USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 170 hydrogens (5 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 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.23 X(o=-0.23,f=-0.047) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1B -13.191 -2.839 -1.971 1.00 0.00 C HETATM 2 O ACE A 1B -13.059 -4.053 -1.823 1.00 0.00 O HETATM 3 CH3 ACE A 1B -12.669 -2.197 -3.269 1.00 0.00 C HETATM 0 H1 ACE A 1B -13.494 -1.718 -3.795 1.00 0.00 H new HETATM 0 H2 ACE A 1B -11.911 -1.452 -3.027 1.00 0.00 H new HETATM 0 H3 ACE A 1B -12.231 -2.966 -3.905 1.00 0.00 H new ATOM 7 N GLU A 1 -13.788 -2.153 -0.977 1.00 0.00 N ATOM 8 CA GLU A 1 -14.184 -0.720 -1.050 1.00 0.00 C ATOM 9 C GLU A 1 -12.982 0.268 -0.855 1.00 0.00 C ATOM 10 O GLU A 1 -11.815 -0.074 -1.084 1.00 0.00 O ATOM 11 CB GLU A 1 -15.350 -0.523 -0.022 1.00 0.00 C ATOM 12 CG GLU A 1 -16.710 -1.195 -0.303 1.00 0.00 C ATOM 13 CD GLU A 1 -16.809 -2.684 0.052 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.879 -3.101 1.207 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.809 -3.485 -1.062 1.00 0.00 O ATOM 0 H GLU A 1 -14.016 -2.582 -0.080 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.532 -0.470 -2.052 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.000 -0.879 0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.525 0.548 0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.480 -0.658 0.251 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.939 -1.078 -1.362 1.00 0.00 H new ATOM 23 N SER A 2 -13.282 1.513 -0.431 1.00 0.00 N ATOM 24 CA SER A 2 -12.277 2.584 -0.193 1.00 0.00 C ATOM 25 C SER A 2 -11.168 2.173 0.785 1.00 0.00 C ATOM 26 O SER A 2 -9.995 2.305 0.448 1.00 0.00 O ATOM 27 CB SER A 2 -12.996 3.866 0.243 1.00 0.00 C ATOM 28 OG SER A 2 -12.147 5.003 0.133 1.00 0.00 O ATOM 0 H SER A 2 -14.238 1.812 -0.240 1.00 0.00 H new ATOM 0 HA SER A 2 -11.757 2.771 -1.132 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.884 4.013 -0.371 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.335 3.762 1.274 1.00 0.00 H new ATOM 0 HG SER A 2 -12.635 5.804 0.417 1.00 0.00 H new ATOM 34 N ALA A 3 -11.564 1.664 1.964 1.00 0.00 N ATOM 35 CA ALA A 3 -10.600 1.162 2.987 1.00 0.00 C ATOM 36 C ALA A 3 -9.956 -0.253 2.757 1.00 0.00 C ATOM 37 O ALA A 3 -9.418 -0.909 3.653 1.00 0.00 O ATOM 38 CB ALA A 3 -11.281 1.252 4.351 1.00 0.00 C ATOM 0 H ALA A 3 -12.542 1.585 2.242 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.726 1.809 2.908 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.600 0.891 5.122 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.546 2.289 4.557 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.183 0.640 4.348 1.00 0.00 H new ATOM 44 N LYS A 4 -10.067 -0.670 1.504 1.00 0.00 N ATOM 45 CA LYS A 4 -9.538 -1.897 0.874 1.00 0.00 C ATOM 46 C LYS A 4 -8.952 -1.623 -0.577 1.00 0.00 C ATOM 47 O LYS A 4 -8.699 -2.536 -1.365 1.00 0.00 O ATOM 48 CB LYS A 4 -10.554 -3.066 0.884 1.00 0.00 C ATOM 49 CG LYS A 4 -10.919 -3.650 2.266 1.00 0.00 C ATOM 50 CD LYS A 4 -11.915 -4.822 2.169 1.00 0.00 C ATOM 51 CE LYS A 4 -12.281 -5.403 3.547 1.00 0.00 C ATOM 52 NZ LYS A 4 -13.234 -6.521 3.425 1.00 0.00 N ATOM 0 H LYS A 4 -10.580 -0.108 0.824 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.703 -2.218 1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.472 -2.725 0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.153 -3.871 0.268 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.011 -3.990 2.764 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.348 -2.864 2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.822 -4.483 1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.485 -5.609 1.549 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.377 -5.747 4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.714 -4.620 4.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.460 -6.890 4.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.105 -6.186 2.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.810 -7.277 2.851 1.00 0.00 H new ATOM 65 N HIS A 5 -8.753 -0.331 -0.880 1.00 0.00 N ATOM 66 CA HIS A 5 -8.171 0.271 -2.096 1.00 0.00 C ATOM 67 C HIS A 5 -7.040 1.221 -1.580 1.00 0.00 C ATOM 68 O HIS A 5 -5.959 1.226 -2.173 1.00 0.00 O ATOM 69 CB HIS A 5 -9.236 0.920 -3.006 1.00 0.00 C ATOM 70 CG HIS A 5 -8.653 1.364 -4.341 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.768 2.646 -4.865 1.00 0.00 N ATOM 72 CD2 HIS A 5 -7.905 0.536 -5.194 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.060 2.460 -6.027 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.511 1.239 -6.314 1.00 0.00 N ATOM 0 H HIS A 5 -9.022 0.393 -0.214 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.740 -0.469 -2.770 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.044 0.210 -3.182 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.672 1.780 -2.497 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.672 -0.501 -5.001 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.936 3.281 -6.718 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.968 0.936 -7.122 1.00 0.00 H new ATOM 82 N MET A 6 -7.290 2.056 -0.533 1.00 0.00 N ATOM 83 CA MET A 6 -6.293 2.938 0.098 1.00 0.00 C ATOM 84 C MET A 6 -5.360 2.000 0.906 1.00 0.00 C ATOM 85 O MET A 6 -4.159 2.076 0.695 1.00 0.00 O ATOM 86 CB MET A 6 -6.915 4.114 0.904 1.00 0.00 C ATOM 87 CG MET A 6 -7.840 3.825 2.102 1.00 0.00 C ATOM 88 SD MET A 6 -7.733 5.159 3.325 1.00 0.00 S ATOM 89 CE MET A 6 -8.810 6.415 2.601 1.00 0.00 C ATOM 0 H MET A 6 -8.212 2.129 -0.103 1.00 0.00 H new ATOM 0 HA MET A 6 -5.714 3.484 -0.647 1.00 0.00 H new ATOM 0 HB2 MET A 6 -6.091 4.726 1.271 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.478 4.727 0.200 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.869 3.721 1.758 1.00 0.00 H new ATOM 0 HG3 MET A 6 -7.561 2.878 2.564 1.00 0.00 H new ATOM 0 HE1 MET A 6 -8.836 7.290 3.250 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.428 6.701 1.621 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.817 6.013 2.494 1.00 0.00 H new ATOM 99 N PHE A 7 -5.889 1.107 1.770 1.00 0.00 N ATOM 100 CA PHE A 7 -5.110 0.112 2.544 1.00 0.00 C ATOM 101 C PHE A 7 -4.367 -0.896 1.620 1.00 0.00 C ATOM 102 O PHE A 7 -3.260 -1.314 1.963 1.00 0.00 O ATOM 103 CB PHE A 7 -6.081 -0.586 3.523 1.00 0.00 C ATOM 104 CG PHE A 7 -6.184 0.092 4.891 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.278 -0.233 5.904 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.156 1.070 5.122 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.342 0.417 7.131 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.219 1.719 6.348 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.312 1.393 7.357 1.00 0.00 C ATOM 0 H PHE A 7 -6.891 1.055 1.954 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.321 0.611 3.107 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.072 -0.621 3.071 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.758 -1.618 3.664 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.527 -0.990 5.733 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.861 1.322 4.344 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.639 0.166 7.911 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.970 2.476 6.521 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.361 1.896 8.312 1.00 0.00 H new ATOM 119 N ASP A 8 -4.977 -1.287 0.475 1.00 0.00 N ATOM 120 CA ASP A 8 -4.339 -2.195 -0.526 1.00 0.00 C ATOM 121 C ASP A 8 -3.089 -1.481 -1.136 1.00 0.00 C ATOM 122 O ASP A 8 -2.012 -2.080 -1.201 1.00 0.00 O ATOM 123 CB ASP A 8 -5.374 -2.548 -1.619 1.00 0.00 C ATOM 124 CG ASP A 8 -4.975 -3.704 -2.546 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.436 -3.539 -3.640 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.284 -4.929 -2.012 1.00 0.00 O ATOM 0 H ASP A 8 -5.917 -0.988 0.215 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.010 -3.120 -0.053 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.318 -2.800 -1.136 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.554 -1.661 -2.227 1.00 0.00 H new ATOM 132 N ARG A 9 -3.265 -0.201 -1.561 1.00 0.00 N ATOM 133 CA ARG A 9 -2.176 0.647 -2.106 1.00 0.00 C ATOM 134 C ARG A 9 -1.114 0.906 -1.017 1.00 0.00 C ATOM 135 O ARG A 9 0.036 0.514 -1.207 1.00 0.00 O ATOM 136 CB ARG A 9 -2.699 1.966 -2.715 1.00 0.00 C ATOM 137 CG ARG A 9 -3.343 1.808 -4.111 1.00 0.00 C ATOM 138 CD ARG A 9 -3.935 3.122 -4.656 1.00 0.00 C ATOM 139 NE ARG A 9 -4.347 2.975 -6.072 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.836 3.972 -6.835 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.029 5.216 -6.399 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.145 3.700 -8.090 1.00 0.00 N ATOM 0 H ARG A 9 -4.169 0.270 -1.534 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.711 0.102 -2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.433 2.401 -2.036 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.872 2.673 -2.786 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.594 1.437 -4.810 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.130 1.056 -4.058 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.794 3.415 -4.053 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.198 3.920 -4.570 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.254 2.054 -6.499 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.803 5.459 -5.435 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.403 5.925 -7.030 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.011 2.757 -8.455 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.517 4.433 -8.694 1.00 0.00 H new ATOM 155 N ILE A 10 -1.496 1.502 0.128 1.00 0.00 N ATOM 156 CA ILE A 10 -0.597 1.762 1.302 1.00 0.00 C ATOM 157 C ILE A 10 0.272 0.518 1.694 1.00 0.00 C ATOM 158 O ILE A 10 1.469 0.651 1.961 1.00 0.00 O ATOM 159 CB ILE A 10 -1.527 2.325 2.422 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.965 3.777 2.090 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.017 2.207 3.869 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.197 4.267 2.846 1.00 0.00 C ATOM 0 H ILE A 10 -2.451 1.827 0.280 1.00 0.00 H new ATOM 0 HA ILE A 10 0.177 2.495 1.077 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.390 1.659 2.410 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.134 4.449 2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.162 3.845 1.020 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.753 2.634 4.550 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.861 1.157 4.115 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.075 2.747 3.968 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.424 5.290 2.547 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.046 3.624 2.614 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.002 4.237 3.918 1.00 0.00 H new ATOM 174 N GLY A 11 -0.372 -0.666 1.703 1.00 0.00 N ATOM 175 CA GLY A 11 0.278 -1.964 1.979 1.00 0.00 C ATOM 176 C GLY A 11 1.438 -2.381 1.034 1.00 0.00 C ATOM 177 O GLY A 11 2.225 -3.255 1.397 1.00 0.00 O ATOM 0 H GLY A 11 -1.371 -0.749 1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.662 -1.942 2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.486 -2.741 1.943 1.00 0.00 H new ATOM 181 N LYS A 12 1.455 -1.830 -0.194 1.00 0.00 N ATOM 182 CA LYS A 12 2.510 -2.043 -1.214 1.00 0.00 C ATOM 183 C LYS A 12 2.819 -0.724 -2.016 1.00 0.00 C ATOM 184 O LYS A 12 2.959 -0.715 -3.242 1.00 0.00 O ATOM 185 CB LYS A 12 2.208 -3.310 -2.065 1.00 0.00 C ATOM 186 CG LYS A 12 3.424 -3.880 -2.832 1.00 0.00 C ATOM 187 CD LYS A 12 3.155 -5.204 -3.585 1.00 0.00 C ATOM 188 CE LYS A 12 2.192 -5.140 -4.790 1.00 0.00 C ATOM 189 NZ LYS A 12 2.726 -4.361 -5.925 1.00 0.00 N ATOM 0 H LYS A 12 0.716 -1.206 -0.517 1.00 0.00 H new ATOM 0 HA LYS A 12 3.457 -2.266 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.814 -4.086 -1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.423 -3.070 -2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.765 -3.134 -3.549 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.239 -4.039 -2.126 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.110 -5.595 -3.935 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.757 -5.925 -2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.973 -6.154 -5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.248 -4.700 -4.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.033 -4.357 -6.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.910 -3.384 -5.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.612 -4.793 -6.256 1.00 0.00 H new ATOM 202 N ASP A 13 2.962 0.389 -1.267 1.00 0.00 N ATOM 203 CA ASP A 13 3.309 1.744 -1.758 1.00 0.00 C ATOM 204 C ASP A 13 4.338 2.205 -0.740 1.00 0.00 C ATOM 205 O ASP A 13 5.467 2.473 -1.150 1.00 0.00 O ATOM 206 CB ASP A 13 2.113 2.676 -1.951 1.00 0.00 C ATOM 207 CG ASP A 13 2.375 3.903 -2.828 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.745 4.989 -2.380 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.155 3.647 -4.157 1.00 0.00 O ATOM 0 H ASP A 13 2.833 0.369 -0.255 1.00 0.00 H new ATOM 0 HA ASP A 13 3.703 1.745 -2.774 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.295 2.104 -2.389 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.776 3.015 -0.972 1.00 0.00 H new ATOM 215 N VAL A 14 3.943 2.400 0.537 1.00 0.00 N ATOM 216 CA VAL A 14 4.932 2.761 1.593 1.00 0.00 C ATOM 217 C VAL A 14 5.290 1.519 2.490 1.00 0.00 C ATOM 218 O VAL A 14 5.398 1.503 3.718 1.00 0.00 O ATOM 219 CB VAL A 14 4.623 4.076 2.319 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.575 5.229 1.305 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.347 4.003 3.176 1.00 0.00 C ATOM 0 H VAL A 14 2.979 2.319 0.862 1.00 0.00 H new ATOM 0 HA VAL A 14 5.870 3.017 1.100 1.00 0.00 H new ATOM 0 HB VAL A 14 5.431 4.265 3.026 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.355 6.162 1.825 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.539 5.312 0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.797 5.033 0.567 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.181 4.963 3.665 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.494 3.768 2.539 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.460 3.226 3.932 1.00 0.00 H new ATOM 231 N TYR A 15 5.533 0.507 1.675 1.00 0.00 N ATOM 232 CA TYR A 15 5.964 -0.860 1.955 1.00 0.00 C ATOM 233 C TYR A 15 6.900 -1.142 0.744 1.00 0.00 C ATOM 234 O TYR A 15 7.995 -1.656 0.972 1.00 0.00 O ATOM 235 CB TYR A 15 4.851 -1.890 2.200 1.00 0.00 C ATOM 236 CG TYR A 15 5.392 -3.310 2.452 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.986 -3.625 3.678 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.417 -4.251 1.415 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.591 -4.864 3.869 1.00 0.00 C ATOM 240 CE2 TYR A 15 6.023 -5.490 1.608 1.00 0.00 C ATOM 241 CZ TYR A 15 6.609 -5.798 2.834 1.00 0.00 C ATOM 242 OH TYR A 15 7.236 -7.006 3.012 1.00 0.00 O ATOM 0 H TYR A 15 5.419 0.639 0.670 1.00 0.00 H new ATOM 0 HA TYR A 15 6.462 -0.960 2.919 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.255 -1.576 3.057 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.184 -1.909 1.338 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.975 -2.903 4.481 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.965 -4.015 0.463 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.046 -5.102 4.819 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.039 -6.213 0.806 1.00 0.00 H new ATOM 0 HH TYR A 15 7.155 -7.540 2.194 1.00 0.00 H new ATOM 252 N ASP A 16 6.481 -0.892 -0.528 1.00 0.00 N ATOM 253 CA ASP A 16 7.377 -1.078 -1.689 1.00 0.00 C ATOM 254 C ASP A 16 8.440 0.056 -1.728 1.00 0.00 C ATOM 255 O ASP A 16 9.584 -0.249 -2.071 1.00 0.00 O ATOM 256 CB ASP A 16 6.586 -1.321 -2.980 1.00 0.00 C ATOM 257 CG ASP A 16 7.411 -1.840 -4.164 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.894 -1.107 -5.026 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.547 -3.205 -4.141 1.00 0.00 O ATOM 0 H ASP A 16 5.544 -0.567 -0.766 1.00 0.00 H new ATOM 0 HA ASP A 16 7.955 -1.996 -1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.791 -2.037 -2.771 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.106 -0.388 -3.274 1.00 0.00 H new ATOM 265 N LYS A 17 8.105 1.327 -1.391 1.00 0.00 N ATOM 266 CA LYS A 17 9.103 2.420 -1.341 1.00 0.00 C ATOM 267 C LYS A 17 10.116 2.203 -0.150 1.00 0.00 C ATOM 268 O LYS A 17 11.244 2.694 -0.243 1.00 0.00 O ATOM 269 CB LYS A 17 8.366 3.785 -1.280 1.00 0.00 C ATOM 270 CG LYS A 17 9.261 5.030 -1.471 1.00 0.00 C ATOM 271 CD LYS A 17 8.462 6.351 -1.451 1.00 0.00 C ATOM 272 CE LYS A 17 9.314 7.628 -1.599 1.00 0.00 C ATOM 273 NZ LYS A 17 9.880 7.800 -2.951 1.00 0.00 N ATOM 0 H LYS A 17 7.157 1.617 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 17 9.708 2.416 -2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.591 3.795 -2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.863 3.864 -0.316 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.014 5.054 -0.683 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.793 4.947 -2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.728 6.327 -2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.907 6.409 -0.515 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.700 8.496 -1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.127 7.600 -0.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.441 8.675 -2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.490 6.989 -3.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.108 7.857 -3.646 1.00 0.00 H new ATOM 286 N VAL A 18 9.734 1.470 0.937 1.00 0.00 N ATOM 287 CA VAL A 18 10.611 1.161 2.086 1.00 0.00 C ATOM 288 C VAL A 18 11.558 -0.025 1.780 1.00 0.00 C ATOM 289 O VAL A 18 12.776 0.099 1.941 1.00 0.00 O ATOM 290 CB VAL A 18 9.857 1.060 3.449 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.794 2.154 3.701 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.285 -0.306 3.870 1.00 0.00 C ATOM 0 H VAL A 18 8.797 1.077 1.032 1.00 0.00 H new ATOM 0 HA VAL A 18 11.258 2.027 2.228 1.00 0.00 H new ATOM 0 HB VAL A 18 10.715 1.231 4.099 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.330 1.993 4.674 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.270 3.134 3.684 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.032 2.107 2.923 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.792 -0.211 4.838 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.563 -0.643 3.126 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.095 -1.032 3.945 1.00 0.00 H new ATOM 302 N LYS A 19 10.977 -1.159 1.344 1.00 0.00 N ATOM 303 CA LYS A 19 11.743 -2.372 0.946 1.00 0.00 C ATOM 304 C LYS A 19 12.711 -2.146 -0.279 1.00 0.00 C ATOM 305 O LYS A 19 13.583 -2.983 -0.524 1.00 0.00 O ATOM 306 CB LYS A 19 10.764 -3.548 0.656 1.00 0.00 C ATOM 307 CG LYS A 19 9.945 -4.105 1.851 1.00 0.00 C ATOM 308 CD LYS A 19 10.725 -4.869 2.942 1.00 0.00 C ATOM 309 CE LYS A 19 11.284 -6.232 2.490 1.00 0.00 C ATOM 310 NZ LYS A 19 11.952 -6.935 3.600 1.00 0.00 N ATOM 0 H LYS A 19 9.967 -1.267 1.255 1.00 0.00 H new ATOM 0 HA LYS A 19 12.386 -2.618 1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.062 -3.221 -0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.340 -4.369 0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.429 -3.271 2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.178 -4.770 1.455 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.552 -4.246 3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.069 -5.025 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.473 -6.849 2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.991 -6.084 1.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.317 -7.849 3.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.741 -6.356 3.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.270 -7.097 4.369 1.00 0.00 H new ATOM 323 N GLU A 20 12.554 -1.024 -1.025 1.00 0.00 N ATOM 324 CA GLU A 20 13.394 -0.630 -2.168 1.00 0.00 C ATOM 325 C GLU A 20 14.600 0.222 -1.712 1.00 0.00 C ATOM 326 O GLU A 20 15.754 -0.192 -1.820 1.00 0.00 O ATOM 327 CB GLU A 20 12.484 -0.009 -3.245 1.00 0.00 C ATOM 328 CG GLU A 20 13.164 0.338 -4.583 1.00 0.00 C ATOM 329 CD GLU A 20 12.182 0.907 -5.609 1.00 0.00 C ATOM 330 OE1 GLU A 20 11.968 2.111 -5.747 1.00 0.00 O ATOM 331 OE2 GLU A 20 11.576 -0.076 -6.349 1.00 0.00 O ATOM 0 H GLU A 20 11.812 -0.350 -0.835 1.00 0.00 H new ATOM 0 HA GLU A 20 13.872 -1.491 -2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.666 -0.701 -3.444 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.041 0.900 -2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.959 1.062 -4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.633 -0.557 -4.991 1.00 0.00 H new HETATM 339 N NH2 A 21 14.355 1.364 -1.101 1.00 0.00 N TER 342 NH2 A 21