USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -69:sc= 0.218 USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -0.534 (180deg=-1.46) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -0.0134 (180deg=-0.198) USER MOD Single : A 16 GLN : amide:sc= -0.154 X(o=-0.15,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.049) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.154 6.549 15.992 1.00 0.00 N ATOM 2 CA ALA A 1 0.770 6.649 14.644 1.00 0.00 C ATOM 3 C ALA A 1 -0.201 6.184 13.564 1.00 0.00 C ATOM 4 O ALA A 1 -0.601 5.020 13.534 1.00 0.00 O ATOM 5 CB ALA A 1 2.051 5.831 14.588 1.00 0.00 C ATOM 0 H1 ALA A 1 0.835 6.871 16.709 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.697 7.145 16.030 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.107 5.560 16.182 1.00 0.00 H new ATOM 0 HA ALA A 1 1.011 7.696 14.457 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.492 5.913 13.595 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.755 6.207 15.330 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.825 4.786 14.799 1.00 0.00 H new ATOM 13 N LYS A 2 -0.577 7.101 12.679 1.00 0.00 N ATOM 14 CA LYS A 2 -1.503 6.784 11.597 1.00 0.00 C ATOM 15 C LYS A 2 -0.752 6.548 10.289 1.00 0.00 C ATOM 16 O LYS A 2 -1.271 6.820 9.207 1.00 0.00 O ATOM 17 CB LYS A 2 -2.521 7.913 11.422 1.00 0.00 C ATOM 18 CG LYS A 2 -3.963 7.433 11.405 1.00 0.00 C ATOM 19 CD LYS A 2 -4.482 7.276 9.985 1.00 0.00 C ATOM 20 CE LYS A 2 -5.884 6.690 9.966 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.579 6.953 8.675 1.00 0.00 N ATOM 0 H LYS A 2 -0.255 8.069 12.689 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.031 5.867 11.860 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.396 8.633 12.231 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.311 8.440 10.491 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.036 6.479 11.928 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.590 8.142 11.946 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.485 8.246 9.488 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.809 6.631 9.420 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.830 5.615 10.137 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.466 7.114 10.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.532 6.537 8.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.653 7.979 8.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.038 6.526 7.896 1.00 0.00 H new ATOM 35 N LYS A 3 0.472 6.041 10.398 1.00 0.00 N ATOM 36 CA LYS A 3 1.292 5.769 9.222 1.00 0.00 C ATOM 37 C LYS A 3 1.183 4.315 8.793 1.00 0.00 C ATOM 38 O LYS A 3 1.941 3.860 7.936 1.00 0.00 O ATOM 39 CB LYS A 3 2.754 6.130 9.494 1.00 0.00 C ATOM 40 CG LYS A 3 3.378 5.332 10.629 1.00 0.00 C ATOM 41 CD LYS A 3 4.248 4.199 10.105 1.00 0.00 C ATOM 42 CE LYS A 3 3.646 2.839 10.422 1.00 0.00 C ATOM 43 NZ LYS A 3 4.066 1.802 9.439 1.00 0.00 N ATOM 0 H LYS A 3 0.917 5.811 11.286 1.00 0.00 H new ATOM 0 HA LYS A 3 0.918 6.390 8.407 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.334 5.968 8.586 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.819 7.192 9.729 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.979 5.994 11.253 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.591 4.924 11.263 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.369 4.301 9.027 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.242 4.269 10.546 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.948 2.533 11.424 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.559 2.916 10.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.634 0.890 9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.756 2.081 8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.102 1.710 9.453 1.00 0.00 H new ATOM 57 N VAL A 4 0.204 3.592 9.341 1.00 0.00 N ATOM 58 CA VAL A 4 -0.011 2.208 8.936 1.00 0.00 C ATOM 59 C VAL A 4 -0.231 2.173 7.430 1.00 0.00 C ATOM 60 O VAL A 4 -0.078 1.140 6.777 1.00 0.00 O ATOM 61 CB VAL A 4 -1.221 1.577 9.652 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.348 0.105 9.291 1.00 0.00 C ATOM 63 CG2 VAL A 4 -1.103 1.757 11.158 1.00 0.00 C ATOM 0 H VAL A 4 -0.440 3.937 10.053 1.00 0.00 H new ATOM 0 HA VAL A 4 0.868 1.627 9.214 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.124 2.087 9.318 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.208 -0.323 9.806 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.483 0.005 8.214 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.444 -0.423 9.594 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.966 1.305 11.647 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.192 1.275 11.512 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.067 2.820 11.396 1.00 0.00 H new ATOM 73 N SER A 5 -0.564 3.348 6.897 1.00 0.00 N ATOM 74 CA SER A 5 -0.787 3.553 5.479 1.00 0.00 C ATOM 75 C SER A 5 0.247 2.810 4.649 1.00 0.00 C ATOM 76 O SER A 5 -0.035 2.349 3.545 1.00 0.00 O ATOM 77 CB SER A 5 -0.709 5.050 5.185 1.00 0.00 C ATOM 78 OG SER A 5 -1.264 5.359 3.919 1.00 0.00 O ATOM 0 H SER A 5 -0.687 4.194 7.454 1.00 0.00 H new ATOM 0 HA SER A 5 -1.770 3.165 5.213 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.239 5.603 5.961 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.331 5.375 5.217 1.00 0.00 H new ATOM 0 HG SER A 5 -0.684 5.005 3.213 1.00 0.00 H new ATOM 84 N LYS A 6 1.441 2.698 5.202 1.00 0.00 N ATOM 85 CA LYS A 6 2.534 2.007 4.534 1.00 0.00 C ATOM 86 C LYS A 6 2.156 0.557 4.278 1.00 0.00 C ATOM 87 O LYS A 6 2.289 0.058 3.160 1.00 0.00 O ATOM 88 CB LYS A 6 3.810 2.080 5.375 1.00 0.00 C ATOM 89 CG LYS A 6 5.030 1.491 4.682 1.00 0.00 C ATOM 90 CD LYS A 6 6.099 2.544 4.429 1.00 0.00 C ATOM 91 CE LYS A 6 6.172 2.924 2.959 1.00 0.00 C ATOM 92 NZ LYS A 6 4.824 3.197 2.387 1.00 0.00 N ATOM 0 H LYS A 6 1.681 3.078 6.117 1.00 0.00 H new ATOM 0 HA LYS A 6 2.722 2.497 3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.012 3.122 5.625 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.646 1.553 6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.445 0.691 5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.729 1.043 3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.885 3.431 5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.068 2.166 4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.801 3.807 2.843 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.647 2.119 2.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.925 3.735 1.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.341 2.297 2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.264 3.750 3.067 1.00 0.00 H new ATOM 106 N ARG A 7 1.660 -0.113 5.314 1.00 0.00 N ATOM 107 CA ARG A 7 1.241 -1.500 5.180 1.00 0.00 C ATOM 108 C ARG A 7 0.103 -1.589 4.174 1.00 0.00 C ATOM 109 O ARG A 7 0.060 -2.497 3.343 1.00 0.00 O ATOM 110 CB ARG A 7 0.797 -2.065 6.530 1.00 0.00 C ATOM 111 CG ARG A 7 1.776 -3.066 7.122 1.00 0.00 C ATOM 112 CD ARG A 7 1.053 -4.192 7.843 1.00 0.00 C ATOM 113 NE ARG A 7 1.952 -5.293 8.180 1.00 0.00 N ATOM 114 CZ ARG A 7 1.545 -6.452 8.694 1.00 0.00 C ATOM 115 NH1 ARG A 7 0.256 -6.665 8.930 1.00 0.00 N ATOM 116 NH2 ARG A 7 2.429 -7.400 8.971 1.00 0.00 N ATOM 0 H ARG A 7 1.540 0.280 6.248 1.00 0.00 H new ATOM 0 HA ARG A 7 2.086 -2.091 4.827 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.662 -1.242 7.232 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.174 -2.546 6.412 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.398 -3.481 6.329 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.443 -2.557 7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.597 -3.805 8.754 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.244 -4.564 7.215 1.00 0.00 H new ATOM 0 HE ARG A 7 2.950 -5.167 8.012 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.428 -5.939 8.717 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.050 -7.555 9.324 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.420 -7.241 8.790 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.118 -8.288 9.365 1.00 0.00 H new ATOM 130 N LEU A 8 -0.805 -0.621 4.243 1.00 0.00 N ATOM 131 CA LEU A 8 -1.930 -0.571 3.325 1.00 0.00 C ATOM 132 C LEU A 8 -1.422 -0.335 1.912 1.00 0.00 C ATOM 133 O LEU A 8 -1.874 -0.975 0.962 1.00 0.00 O ATOM 134 CB LEU A 8 -2.905 0.538 3.727 1.00 0.00 C ATOM 135 CG LEU A 8 -3.794 0.215 4.929 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.964 1.440 5.815 1.00 0.00 C ATOM 137 CD2 LEU A 8 -5.148 -0.302 4.466 1.00 0.00 C ATOM 0 H LEU A 8 -0.781 0.137 4.925 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.460 -1.522 3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.334 1.440 3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.543 0.767 2.873 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.309 -0.566 5.515 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.600 1.189 6.664 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.989 1.766 6.176 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.426 2.243 5.241 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.768 -0.527 5.334 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.638 0.457 3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.009 -1.207 3.875 1.00 0.00 H new ATOM 149 N GLU A 9 -0.460 0.576 1.783 1.00 0.00 N ATOM 150 CA GLU A 9 0.125 0.876 0.486 1.00 0.00 C ATOM 151 C GLU A 9 0.819 -0.361 -0.074 1.00 0.00 C ATOM 152 O GLU A 9 0.935 -0.523 -1.289 1.00 0.00 O ATOM 153 CB GLU A 9 1.118 2.035 0.599 1.00 0.00 C ATOM 154 CG GLU A 9 0.913 3.116 -0.450 1.00 0.00 C ATOM 155 CD GLU A 9 0.095 4.283 0.068 1.00 0.00 C ATOM 156 OE1 GLU A 9 0.135 4.540 1.289 1.00 0.00 O ATOM 157 OE2 GLU A 9 -0.584 4.940 -0.748 1.00 0.00 O ATOM 0 H GLU A 9 -0.073 1.115 2.558 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.673 1.172 -0.195 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.032 2.481 1.590 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.132 1.644 0.512 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.884 3.479 -0.787 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.415 2.685 -1.318 1.00 0.00 H new ATOM 164 N LYS A 10 1.270 -1.240 0.821 1.00 0.00 N ATOM 165 CA LYS A 10 1.939 -2.466 0.410 1.00 0.00 C ATOM 166 C LYS A 10 0.940 -3.421 -0.236 1.00 0.00 C ATOM 167 O LYS A 10 1.235 -4.055 -1.249 1.00 0.00 O ATOM 168 CB LYS A 10 2.611 -3.136 1.611 1.00 0.00 C ATOM 169 CG LYS A 10 4.129 -3.159 1.524 1.00 0.00 C ATOM 170 CD LYS A 10 4.652 -4.555 1.226 1.00 0.00 C ATOM 171 CE LYS A 10 5.118 -5.258 2.491 1.00 0.00 C ATOM 172 NZ LYS A 10 6.397 -5.991 2.280 1.00 0.00 N ATOM 0 H LYS A 10 1.183 -1.123 1.831 1.00 0.00 H new ATOM 0 HA LYS A 10 2.707 -2.214 -0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.315 -2.613 2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.245 -4.159 1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.460 -2.472 0.745 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.553 -2.804 2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.869 -5.144 0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.479 -4.491 0.518 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.247 -4.525 3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.350 -5.957 2.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.681 -6.456 3.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.268 -6.708 1.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.137 -5.321 1.989 1.00 0.00 H new ATOM 186 N LEU A 11 -0.247 -3.511 0.358 1.00 0.00 N ATOM 187 CA LEU A 11 -1.296 -4.381 -0.159 1.00 0.00 C ATOM 188 C LEU A 11 -1.851 -3.838 -1.472 1.00 0.00 C ATOM 189 O LEU A 11 -2.226 -4.602 -2.362 1.00 0.00 O ATOM 190 CB LEU A 11 -2.423 -4.520 0.866 1.00 0.00 C ATOM 191 CG LEU A 11 -3.369 -5.700 0.633 1.00 0.00 C ATOM 192 CD1 LEU A 11 -2.901 -6.921 1.409 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.791 -5.329 1.027 1.00 0.00 C ATOM 0 H LEU A 11 -0.505 -2.992 1.197 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.862 -5.363 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.981 -4.618 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.008 -3.600 0.867 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.359 -5.944 -0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.586 -7.750 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.900 -7.200 1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.881 -6.690 2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.450 -6.180 0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.817 -5.058 2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.126 -4.483 0.427 1.00 0.00 H new ATOM 205 N PHE A 12 -1.900 -2.514 -1.585 1.00 0.00 N ATOM 206 CA PHE A 12 -2.411 -1.867 -2.789 1.00 0.00 C ATOM 207 C PHE A 12 -1.353 -1.828 -3.890 1.00 0.00 C ATOM 208 O PHE A 12 -1.669 -1.585 -5.055 1.00 0.00 O ATOM 209 CB PHE A 12 -2.880 -0.447 -2.467 1.00 0.00 C ATOM 210 CG PHE A 12 -4.150 -0.060 -3.170 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.292 -0.835 -3.040 1.00 0.00 C ATOM 212 CD2 PHE A 12 -4.202 1.077 -3.959 1.00 0.00 C ATOM 213 CE1 PHE A 12 -6.462 -0.482 -3.684 1.00 0.00 C ATOM 214 CE2 PHE A 12 -5.370 1.435 -4.607 1.00 0.00 C ATOM 215 CZ PHE A 12 -6.501 0.654 -4.469 1.00 0.00 C ATOM 0 H PHE A 12 -1.592 -1.868 -0.858 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.256 -2.453 -3.150 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.028 -0.357 -1.391 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.094 0.257 -2.740 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.267 -1.725 -2.428 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.320 1.691 -4.069 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.345 -1.094 -3.574 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.398 2.324 -5.220 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.414 0.931 -4.974 1.00 0.00 H new ATOM 225 N SER A 13 -0.097 -2.069 -3.519 1.00 0.00 N ATOM 226 CA SER A 13 0.999 -2.058 -4.482 1.00 0.00 C ATOM 227 C SER A 13 0.740 -3.050 -5.612 1.00 0.00 C ATOM 228 O SER A 13 1.135 -2.821 -6.755 1.00 0.00 O ATOM 229 CB SER A 13 2.320 -2.391 -3.786 1.00 0.00 C ATOM 230 OG SER A 13 3.364 -1.547 -4.241 1.00 0.00 O ATOM 0 H SER A 13 0.185 -2.274 -2.560 1.00 0.00 H new ATOM 0 HA SER A 13 1.065 -1.058 -4.910 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.204 -2.282 -2.708 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.582 -3.432 -3.975 1.00 0.00 H new ATOM 0 HG SER A 13 4.197 -1.779 -3.780 1.00 0.00 H new ATOM 236 N LYS A 14 0.073 -4.151 -5.284 1.00 0.00 N ATOM 237 CA LYS A 14 -0.242 -5.175 -6.272 1.00 0.00 C ATOM 238 C LYS A 14 -1.176 -4.622 -7.343 1.00 0.00 C ATOM 239 O LYS A 14 -0.971 -4.846 -8.536 1.00 0.00 O ATOM 240 CB LYS A 14 -0.880 -6.390 -5.592 1.00 0.00 C ATOM 241 CG LYS A 14 0.013 -7.621 -5.583 1.00 0.00 C ATOM 242 CD LYS A 14 -0.460 -8.663 -6.584 1.00 0.00 C ATOM 243 CE LYS A 14 -0.050 -8.301 -8.002 1.00 0.00 C ATOM 244 NZ LYS A 14 1.417 -8.449 -8.211 1.00 0.00 N ATOM 0 H LYS A 14 -0.260 -4.357 -4.342 1.00 0.00 H new ATOM 0 HA LYS A 14 0.686 -5.486 -6.751 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.135 -6.129 -4.565 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.813 -6.632 -6.100 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.037 -7.330 -5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.025 -8.055 -4.583 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.045 -9.636 -6.321 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.545 -8.754 -6.530 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.583 -8.938 -8.708 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.345 -7.273 -8.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.621 -8.478 -9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.912 -7.642 -7.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.744 -9.331 -7.768 1.00 0.00 H new ATOM 258 N ILE A 15 -2.201 -3.897 -6.908 1.00 0.00 N ATOM 259 CA ILE A 15 -3.168 -3.309 -7.826 1.00 0.00 C ATOM 260 C ILE A 15 -2.555 -2.143 -8.595 1.00 0.00 C ATOM 261 O ILE A 15 -2.928 -1.876 -9.737 1.00 0.00 O ATOM 262 CB ILE A 15 -4.417 -2.814 -7.075 1.00 0.00 C ATOM 263 CG1 ILE A 15 -4.943 -3.910 -6.140 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.492 -2.373 -8.059 1.00 0.00 C ATOM 265 CD1 ILE A 15 -5.730 -4.995 -6.847 1.00 0.00 C ATOM 0 H ILE A 15 -2.383 -3.703 -5.923 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.459 -4.090 -8.528 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.142 -1.951 -6.469 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.100 -4.366 -5.621 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.576 -3.452 -5.380 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.368 -2.026 -7.510 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -5.108 -1.563 -8.679 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.771 -3.214 -8.694 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.068 -5.733 -6.119 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.594 -4.553 -7.343 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.095 -5.481 -7.588 1.00 0.00 H new ATOM 277 N GLN A 16 -1.613 -1.452 -7.960 1.00 0.00 N ATOM 278 CA GLN A 16 -0.949 -0.313 -8.584 1.00 0.00 C ATOM 279 C GLN A 16 -0.242 -0.731 -9.870 1.00 0.00 C ATOM 280 O GLN A 16 -0.377 -0.078 -10.904 1.00 0.00 O ATOM 281 CB GLN A 16 0.057 0.310 -7.613 1.00 0.00 C ATOM 282 CG GLN A 16 0.098 1.828 -7.671 1.00 0.00 C ATOM 283 CD GLN A 16 0.964 2.429 -6.581 1.00 0.00 C ATOM 284 OE1 GLN A 16 1.867 3.220 -6.856 1.00 0.00 O ATOM 285 NE2 GLN A 16 0.693 2.056 -5.336 1.00 0.00 N ATOM 0 H GLN A 16 -1.293 -1.661 -7.014 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.709 0.427 -8.835 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.191 0.000 -6.598 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.051 -0.081 -7.832 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.476 2.141 -8.644 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.916 2.219 -7.582 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.065 1.398 -5.154 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.243 2.428 -4.561 1.00 0.00 H new ATOM 294 N ASN A 17 0.513 -1.822 -9.796 1.00 0.00 N ATOM 295 CA ASN A 17 1.242 -2.327 -10.954 1.00 0.00 C ATOM 296 C ASN A 17 0.365 -3.262 -11.784 1.00 0.00 C ATOM 297 O ASN A 17 0.727 -4.412 -12.034 1.00 0.00 O ATOM 298 CB ASN A 17 2.509 -3.057 -10.505 1.00 0.00 C ATOM 299 CG ASN A 17 3.621 -2.102 -10.119 1.00 0.00 C ATOM 300 OD1 ASN A 17 3.385 -1.091 -9.458 1.00 0.00 O ATOM 301 ND2 ASN A 17 4.843 -2.418 -10.532 1.00 0.00 N ATOM 0 H ASN A 17 0.636 -2.373 -8.947 1.00 0.00 H new ATOM 0 HA ASN A 17 1.523 -1.477 -11.576 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.274 -3.698 -9.656 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.855 -3.707 -11.309 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.631 -1.812 -10.303 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.993 -3.266 -11.078 1.00 0.00 H new ATOM 308 N ASP A 18 -0.790 -2.759 -12.207 1.00 0.00 N ATOM 309 CA ASP A 18 -1.721 -3.548 -13.008 1.00 0.00 C ATOM 310 C ASP A 18 -1.520 -3.288 -14.499 1.00 0.00 C ATOM 311 O ASP A 18 -2.462 -3.382 -15.286 1.00 0.00 O ATOM 312 CB ASP A 18 -3.164 -3.229 -12.608 1.00 0.00 C ATOM 313 CG ASP A 18 -3.851 -4.404 -11.939 1.00 0.00 C ATOM 314 OD1 ASP A 18 -3.705 -4.555 -10.708 1.00 0.00 O ATOM 315 OD2 ASP A 18 -4.534 -5.174 -12.647 1.00 0.00 O ATOM 0 H ASP A 18 -1.104 -1.809 -12.009 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.522 -4.603 -12.817 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.170 -2.374 -11.931 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.728 -2.938 -13.494 1.00 0.00 H new ATOM 320 N LYS A 19 -0.290 -2.962 -14.883 1.00 0.00 N ATOM 321 CA LYS A 19 0.027 -2.691 -16.281 1.00 0.00 C ATOM 322 C LYS A 19 0.303 -3.986 -17.037 1.00 0.00 C ATOM 323 O LYS A 19 0.920 -4.909 -16.506 1.00 0.00 O ATOM 324 CB LYS A 19 1.237 -1.760 -16.381 1.00 0.00 C ATOM 325 CG LYS A 19 1.200 -0.845 -17.594 1.00 0.00 C ATOM 326 CD LYS A 19 2.158 0.325 -17.439 1.00 0.00 C ATOM 327 CE LYS A 19 2.256 1.139 -18.719 1.00 0.00 C ATOM 328 NZ LYS A 19 3.027 0.425 -19.774 1.00 0.00 N ATOM 0 H LYS A 19 0.503 -2.879 -14.247 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.836 -2.203 -16.735 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.293 -1.151 -15.478 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.146 -2.361 -16.417 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.459 -1.413 -18.487 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.187 -0.470 -17.738 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.822 0.966 -16.624 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.146 -0.046 -17.166 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.254 1.358 -19.087 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.733 2.095 -18.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.187 1.064 -20.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.943 0.119 -19.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.490 -0.407 -20.093 1.00 0.00 H new HETATM 342 N NH2 A 20 -0.158 -4.052 -18.281 1.00 0.00 N TER 345 NH2 A 20