USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 GLY N :NH3+ -171:sc= 0.761 (180deg=0.595) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.215 X(o=-0.22,f=-0.059) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= -0.237 (180deg=-1.34!) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.561 -4.520 1.801 1.00 0.00 N ATOM 2 CA GLY A 1 -15.559 -3.855 3.134 1.00 0.00 C ATOM 3 C GLY A 1 -14.821 -2.524 3.039 1.00 0.00 C ATOM 4 O GLY A 1 -13.909 -2.365 2.227 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.190 -5.348 1.827 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.899 -3.851 1.080 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.596 -4.826 1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.582 -3.692 3.472 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.078 -4.497 3.872 1.00 0.00 H new ATOM 10 N VAL A 2 -15.220 -1.571 3.874 1.00 0.00 N ATOM 11 CA VAL A 2 -14.589 -0.256 3.878 1.00 0.00 C ATOM 12 C VAL A 2 -13.132 -0.362 4.319 1.00 0.00 C ATOM 13 O VAL A 2 -12.302 0.472 3.958 1.00 0.00 O ATOM 14 CB VAL A 2 -15.343 0.683 4.821 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.673 2.059 4.816 1.00 0.00 C ATOM 16 CG2 VAL A 2 -16.792 0.822 4.348 1.00 0.00 C ATOM 0 H VAL A 2 -15.973 -1.683 4.553 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.622 0.145 2.865 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.326 0.274 5.831 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.211 2.728 5.488 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.640 1.962 5.150 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.691 2.469 3.806 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -17.331 1.491 5.019 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -16.807 1.231 3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -17.271 -0.157 4.350 1.00 0.00 H new ATOM 26 N VAL A 3 -12.830 -1.391 5.105 1.00 0.00 N ATOM 27 CA VAL A 3 -11.471 -1.594 5.594 1.00 0.00 C ATOM 28 C VAL A 3 -10.532 -1.970 4.450 1.00 0.00 C ATOM 29 O VAL A 3 -9.496 -1.337 4.253 1.00 0.00 O ATOM 30 CB VAL A 3 -11.457 -2.699 6.652 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.092 -2.729 7.340 1.00 0.00 C ATOM 32 CG2 VAL A 3 -12.545 -2.423 7.693 1.00 0.00 C ATOM 0 H VAL A 3 -13.503 -2.092 5.415 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.124 -0.660 6.036 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.645 -3.661 6.174 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.082 -3.516 8.094 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.316 -2.925 6.600 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.904 -1.767 7.817 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -12.535 -3.210 8.447 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.357 -1.461 8.170 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.519 -2.401 7.204 1.00 0.00 H new ATOM 42 N ASP A 4 -10.900 -3.006 3.701 1.00 0.00 N ATOM 43 CA ASP A 4 -10.077 -3.458 2.583 1.00 0.00 C ATOM 44 C ASP A 4 -9.761 -2.304 1.640 1.00 0.00 C ATOM 45 O ASP A 4 -8.680 -2.250 1.054 1.00 0.00 O ATOM 46 CB ASP A 4 -10.803 -4.564 1.814 1.00 0.00 C ATOM 47 CG ASP A 4 -12.075 -4.010 1.181 1.00 0.00 C ATOM 48 OD1 ASP A 4 -11.963 -3.111 0.362 1.00 0.00 O ATOM 49 OD2 ASP A 4 -13.143 -4.491 1.523 1.00 0.00 O ATOM 0 H ASP A 4 -11.754 -3.544 3.846 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.141 -3.846 2.984 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.150 -4.970 1.042 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.050 -5.385 2.487 1.00 0.00 H new ATOM 54 N ILE A 5 -10.706 -1.383 1.495 1.00 0.00 N ATOM 55 CA ILE A 5 -10.505 -0.238 0.617 1.00 0.00 C ATOM 56 C ILE A 5 -9.268 0.546 1.039 1.00 0.00 C ATOM 57 O ILE A 5 -8.519 1.041 0.197 1.00 0.00 O ATOM 58 CB ILE A 5 -11.733 0.674 0.653 1.00 0.00 C ATOM 59 CG1 ILE A 5 -12.926 -0.063 0.032 1.00 0.00 C ATOM 60 CG2 ILE A 5 -11.446 1.949 -0.145 1.00 0.00 C ATOM 61 CD1 ILE A 5 -14.207 0.763 0.207 1.00 0.00 C ATOM 0 H ILE A 5 -11.609 -1.406 1.968 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.360 -0.603 -0.400 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.964 0.939 1.685 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.741 -0.242 -1.027 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.046 -1.038 0.504 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.321 2.599 -0.119 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.595 2.469 0.294 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.218 1.688 -1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.047 0.230 -0.238 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -14.397 0.919 1.269 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.088 1.728 -0.286 1.00 0.00 H new ATOM 73 N LEU A 6 -9.058 0.658 2.347 1.00 0.00 N ATOM 74 CA LEU A 6 -7.910 1.386 2.862 1.00 0.00 C ATOM 75 C LEU A 6 -6.621 0.615 2.587 1.00 0.00 C ATOM 76 O LEU A 6 -5.576 1.212 2.327 1.00 0.00 O ATOM 77 CB LEU A 6 -8.096 1.645 4.368 1.00 0.00 C ATOM 78 CG LEU A 6 -7.317 0.624 5.213 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.823 0.995 5.258 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.883 0.618 6.639 1.00 0.00 C ATOM 0 H LEU A 6 -9.664 0.256 3.062 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.834 2.347 2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.758 2.653 4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.155 1.595 4.619 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.421 -0.364 4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.284 0.263 5.860 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.419 1.000 4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.707 1.984 5.700 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.335 -0.104 7.245 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.779 1.611 7.076 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.937 0.343 6.611 1.00 0.00 H new ATOM 92 N LYS A 7 -6.702 -0.711 2.635 1.00 0.00 N ATOM 93 CA LYS A 7 -5.532 -1.541 2.378 1.00 0.00 C ATOM 94 C LYS A 7 -5.003 -1.250 0.980 1.00 0.00 C ATOM 95 O LYS A 7 -3.909 -1.679 0.613 1.00 0.00 O ATOM 96 CB LYS A 7 -5.905 -3.028 2.499 1.00 0.00 C ATOM 97 CG LYS A 7 -5.316 -3.621 3.783 1.00 0.00 C ATOM 98 CD LYS A 7 -6.082 -3.072 4.985 1.00 0.00 C ATOM 99 CE LYS A 7 -5.975 -4.047 6.161 1.00 0.00 C ATOM 100 NZ LYS A 7 -6.291 -3.331 7.430 1.00 0.00 N ATOM 0 H LYS A 7 -7.555 -1.228 2.847 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.759 -1.313 3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.989 -3.139 2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.532 -3.575 1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.383 -4.709 3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.259 -3.368 3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.680 -2.100 5.270 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.129 -2.920 4.722 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.663 -4.880 6.020 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.970 -4.467 6.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.219 -3.993 8.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.618 -2.550 7.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.258 -2.950 7.382 1.00 0.00 H new ATOM 114 N GLY A 8 -5.793 -0.512 0.207 1.00 0.00 N ATOM 115 CA GLY A 8 -5.404 -0.159 -1.153 1.00 0.00 C ATOM 116 C GLY A 8 -4.105 0.639 -1.152 1.00 0.00 C ATOM 117 O GLY A 8 -3.171 0.327 -1.891 1.00 0.00 O ATOM 0 H GLY A 8 -6.701 -0.149 0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.280 -1.064 -1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.195 0.425 -1.623 1.00 0.00 H new ATOM 121 N ALA A 9 -4.052 1.669 -0.313 1.00 0.00 N ATOM 122 CA ALA A 9 -2.860 2.504 -0.219 1.00 0.00 C ATOM 123 C ALA A 9 -1.764 1.779 0.556 1.00 0.00 C ATOM 124 O ALA A 9 -0.576 1.969 0.293 1.00 0.00 O ATOM 125 CB ALA A 9 -3.199 3.821 0.482 1.00 0.00 C ATOM 0 H ALA A 9 -4.814 1.944 0.307 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.502 2.713 -1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.304 4.439 0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.964 4.350 -0.087 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.572 3.614 1.485 1.00 0.00 H new ATOM 131 N ALA A 10 -2.173 0.948 1.509 1.00 0.00 N ATOM 132 CA ALA A 10 -1.218 0.197 2.316 1.00 0.00 C ATOM 133 C ALA A 10 -0.250 -0.570 1.422 1.00 0.00 C ATOM 134 O ALA A 10 0.924 -0.730 1.755 1.00 0.00 O ATOM 135 CB ALA A 10 -1.961 -0.783 3.226 1.00 0.00 C ATOM 0 H ALA A 10 -3.152 0.778 1.740 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.652 0.901 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.241 -1.340 3.825 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.632 -0.231 3.885 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.540 -1.477 2.617 1.00 0.00 H new ATOM 141 N LYS A 11 -0.751 -1.043 0.285 1.00 0.00 N ATOM 142 CA LYS A 11 0.069 -1.789 -0.650 1.00 0.00 C ATOM 143 C LYS A 11 1.258 -0.949 -1.110 1.00 0.00 C ATOM 144 O LYS A 11 2.376 -1.451 -1.226 1.00 0.00 O ATOM 145 CB LYS A 11 -0.785 -2.185 -1.856 1.00 0.00 C ATOM 146 CG LYS A 11 -1.470 -3.531 -1.589 1.00 0.00 C ATOM 147 CD LYS A 11 -2.746 -3.629 -2.428 1.00 0.00 C ATOM 148 CE LYS A 11 -3.416 -4.986 -2.192 1.00 0.00 C ATOM 149 NZ LYS A 11 -4.280 -5.321 -3.359 1.00 0.00 N ATOM 0 H LYS A 11 -1.721 -0.921 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 11 0.451 -2.683 -0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.534 -1.418 -2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.162 -2.254 -2.747 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.795 -4.350 -1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.710 -3.625 -0.530 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.430 -2.823 -2.162 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.508 -3.509 -3.485 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.659 -5.758 -2.052 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.013 -4.956 -1.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.736 -6.242 -3.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.010 -4.589 -3.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.698 -5.366 -4.220 1.00 0.00 H new ATOM 163 N ASP A 12 1.009 0.331 -1.369 1.00 0.00 N ATOM 164 CA ASP A 12 2.067 1.229 -1.815 1.00 0.00 C ATOM 165 C ASP A 12 2.995 1.567 -0.658 1.00 0.00 C ATOM 166 O ASP A 12 4.215 1.475 -0.778 1.00 0.00 O ATOM 167 CB ASP A 12 1.444 2.509 -2.366 1.00 0.00 C ATOM 168 CG ASP A 12 2.349 3.126 -3.429 1.00 0.00 C ATOM 169 OD1 ASP A 12 2.480 2.531 -4.485 1.00 0.00 O ATOM 170 OD2 ASP A 12 2.897 4.185 -3.170 1.00 0.00 O ATOM 0 H ASP A 12 0.091 0.767 -1.278 1.00 0.00 H new ATOM 0 HA ASP A 12 2.647 0.737 -2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.466 2.290 -2.794 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.285 3.221 -1.557 1.00 0.00 H new ATOM 175 N ILE A 13 2.403 1.934 0.472 1.00 0.00 N ATOM 176 CA ILE A 13 3.183 2.259 1.655 1.00 0.00 C ATOM 177 C ILE A 13 4.102 1.095 1.987 1.00 0.00 C ATOM 178 O ILE A 13 5.141 1.263 2.623 1.00 0.00 O ATOM 179 CB ILE A 13 2.257 2.538 2.840 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.429 3.793 2.554 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.093 2.755 4.103 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.313 3.917 3.594 1.00 0.00 C ATOM 0 H ILE A 13 1.393 2.013 0.592 1.00 0.00 H new ATOM 0 HA ILE A 13 3.777 3.151 1.457 1.00 0.00 H new ATOM 0 HB ILE A 13 1.591 1.688 2.988 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.067 4.676 2.582 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.003 3.740 1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.432 2.954 4.947 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.683 1.861 4.307 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.760 3.605 3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.277 4.811 3.390 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.330 3.039 3.544 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.750 3.990 4.590 1.00 0.00 H new ATOM 194 N ALA A 14 3.693 -0.092 1.552 1.00 0.00 N ATOM 195 CA ALA A 14 4.465 -1.307 1.802 1.00 0.00 C ATOM 196 C ALA A 14 5.221 -1.741 0.548 1.00 0.00 C ATOM 197 O ALA A 14 6.202 -2.480 0.632 1.00 0.00 O ATOM 198 CB ALA A 14 3.530 -2.431 2.249 1.00 0.00 C ATOM 0 H ALA A 14 2.832 -0.240 1.025 1.00 0.00 H new ATOM 0 HA ALA A 14 5.190 -1.096 2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.110 -3.335 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.017 -2.135 3.164 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.795 -2.625 1.468 1.00 0.00 H new ATOM 204 N GLY A 15 4.751 -1.292 -0.613 1.00 0.00 N ATOM 205 CA GLY A 15 5.384 -1.655 -1.879 1.00 0.00 C ATOM 206 C GLY A 15 6.281 -0.532 -2.388 1.00 0.00 C ATOM 207 O GLY A 15 7.493 -0.702 -2.512 1.00 0.00 O ATOM 0 H GLY A 15 3.940 -0.680 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.973 -2.563 -1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.618 -1.877 -2.622 1.00 0.00 H new ATOM 211 N HIS A 16 5.679 0.614 -2.681 1.00 0.00 N ATOM 212 CA HIS A 16 6.435 1.753 -3.175 1.00 0.00 C ATOM 213 C HIS A 16 7.616 2.034 -2.255 1.00 0.00 C ATOM 214 O HIS A 16 8.708 2.367 -2.713 1.00 0.00 O ATOM 215 CB HIS A 16 5.521 2.976 -3.248 1.00 0.00 C ATOM 216 CG HIS A 16 6.342 4.223 -3.417 1.00 0.00 C ATOM 217 ND1 HIS A 16 7.241 4.385 -4.459 1.00 0.00 N ATOM 218 CD2 HIS A 16 6.406 5.376 -2.681 1.00 0.00 C ATOM 219 CE1 HIS A 16 7.804 5.601 -4.320 1.00 0.00 C ATOM 220 NE2 HIS A 16 7.330 6.246 -3.251 1.00 0.00 N ATOM 0 H HIS A 16 4.677 0.777 -2.585 1.00 0.00 H new ATOM 0 HA HIS A 16 6.816 1.529 -4.171 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.827 2.872 -4.082 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.921 3.046 -2.341 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.827 5.579 -1.792 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.548 6.005 -4.991 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.590 7.176 -2.923 1.00 0.00 H new ATOM 228 N LEU A 17 7.390 1.893 -0.953 1.00 0.00 N ATOM 229 CA LEU A 17 8.435 2.126 0.024 1.00 0.00 C ATOM 230 C LEU A 17 9.497 1.038 -0.068 1.00 0.00 C ATOM 231 O LEU A 17 10.694 1.312 0.014 1.00 0.00 O ATOM 232 CB LEU A 17 7.814 2.118 1.418 1.00 0.00 C ATOM 233 CG LEU A 17 7.055 3.427 1.687 1.00 0.00 C ATOM 234 CD1 LEU A 17 8.035 4.531 2.095 1.00 0.00 C ATOM 235 CD2 LEU A 17 6.282 3.874 0.438 1.00 0.00 C ATOM 0 H LEU A 17 6.492 1.619 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 17 8.906 3.089 -0.172 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.133 1.272 1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.594 1.985 2.167 1.00 0.00 H new ATOM 0 HG LEU A 17 6.348 3.247 2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.486 5.454 2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.563 4.232 3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.754 4.694 1.292 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.752 4.802 0.651 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.980 4.035 -0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.564 3.103 0.159 1.00 0.00 H new ATOM 247 N ALA A 18 9.044 -0.199 -0.235 1.00 0.00 N ATOM 248 CA ALA A 18 9.958 -1.332 -0.334 1.00 0.00 C ATOM 249 C ALA A 18 10.989 -1.097 -1.432 1.00 0.00 C ATOM 250 O ALA A 18 12.085 -1.657 -1.395 1.00 0.00 O ATOM 251 CB ALA A 18 9.176 -2.613 -0.630 1.00 0.00 C ATOM 0 H ALA A 18 8.056 -0.443 -0.304 1.00 0.00 H new ATOM 0 HA ALA A 18 10.477 -1.437 0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.867 -3.453 -0.702 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.463 -2.798 0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.640 -2.502 -1.573 1.00 0.00 H new ATOM 257 N SER A 19 10.633 -0.268 -2.407 1.00 0.00 N ATOM 258 CA SER A 19 11.535 0.033 -3.510 1.00 0.00 C ATOM 259 C SER A 19 12.560 1.086 -3.100 1.00 0.00 C ATOM 260 O SER A 19 13.747 0.963 -3.405 1.00 0.00 O ATOM 261 CB SER A 19 10.736 0.538 -4.712 1.00 0.00 C ATOM 262 OG SER A 19 11.498 0.342 -5.897 1.00 0.00 O ATOM 0 H SER A 19 9.731 0.205 -2.455 1.00 0.00 H new ATOM 0 HA SER A 19 12.063 -0.881 -3.780 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.788 0.005 -4.783 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.499 1.595 -4.588 1.00 0.00 H new ATOM 0 HG SER A 19 10.989 0.663 -6.670 1.00 0.00 H new ATOM 268 N LYS A 20 12.093 2.123 -2.411 1.00 0.00 N ATOM 269 CA LYS A 20 12.977 3.195 -1.969 1.00 0.00 C ATOM 270 C LYS A 20 14.155 2.633 -1.180 1.00 0.00 C ATOM 271 O LYS A 20 15.295 3.062 -1.358 1.00 0.00 O ATOM 272 CB LYS A 20 12.205 4.186 -1.104 1.00 0.00 C ATOM 273 CG LYS A 20 12.979 5.505 -1.018 1.00 0.00 C ATOM 274 CD LYS A 20 12.424 6.361 0.124 1.00 0.00 C ATOM 275 CE LYS A 20 11.048 6.912 -0.261 1.00 0.00 C ATOM 276 NZ LYS A 20 11.136 7.598 -1.581 1.00 0.00 N ATOM 0 H LYS A 20 11.115 2.243 -2.148 1.00 0.00 H new ATOM 0 HA LYS A 20 13.361 3.708 -2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.216 4.360 -1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.056 3.774 -0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.038 5.305 -0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.900 6.046 -1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.345 5.764 1.033 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.107 7.182 0.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.321 6.101 -0.309 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.698 7.609 0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.470 8.397 -1.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.104 7.950 -1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.895 6.927 -2.338 1.00 0.00 H new ATOM 290 N VAL A 21 13.872 1.672 -0.309 1.00 0.00 N ATOM 291 CA VAL A 21 14.918 1.059 0.500 1.00 0.00 C ATOM 292 C VAL A 21 15.858 0.240 -0.377 1.00 0.00 C ATOM 293 O VAL A 21 16.970 -0.095 0.031 1.00 0.00 O ATOM 294 CB VAL A 21 14.296 0.162 1.573 1.00 0.00 C ATOM 295 CG1 VAL A 21 13.338 -0.831 0.915 1.00 0.00 C ATOM 296 CG2 VAL A 21 15.401 -0.604 2.304 1.00 0.00 C ATOM 0 H VAL A 21 12.935 1.303 -0.145 1.00 0.00 H new ATOM 0 HA VAL A 21 15.490 1.851 0.984 1.00 0.00 H new ATOM 0 HB VAL A 21 13.748 0.778 2.287 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.895 -1.470 1.679 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.550 -0.286 0.396 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.885 -1.446 0.201 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.957 -1.242 3.068 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.950 -1.219 1.591 1.00 0.00 H new ATOM 0 HG23 VAL A 21 16.084 0.103 2.774 1.00 0.00 H new ATOM 306 N MET A 22 15.406 -0.080 -1.587 1.00 0.00 N ATOM 307 CA MET A 22 16.219 -0.860 -2.515 1.00 0.00 C ATOM 308 C MET A 22 15.839 -0.544 -3.960 1.00 0.00 C ATOM 309 O MET A 22 15.426 -1.433 -4.706 1.00 0.00 O ATOM 310 CB MET A 22 16.029 -2.354 -2.250 1.00 0.00 C ATOM 311 CG MET A 22 14.553 -2.724 -2.434 1.00 0.00 C ATOM 312 SD MET A 22 14.392 -3.960 -3.748 1.00 0.00 S ATOM 313 CE MET A 22 12.604 -4.204 -3.609 1.00 0.00 C ATOM 0 H MET A 22 14.489 0.186 -1.945 1.00 0.00 H new ATOM 0 HA MET A 22 17.265 -0.595 -2.361 1.00 0.00 H new ATOM 0 HB2 MET A 22 16.648 -2.936 -2.932 1.00 0.00 H new ATOM 0 HB3 MET A 22 16.352 -2.598 -1.238 1.00 0.00 H new ATOM 0 HG2 MET A 22 14.147 -3.116 -1.501 1.00 0.00 H new ATOM 0 HG3 MET A 22 13.974 -1.835 -2.685 1.00 0.00 H new ATOM 0 HE1 MET A 22 12.279 -4.942 -4.342 1.00 0.00 H new ATOM 0 HE2 MET A 22 12.362 -4.557 -2.607 1.00 0.00 H new ATOM 0 HE3 MET A 22 12.092 -3.260 -3.794 1.00 0.00 H new HETATM 323 N NH2 A 23 15.955 0.678 -4.400 1.00 0.00 N TER 326 NH2 A 23