3.211 1.00 0.50 H new ATOM 131 N LYS A 9 -6.341 -2.574 0.126 1.00 0.31 N ATOM 132 CA LYS A 9 -5.555 -3.299 -0.914 1.00 0.38 C ATOM 133 C LYS A 9 -4.989 -2.369 -2.000 1.00 0.38 C ATOM 134 O LYS A 9 -4.617 -2.823 -3.069 1.00 0.59 O ATOM 135 CB LYS A 9 -6.448 -4.379 -1.574 1.00 0.57 C ATOM 136 CG LYS A 9 -6.878 -5.484 -0.582 1.00 1.33 C ATOM 137 CD LYS A 9 -5.645 -6.184 0.029 1.00 1.80 C ATOM 138 CE LYS A 9 -6.054 -7.372 0.894 1.00 2.26 C ATOM 139 NZ LYS A 9 -6.636 -8.470 0.060 1.00 2.79 N ATOM 0 H LYS A 9 -7.346 -2.747 0.093 1.00 0.31 H new ATOM 0 HA LYS A 9 -4.703 -3.755 -0.410 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -7.336 -3.905 -1.991 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -5.908 -4.833 -2.405 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -7.485 -5.050 0.212 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -7.501 -6.217 -1.095 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -4.984 -6.523 -0.769 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -5.080 -5.471 0.630 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -5.187 -7.745 1.438 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -6.783 -7.050 1.638 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -6.670 -9.348 0.617 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -7.599 -8.209 -0.234 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -6.044 -8.617 -0.782 1.00 2.79 H new ATOM 153 N VAL A 10 -4.933 -1.097 -1.701 1.00 0.31 N ATOM 154 CA VAL A 10 -4.397 -0.100 -2.666 1.00 0.38 C ATOM 155 C VAL A 10 -3.557 0.932 -1.915 1.00 0.38 C ATOM 156 O VAL A 10 -2.441 1.210 -2.298 1.00 0.51 O ATOM 157 CB VAL A 10 -5.543 0.638 -3.394 1.00 0.44 C ATOM 158 CG1 VAL A 10 -4.953 1.576 -4.475 1.00 0.66 C ATOM 159 CG2 VAL A 10 -6.494 -0.362 -4.058 1.00 0.57 C ATOM 0 H VAL A 10 -5.242 -0.704 -0.812 1.00 0.31 H new ATOM 0 HA VAL A 10 -3.791 -0.630 -3.401 1.00 0.38 H new ATOM 0 HB VAL A 10 -6.100 1.221 -2.660 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -5.763 2.095 -4.987 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -4.295 2.306 -4.004 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -4.385 0.988 -5.196 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -7.294 0.178 -4.565 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -5.944 -0.961 -4.784 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -6.923 -1.016 -3.299 1.00 0.57 H new ATOM 169 N LEU A 11 -4.114 1.472 -0.866 1.00 0.32 N ATOM 170 CA LEU A 11 -3.402 2.493 -0.060 1.00 0.40 C ATOM 171 C LEU A 11 -2.329 1.873 0.824 1.00 0.42 C ATOM 172 O LEU A 11 -1.152 2.055 0.567 1.00 0.51 O ATOM 173 CB LEU A 11 -4.457 3.240 0.797 1.00 0.45 C ATOM 174 CG LEU A 11 -3.827 4.254 1.787 1.00 0.56 C ATOM 175 CD1 LEU A 11 -3.142 5.401 1.026 1.00 0.66 C ATOM 176 CD2 LEU A 11 -4.927 4.810 2.698 1.00 0.65 C ATOM 0 H LEU A 11 -5.049 1.242 -0.531 1.00 0.32 H new ATOM 0 HA LEU A 11 -2.888 3.186 -0.726 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -5.147 3.766 0.137 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -5.044 2.512 1.356 1.00 0.45 H new ATOM 0 HG LEU A 11 -3.071 3.747 2.387 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -2.706 6.101 1.739 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -2.356 4.996 0.388 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -3.877 5.920 0.411 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -4.493 5.524 3.398 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -5.683 5.309 2.092 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -5.388 3.993 3.253 1.00 0.65 H new ATOM 188 N LEU A 12 -2.763 1.157 1.828 1.00 0.41 N ATOM 189 CA LEU A 12 -1.815 0.509 2.775 1.00 0.48 C ATOM 190 C LEU A 12 -1.119 -0.696 2.159 1.00 0.50 C ATOM 191 O LEU A 12 0.080 -0.842 2.289 1.00 0.60 O ATOM 192 CB LEU A 12 -2.581 0.060 4.040 1.00 0.57 C ATOM 193 CG LEU A 12 -3.269 1.237 4.778 1.00 0.94 C ATOM 194 CD1 LEU A 12 -4.092 0.680 5.953 1.00 1.57 C ATOM 195 CD2 LEU A 12 -2.227 2.231 5.316 1.00 1.60 C ATOM 0 H LEU A 12 -3.749 0.993 2.033 1.00 0.41 H new ATOM 0 HA LEU A 12 -1.049 1.243 3.027 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -3.334 -0.677 3.760 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -1.889 -0.435 4.721 1.00 0.57 H new ATOM 0 HG LEU A 12 -3.916 1.761 4.075 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -4.579 1.502 6.478 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -4.848 -0.008 5.574 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -3.432 0.151 6.641 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -2.734 3.048 5.830 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -1.563 1.720 6.014 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -1.643 2.631 4.487 1.00 1.60 H new ATOM 207 N LEU A 13 -1.879 -1.526 1.499 1.00 0.46 N ATOM 208 CA LEU A 13 -1.329 -2.748 0.854 1.00 0.56 C ATOM 209 C LEU A 13 -0.166 -2.408 -0.062 1.00 0.72 C ATOM 210 O LEU A 13 0.854 -3.072 -0.040 1.00 1.31 O ATOM 211 CB LEU A 13 -2.479 -3.416 0.091 1.00 0.57 C ATOM 212 CG LEU A 13 -2.346 -4.936 -0.153 1.00 0.58 C ATOM 213 CD1 LEU A 13 -1.331 -5.261 -1.249 1.00 1.04 C ATOM 214 CD2 LEU A 13 -1.952 -5.649 1.154 1.00 0.98 C ATOM 0 H LEU A 13 -2.884 -1.403 1.378 1.00 0.46 H new ATOM 0 HA LEU A 13 -0.931 -3.433 1.603 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -3.403 -3.237 0.640 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -2.581 -2.922 -0.875 1.00 0.57 H new ATOM 0 HG LEU A 13 -3.318 -5.295 -0.491 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -1.274 -6.341 -1.383 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -1.643 -4.795 -2.184 1.00 1.04 H new ATOM 0 HD13 LEU A 13 -0.351 -4.878 -0.963 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -1.861 -6.720 0.971 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -0.998 -5.259 1.508 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -2.718 -5.474 1.909 1.00 0.98 H new ATOM 226 N LYS A 14 -0.343 -1.376 -0.845 1.00 0.52 N ATOM 227 CA LYS A 14 0.737 -0.968 -1.777 1.00 0.60 C ATOM 228 C LYS A 14 1.793 -0.209 -0.974 1.00 0.63 C ATOM 229 O LYS A 14 2.973 -0.351 -1.234 1.00 0.81 O ATOM 230 CB LYS A 14 0.137 -0.075 -2.881 1.00 0.64 C ATOM 231 CG LYS A 14 1.128 0.145 -4.048 1.00 1.24 C ATOM 232 CD LYS A 14 1.494 -1.174 -4.751 1.00 1.72 C ATOM 233 CE LYS A 14 0.252 -1.813 -5.385 1.00 1.89 C ATOM 234 NZ LYS A 14 0.608 -3.080 -6.094 1.00 2.51 N ATOM 0 H LYS A 14 -1.187 -0.803 -0.876 1.00 0.52 H new ATOM 0 HA LYS A 14 1.198 -1.835 -2.250 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -0.776 -0.533 -3.262 1.00 0.64 H new ATOM 0 HB3 LYS A 14 -0.143 0.889 -2.456 1.00 0.64 H new ATOM 0 HG2 LYS A 14 0.689 0.832 -4.772 1.00 1.24 H new ATOM 0 HG3 LYS A 14 2.034 0.618 -3.670 1.00 1.24 H new ATOM 0 HD2 LYS A 14 2.245 -0.987 -5.519 1.00 1.72 H new ATOM 0 HD3 LYS A 14 1.938 -1.864 -4.033 1.00 1.72 H new ATOM 0 HE2 LYS A 14 -0.490 -2.019 -4.614 1.00 1.89 H new ATOM 0 HE3 LYS A 14 -0.204 -1.114 -6.087 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 -0.248 -3.494 -6.515 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 1.299 -2.876 -6.844 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 1.021 -3.752 -5.417 1.00 2.51 H new ATOM 248 N GLN A 15 1.347 0.580 -0.021 1.00 0.57 N ATOM 249 CA GLN A 15 2.277 1.371 0.835 1.00 0.63 C ATOM 250 C GLN A 15 3.344 0.443 1.424 1.00 0.54 C ATOM 251 O GLN A 15 4.488 0.832 1.540 1.00 0.50 O ATOM 252 CB GLN A 15 1.519 2.039 1.995 1.00 0.74 C ATOM 253 CG GLN A 15 2.178 3.376 2.395 1.00 0.89 C ATOM 254 CD GLN A 15 1.860 4.502 1.408 1.00 0.95 C ATOM 255 OE1 GLN A 15 0.887 4.359 0.550 1.00 1.36 O flip ATOM 256 NE2 GLN A 15 2.497 5.537 1.421 1.00 1.00 N flip ATOM 0 H GLN A 15 0.359 0.707 0.199 1.00 0.57 H new ATOM 0 HA GLN A 15 2.738 2.141 0.216 1.00 0.63 H new ATOM 0 HB2 GLN A 15 0.483 2.214 1.703 1.00 0.74 H new ATOM 0 HB3 GLN A 15 1.500 1.369 2.854 1.00 0.74 H new ATOM 0 HG2 GLN A 15 1.838 3.662 3.390 1.00 0.89 H new ATOM 0 HG3 GLN A 15 3.258 3.242 2.454 1.00 0.89 H new ATOM 0 HE21 GLN A 15 3.259 5.658 2.088 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.269 6.284 0.765 1.00 1.00 H new ATOM 265 N LEU A 16 2.927 -0.745 1.793 1.00 0.56 N ATOM 266 CA LEU A 16 3.863 -1.754 2.372 1.00 0.54 C ATOM 267 C LEU A 16 5.087 -1.952 1.472 1.00 0.43 C ATOM 268 O LEU A 16 6.209 -1.951 1.947 1.00 0.46 O ATOM 269 CB LEU A 16 3.144 -3.111 2.546 1.00 0.64 C ATOM 270 CG LEU A 16 1.963 -3.054 3.546 1.00 0.91 C ATOM 271 CD1 LEU A 16 1.297 -4.432 3.616 1.00 1.35 C ATOM 272 CD2 LEU A 16 2.440 -2.636 4.945 1.00 1.28 C ATOM 0 H LEU A 16 1.960 -1.061 1.715 1.00 0.56 H new ATOM 0 HA LEU A 16 4.193 -1.381 3.342 1.00 0.54 H new ATOM 0 HB2 LEU A 16 2.775 -3.446 1.577 1.00 0.64 H new ATOM 0 HB3 LEU A 16 3.864 -3.855 2.887 1.00 0.64 H new ATOM 0 HG LEU A 16 1.247 -2.309 3.198 1.00 0.91 H new ATOM 0 HD11 LEU A 16 0.464 -4.398 4.319 1.00 1.35 H new ATOM 0 HD12 LEU A 16 0.927 -4.708 2.628 1.00 1.35 H new ATOM 0 HD13 LEU A 16 2.025 -5.171 3.951 1.00 1.35 H new ATOM 0 HD21 LEU A 16 1.589 -2.605 5.625 1.00 1.28 H new ATOM 0 HD22 LEU A 16 3.171 -3.357 5.311 1.00 1.28 H new ATOM 0 HD23 LEU A 16 2.899 -1.649 4.893 1.00 1.28 H new ATOM 284 N ARG A 17 4.847 -2.108 0.187 1.00 0.43 N ATOM 285 CA ARG A 17 6.003 -2.308 -0.727 1.00 0.45 C ATOM 286 C ARG A 17 6.588 -0.943 -1.096 1.00 0.36 C ATOM 287 O ARG A 17 7.766 -0.854 -1.385 1.00 0.36 O ATOM 288 CB ARG A 17 5.560 -3.090 -2.002 1.00 0.68 C ATOM 289 CG ARG A 17 4.602 -2.325 -2.914 1.00 1.16 C ATOM 290 CD ARG A 17 4.225 -3.195 -4.121 1.00 1.67 C ATOM 291 NE ARG A 17 5.417 -3.522 -4.967 1.00 2.32 N ATOM 292 CZ ARG A 17 5.408 -4.506 -5.842 1.00 3.04 C ATOM 293 NH1 ARG A 17 4.368 -5.293 -5.944 1.00 3.36 N ATOM 294 NH2 ARG A 17 6.446 -4.692 -6.613 1.00 3.96 N ATOM 0 H ARG A 17 3.926 -2.105 -0.251 1.00 0.43 H new ATOM 0 HA ARG A 17 6.769 -2.900 -0.226 1.00 0.45 H new ATOM 0 HB2 ARG A 17 6.448 -3.360 -2.574 1.00 0.68 H new ATOM 0 HB3 ARG A 17 5.083 -4.021 -1.695 1.00 0.68 H new ATOM 0 HG2 ARG A 17 3.705 -2.046 -2.361 1.00 1.16 H new ATOM 0 HG3 ARG A 17 5.069 -1.400 -3.253 1.00 1.16 H new ATOM 0 HD2 ARG A 17 3.763 -4.119 -3.773 1.00 1.67 H new ATOM 0 HD3 ARG A 17 3.482 -2.675 -4.726 1.00 1.67 H new ATOM 0 HE ARG A 17 6.264 -2.964 -4.862 1.00 2.32 H new ATOM 0 HH11 ARG A 17 3.557 -5.146 -5.343 1.00 3.36 H new ATOM 0 HH12 ARG A 17 4.368 -6.053 -6.624 1.00 3.36 H new ATOM 0 HH21 ARG A 17 7.256 -4.077 -6.535 1.00 3.96 H new ATOM 0 HH22 ARG A 17 6.446 -5.452 -7.293 1.00 3.96 H new ATOM 308 N ILE A 18 5.770 0.083 -1.084 1.00 0.37 N ATOM 309 CA ILE A 18 6.267 1.451 -1.419 1.00 0.38 C ATOM 310 C ILE A 18 7.342 1.847 -0.401 1.00 0.28 C ATOM 311 O ILE A 18 8.420 2.262 -0.789 1.00 0.32 O ATOM 312 CB ILE A 18 5.105 2.487 -1.368 1.00 0.52 C ATOM 313 CG1 ILE A 18 4.138 2.224 -2.544 1.00 0.66 C ATOM 314 CG2 ILE A 18 5.665 3.926 -1.476 1.00 0.60 C ATOM 315 CD1 ILE A 18 2.916 3.161 -2.518 1.00 0.83 C ATOM 0 H ILE A 18 4.777 0.029 -0.856 1.00 0.37 H new ATOM 0 HA ILE A 18 6.680 1.443 -2.428 1.00 0.38 H new ATOM 0 HB ILE A 18 4.576 2.384 -0.420 1.00 0.52 H new ATOM 0 HG12 ILE A 18 4.672 2.353 -3.486 1.00 0.66 H new ATOM 0 HG13 ILE A 18 3.800 1.188 -2.508 1.00 0.66 H new ATOM 0 HG21 ILE A 18 4.842 4.640 -1.439 1.00 0.60 H new ATOM 0 HG22 ILE A 18 6.347 4.114 -0.647 1.00 0.60 H new ATOM 0 HG23 ILE A 18 6.201 4.038 -2.419 1.00 0.60 H new ATOM 0 HD11 ILE A 18 2.267 2.936 -3.365 1.00 0.83 H new ATOM 0 HD12 ILE A 18 2.365 3.014 -1.589 1.00 0.83 H new ATOM 0 HD13 ILE A 18 3.250 4.197 -2.582 1.00 0.83 H new ATOM 327 N MET A 19 7.044 1.711 0.870 1.00 0.29 N ATOM 328 CA MET A 19 8.052 2.082 1.903 1.00 0.37 C ATOM 329 C MET A 19 9.207 1.078 1.855 1.00 0.36 C ATOM 330 O MET A 19 10.347 1.423 2.106 1.00 0.46 O ATOM 331 CB MET A 19 7.353 2.128 3.300 1.00 0.57 C ATOM 332 CG MET A 19 6.781 0.802 3.793 1.00 1.08 C ATOM 333 SD MET A 19 8.004 -0.291 4.551 1.00 2.26 S ATOM 334 CE MET A 19 6.914 -1.608 5.139 1.00 2.74 C ATOM 0 H MET A 19 6.155 1.363 1.230 1.00 0.29 H new ATOM 0 HA MET A 19 8.469 3.071 1.712 1.00 0.37 H new ATOM 0 HB2 MET A 19 8.072 2.489 4.035 1.00 0.57 H new ATOM 0 HB3 MET A 19 6.546 2.859 3.259 1.00 0.57 H new ATOM 0 HG2 MET A 19 5.992 1.005 4.517 1.00 1.08 H new ATOM 0 HG3 MET A 19 6.317 0.284 2.954 1.00 1.08 H new ATOM 0 HE1 MET A 19 7.314 -2.026 6.063 1.00 2.74 H new ATOM 0 HE2 MET A 19 5.920 -1.202 5.325 1.00 2.74 H new ATOM 0 HE3 MET A 19 6.851 -2.392 4.384 1.00 2.74 H new ATOM 344 N ARG A 20 8.898 -0.151 1.524 1.00 0.38 N ATOM 345 CA ARG A 20 9.945 -1.210 1.431 1.00 0.56 C ATOM 346 C ARG A 20 10.914 -0.830 0.301 1.00 0.59 C ATOM 347 O ARG A 20 12.112 -1.019 0.414 1.00 0.78 O ATOM 348 CB ARG A 20 9.241 -2.551 1.142 1.00 0.66 C ATOM 349 CG ARG A 20 10.184 -3.778 1.111 1.00 1.10 C ATOM 350 CD ARG A 20 10.954 -3.867 -0.235 1.00 1.64 C ATOM 351 NE ARG A 20 11.788 -5.107 -0.249 1.00 2.22 N ATOM 352 CZ ARG A 20 12.863 -5.249 0.499 1.00 2.98 C ATOM 353 NH1 ARG A 20 13.176 -4.301 1.330 1.00 3.39 N ATOM 354 NH2 ARG A 20 13.585 -6.336 0.396 1.00 3.85 N ATOM 0 H ARG A 20 7.952 -0.468 1.312 1.00 0.38 H new ATOM 0 HA ARG A 20 10.513 -1.304 2.357 1.00 0.56 H new ATOM 0 HB2 ARG A 20 8.476 -2.716 1.901 1.00 0.66 H new ATOM 0 HB3 ARG A 20 8.728 -2.478 0.183 1.00 0.66 H new ATOM 0 HG2 ARG A 20 10.895 -3.713 1.935 1.00 1.10 H new ATOM 0 HG3 ARG A 20 9.604 -4.689 1.261 1.00 1.10 H new ATOM 0 HD2 ARG A 20 10.252 -3.879 -1.068 1.00 1.64 H new ATOM 0 HD3 ARG A 20 11.587 -2.989 -0.364 1.00 1.64 H new ATOM 0 HE ARG A 20 11.514 -5.874 -0.862 1.00 2.22 H new ATOM 0 HH11 ARG A 20 12.593 -3.466 1.394 1.00 3.39 H new ATOM 0 HH12 ARG A 20 14.004 -4.391 1.918 1.00 3.39 H new ATOM 0 HH21 ARG A 20 13.314 -7.068 -0.261 1.00 3.85 H new ATOM 0 HH22 ARG A 20 14.418 -6.451 0.973 1.00 3.85 H new ATOM 368 N LEU A 21 10.346 -0.316 -0.760 1.00 0.49 N ATOM 369 CA LEU A 21 11.126 0.111 -1.954 1.00 0.64 C ATOM 370 C LEU A 21 12.102 1.240 -1.614 1.00 0.72 C ATOM 371 O LEU A 21 13.241 1.197 -2.043 1.00 0.93 O ATOM 372 CB LEU A 21 10.134 0.578 -3.040 1.00 0.66 C ATOM 373 CG LEU A 21 10.813 0.792 -4.413 1.00 1.10 C ATOM 374 CD1 LEU A 21 11.172 -0.564 -5.044 1.00 1.78 C ATOM 375 CD2 LEU A 21 9.853 1.558 -5.335 1.00 1.90 C ATOM 0 H LEU A 21 9.340 -0.171 -0.847 1.00 0.49 H new ATOM 0 HA LEU A 21 11.718 -0.731 -2.312 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.339 -0.161 -3.143 1.00 0.66 H new ATOM 0 HB3 LEU A 21 9.664 1.509 -2.722 1.00 0.66 H new ATOM 0 HG LEU A 21 11.729 1.367 -4.278 1.00 1.10 H new ATOM 0 HD11 LEU A 21 11.649 -0.401 -6.010 1.00 1.78 H new ATOM 0 HD12 LEU A 21 11.856 -1.101 -4.387 1.00 1.78 H new ATOM 0 HD13 LEU A 21 10.265 -1.152 -5.182 1.00 1.78 H new ATOM 0 HD21 LEU A 21 10.326 1.712 -6.305 1.00 1.90 H new ATOM 0 HD22 LEU A 21 8.937 0.982 -5.465 1.00 1.90 H new ATOM 0 HD23 LEU A 21 9.614 2.524 -4.890 1.00 1.90 H new ATOM 387 N LEU A 22 11.633 2.214 -0.872 1.00 0.62 N ATOM 388 CA LEU A 22 12.545 3.339 -0.511 1.00 0.77 C ATOM 389 C LEU A 22 13.513 2.957 0.605 1.00 0.88 C ATOM 390 O LEU A 22 14.626 3.449 0.613 1.00 1.10 O ATOM 391 CB LEU A 22 11.681 4.586 -0.128 1.00 0.76 C ATOM 392 CG LEU A 22 10.676 4.375 1.018 1.00 1.00 C ATOM 393 CD1 LEU A 22 11.314 4.717 2.372 1.00 1.43 C ATOM 394 CD2 LEU A 22 9.446 5.262 0.779 1.00 1.33 C ATOM 0 H LEU A 22 10.682 2.278 -0.509 1.00 0.62 H new ATOM 0 HA LEU A 22 13.166 3.582 -1.373 1.00 0.77 H new ATOM 0 HB2 LEU A 22 12.352 5.399 0.147 1.00 0.76 H new ATOM 0 HB3 LEU A 22 11.133 4.911 -1.012 1.00 0.76 H new ATOM 0 HG LEU A 22 10.377 3.327 1.039 1.00 1.00 H new ATOM 0 HD11 LEU A 22 10.585 4.561 3.167 1.00 1.43 H new ATOM 0 HD12 LEU A 22 12.178 4.074 2.540 1.00 1.43 H new ATOM 0 HD13 LEU A 22 11.632 5.760 2.371 1.00 1.43 H new ATOM 0 HD21 LEU A 22 8.730 5.117 1.588 1.00 1.33 H new ATOM 0 HD22 LEU A 22 9.752 6.308 0.748 1.00 1.33 H new ATOM 0 HD23 LEU A 22 8.981 4.992 -0.169 1.00 1.33 H new ATOM 406 N THR A 23 13.095 2.109 1.515 1.00 0.81 N ATOM 407 CA THR A 23 14.016 1.705 2.617 1.00 1.02 C ATOM 408 C THR A 23 15.115 0.772 2.112 1.00 1.23 C ATOM 409 O THR A 23 16.268 0.966 2.446 1.00 1.86 O ATOM 410 CB THR A 23 13.237 0.980 3.750 1.00 1.02 C ATOM 411 OG1 THR A 23 12.403 -0.004 3.151 1.00 1.14 O ATOM 412 CG2 THR A 23 12.349 1.950 4.523 1.00 1.02 C ATOM 0 H THR A 23 12.167 1.685 1.541 1.00 0.81 H new ATOM 0 HA THR A 23 14.468 2.619 3.003 1.00 1.02 H new ATOM 0 HB THR A 23 13.955 0.539 4.442 1.00 1.02 H new ATOM 0 HG1 THR A 23 11.572 0.415 2.844 1.00 1.14 H new ATOM 0 HG21 THR A 23 11.818 1.411 5.308 1.00 1.02 H new ATOM 0 HG22 THR A 23 12.965 2.729 4.971 1.00 1.02 H new ATOM 0 HG23 THR A 23 11.628 2.404 3.843 1.00 1.02 H new ATOM 420 N ARG A 24 14.729 -0.215 1.333 1.00 1.49 N ATOM 421 CA ARG A 24 15.691 -1.212 0.765 1.00 1.71 C ATOM 422 C ARG A 24 16.385 -1.985 1.891 1.00 1.81 C ATOM 423 O ARG A 24 17.477 -2.492 1.708 1.00 2.14 O ATOM 424 CB ARG A 24 16.777 -0.505 -0.101 1.00 2.04 C ATOM 425 CG ARG A 24 16.207 0.123 -1.385 1.00 2.31 C ATOM 426 CD ARG A 24 15.690 -0.980 -2.335 1.00 2.49 C ATOM 427 NE ARG A 24 15.234 -0.352 -3.614 1.00 2.92 N ATOM 428 CZ ARG A 24 14.738 -1.044 -4.620 1.00 3.63 C ATOM 429 NH1 ARG A 24 14.561 -2.334 -4.496 1.00 4.05 N ATOM 430 NH2 ARG A 24 14.427 -0.419 -5.726 1.00 4.38 N ATOM 0 H ARG A 24 13.758 -0.373 1.062 1.00 1.49 H new ATOM 0 HA ARG A 24 15.123 -1.901 0.139 1.00 1.71 H new ATOM 0 HB2 ARG A 24 17.259 0.271 0.493 1.00 2.04 H new ATOM 0 HB3 ARG A 24 17.548 -1.228 -0.368 1.00 2.04 H new ATOM 0 HG2 ARG A 24 15.396 0.807 -1.135 1.00 2.31 H new ATOM 0 HG3 ARG A 24 16.977 0.711 -1.884 1.00 2.31 H new ATOM 0 HD2 ARG A 24 16.479 -1.706 -2.533 1.00 2.49 H new ATOM 0 HD3 ARG A 24 14.868 -1.523 -1.869 1.00 2.49 H new ATOM 0 HE ARG A 24 15.311 0.660 -3.712 1.00 2.92 H new ATOM 0 HH11 ARG A 24 14.807 -2.801 -3.623 1.00 4.05 H new ATOM 0 HH12 ARG A 24 14.177 -2.873 -5.272 1.00 4.05 H new ATOM 0 HH21 ARG A 24 14.569 0.588 -5.800 1.00 4.38 H new ATOM 0 HH22 ARG A 24 14.042 -0.939 -6.515 1.00 4.38 H new ATOM 444 N LEU A 25 15.709 -2.061 3.007 1.00 1.70 N ATOM 445 CA LEU A 25 16.287 -2.790 4.172 1.00 1.94 C ATOM 446 C LEU A 25 15.905 -4.280 4.087 1.00 2.34 C ATOM 447 O LEU A 25 16.511 -5.055 4.805 1.00 2.75 O ATOM 448 CB LEU A 25 15.738 -2.191 5.483 1.00 2.24 C ATOM 449 CG LEU A 25 16.104 -0.695 5.659 1.00 2.53 C ATOM 450 CD1 LEU A 25 15.428 -0.155 6.932 1.00 3.18 C ATOM 451 CD2 LEU A 25 17.619 -0.517 5.768 1.00 2.94 C ATOM 452 OXT LEU A 25 15.020 -4.588 3.306 1.00 2.85 O ATOM 0 H LEU A 25 14.787 -1.652 3.161 1.00 1.70 H new ATOM 0 HA LEU A 25 17.372 -2.692 4.157 1.00 1.94 H new ATOM 0 HB2 LEU A 25 14.654 -2.300 5.501 1.00 2.24 H new ATOM 0 HB3 LEU A 25 16.129 -2.758 6.328 1.00 2.24 H new ATOM 0 HG LEU A 25 15.754 -0.142 4.787 1.00 2.53 H new ATOM 0 HD11 LEU A 25 15.682 0.897 7.061 1.00 3.18 H new ATOM 0 HD12 LEU A 25 14.347 -0.259 6.842 1.00 3.18 H new ATOM 0 HD13 LEU A 25 15.776 -0.721 7.796 1.00 3.18 H new ATOM 0 HD21 LEU A 25 17.853 0.540 5.891 1.00 2.94 H new ATOM 0 HD22 LEU A 25 17.990 -1.073 6.629 1.00 2.94 H new ATOM 0 HD23 LEU A 25 18.095 -0.891 4.862 1.00 2.94 H new TER 464 LEU A 25