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 Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.012) 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 -13.030 -2.617 -2.141 1.00 0.00 C HETATM 2 O ACE A 1B -12.445 -2.030 -3.055 1.00 0.00 O HETATM 3 CH3 ACE A 1B -12.978 -4.142 -2.046 1.00 0.00 C HETATM 0 H1 ACE A 1B -12.527 -4.432 -1.097 1.00 0.00 H new HETATM 0 H2 ACE A 1B -13.989 -4.545 -2.105 1.00 0.00 H new HETATM 0 H3 ACE A 1B -12.381 -4.538 -2.868 1.00 0.00 H new ATOM 7 N GLU A 1 -13.744 -2.000 -1.184 1.00 0.00 N ATOM 8 CA GLU A 1 -14.064 -0.546 -1.219 1.00 0.00 C ATOM 9 C GLU A 1 -12.838 0.371 -0.901 1.00 0.00 C ATOM 10 O GLU A 1 -11.676 -0.006 -1.072 1.00 0.00 O ATOM 11 CB GLU A 1 -15.287 -0.340 -0.262 1.00 0.00 C ATOM 12 CG GLU A 1 -16.624 -0.888 -0.781 1.00 0.00 C ATOM 13 CD GLU A 1 -17.752 -0.808 0.250 1.00 0.00 C ATOM 14 OE1 GLU A 1 -18.034 -1.727 1.018 1.00 0.00 O ATOM 15 OE2 GLU A 1 -18.405 0.398 0.214 1.00 0.00 O ATOM 0 H GLU A 1 -14.117 -2.483 -0.367 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.327 -0.234 -2.230 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.064 -0.815 0.693 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.401 0.727 -0.068 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.915 -0.332 -1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.490 -1.927 -1.083 1.00 0.00 H new ATOM 23 N SER A 2 -13.130 1.600 -0.446 1.00 0.00 N ATOM 24 CA SER A 2 -12.119 2.631 -0.084 1.00 0.00 C ATOM 25 C SER A 2 -11.083 2.169 0.956 1.00 0.00 C ATOM 26 O SER A 2 -9.887 2.394 0.773 1.00 0.00 O ATOM 27 CB SER A 2 -12.853 3.898 0.369 1.00 0.00 C ATOM 28 OG SER A 2 -11.988 5.028 0.379 1.00 0.00 O ATOM 0 H SER A 2 -14.089 1.920 -0.314 1.00 0.00 H new ATOM 0 HA SER A 2 -11.526 2.834 -0.975 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.695 4.089 -0.296 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.264 3.744 1.367 1.00 0.00 H new ATOM 0 HG SER A 2 -12.487 5.819 0.671 1.00 0.00 H new ATOM 34 N ALA A 3 -11.572 1.539 2.038 1.00 0.00 N ATOM 35 CA ALA A 3 -10.692 0.976 3.100 1.00 0.00 C ATOM 36 C ALA A 3 -9.996 -0.403 2.837 1.00 0.00 C ATOM 37 O ALA A 3 -9.447 -1.064 3.723 1.00 0.00 O ATOM 38 CB ALA A 3 -11.470 0.975 4.412 1.00 0.00 C ATOM 0 H ALA A 3 -12.568 1.402 2.208 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.827 1.638 3.127 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.845 0.566 5.206 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.757 1.995 4.666 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.365 0.363 4.304 1.00 0.00 H new ATOM 44 N LYS A 4 -10.052 -0.773 1.566 1.00 0.00 N ATOM 45 CA LYS A 4 -9.458 -1.963 0.929 1.00 0.00 C ATOM 46 C LYS A 4 -8.938 -1.671 -0.537 1.00 0.00 C ATOM 47 O LYS A 4 -8.759 -2.567 -1.365 1.00 0.00 O ATOM 48 CB LYS A 4 -10.448 -3.148 1.033 1.00 0.00 C ATOM 49 CG LYS A 4 -9.876 -4.576 0.860 1.00 0.00 C ATOM 50 CD LYS A 4 -8.777 -5.014 1.855 1.00 0.00 C ATOM 51 CE LYS A 4 -9.227 -5.075 3.328 1.00 0.00 C ATOM 52 NZ LYS A 4 -8.145 -5.557 4.204 1.00 0.00 N ATOM 0 H LYS A 4 -10.556 -0.205 0.885 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.555 -2.248 1.469 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.933 -3.096 2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.225 -3.004 0.282 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.702 -5.284 0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.473 -4.660 -0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.411 -5.997 1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.937 -4.324 1.774 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.546 -4.085 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.091 -5.734 3.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.482 -5.586 5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.858 -6.512 3.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.330 -4.914 4.136 1.00 0.00 H new ATOM 65 N HIS A 5 -8.713 -0.378 -0.811 1.00 0.00 N ATOM 66 CA HIS A 5 -8.171 0.217 -2.050 1.00 0.00 C ATOM 67 C HIS A 5 -7.044 1.178 -1.563 1.00 0.00 C ATOM 68 O HIS A 5 -5.955 1.142 -2.140 1.00 0.00 O ATOM 69 CB HIS A 5 -9.221 0.840 -2.995 1.00 0.00 C ATOM 70 CG HIS A 5 -8.588 1.205 -4.336 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.242 2.500 -4.713 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.079 0.266 -5.249 1.00 0.00 C ATOM 73 CE1 HIS A 5 -7.542 2.205 -5.859 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.400 0.906 -6.266 1.00 0.00 N ATOM 0 H HIS A 5 -8.921 0.341 -0.118 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.770 -0.547 -2.717 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.039 0.137 -3.152 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.650 1.730 -2.535 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.202 -0.804 -5.167 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.102 3.002 -6.441 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.928 0.522 -7.085 1.00 0.00 H new ATOM 82 N MET A 6 -7.294 2.064 -0.563 1.00 0.00 N ATOM 83 CA MET A 6 -6.281 2.966 0.025 1.00 0.00 C ATOM 84 C MET A 6 -5.364 2.049 0.866 1.00 0.00 C ATOM 85 O MET A 6 -4.163 2.098 0.644 1.00 0.00 O ATOM 86 CB MET A 6 -6.876 4.158 0.821 1.00 0.00 C ATOM 87 CG MET A 6 -8.010 4.914 0.108 1.00 0.00 C ATOM 88 SD MET A 6 -7.866 6.695 0.400 1.00 0.00 S ATOM 89 CE MET A 6 -9.199 7.319 -0.643 1.00 0.00 C ATOM 0 H MET A 6 -8.217 2.169 -0.141 1.00 0.00 H new ATOM 0 HA MET A 6 -5.719 3.481 -0.754 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.250 3.787 1.775 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.075 4.862 1.045 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.974 4.711 -0.962 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.975 4.557 0.468 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.239 8.406 -0.571 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.016 7.031 -1.678 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.148 6.898 -0.311 1.00 0.00 H new ATOM 99 N PHE A 7 -5.903 1.207 1.778 1.00 0.00 N ATOM 100 CA PHE A 7 -5.120 0.235 2.580 1.00 0.00 C ATOM 101 C PHE A 7 -4.394 -0.811 1.679 1.00 0.00 C ATOM 102 O PHE A 7 -3.292 -1.236 2.031 1.00 0.00 O ATOM 103 CB PHE A 7 -6.075 -0.451 3.584 1.00 0.00 C ATOM 104 CG PHE A 7 -6.239 0.292 4.911 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.366 0.037 5.972 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.246 1.250 5.060 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.499 0.735 7.167 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.379 1.946 6.256 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.506 1.689 7.312 1.00 0.00 C ATOM 0 H PHE A 7 -6.902 1.182 1.980 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.336 0.765 3.121 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.055 -0.559 3.119 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.707 -1.456 3.788 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.587 -0.703 5.864 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.923 1.450 4.243 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.821 0.538 7.985 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.158 2.685 6.367 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.609 2.228 8.242 1.00 0.00 H new ATOM 119 N ASP A 8 -5.011 -1.223 0.544 1.00 0.00 N ATOM 120 CA ASP A 8 -4.386 -2.170 -0.429 1.00 0.00 C ATOM 121 C ASP A 8 -3.127 -1.499 -1.069 1.00 0.00 C ATOM 122 O ASP A 8 -2.059 -2.115 -1.116 1.00 0.00 O ATOM 123 CB ASP A 8 -5.426 -2.552 -1.507 1.00 0.00 C ATOM 124 CG ASP A 8 -5.044 -3.746 -2.392 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.502 -3.628 -3.490 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.374 -4.946 -1.815 1.00 0.00 O ATOM 0 H ASP A 8 -5.945 -0.916 0.274 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.067 -3.080 0.079 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.372 -2.775 -1.013 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.597 -1.686 -2.147 1.00 0.00 H new ATOM 132 N ARG A 9 -3.288 -0.233 -1.539 1.00 0.00 N ATOM 133 CA ARG A 9 -2.194 0.583 -2.121 1.00 0.00 C ATOM 134 C ARG A 9 -1.126 0.868 -1.043 1.00 0.00 C ATOM 135 O ARG A 9 0.018 0.450 -1.218 1.00 0.00 O ATOM 136 CB ARG A 9 -2.704 1.888 -2.784 1.00 0.00 C ATOM 137 CG ARG A 9 -3.592 1.737 -4.048 1.00 0.00 C ATOM 138 CD ARG A 9 -2.928 1.135 -5.306 1.00 0.00 C ATOM 139 NE ARG A 9 -1.856 2.002 -5.858 1.00 0.00 N ATOM 140 CZ ARG A 9 -1.071 1.678 -6.904 1.00 0.00 C ATOM 141 NH1 ARG A 9 -1.168 0.534 -7.581 1.00 0.00 N ATOM 142 NH2 ARG A 9 -0.150 2.546 -7.280 1.00 0.00 N ATOM 0 H ARG A 9 -4.186 0.250 -1.523 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.739 0.005 -2.925 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.269 2.448 -2.039 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.838 2.494 -3.049 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.449 1.116 -3.787 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.980 2.722 -4.309 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.510 0.159 -5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.688 0.972 -6.070 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.703 2.907 -5.414 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.869 -0.158 -7.315 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.541 0.350 -8.365 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.049 3.431 -6.782 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.461 2.332 -8.068 1.00 0.00 H new ATOM 155 N ILE A 10 -1.498 1.514 0.079 1.00 0.00 N ATOM 156 CA ILE A 10 -0.595 1.807 1.241 1.00 0.00 C ATOM 157 C ILE A 10 0.266 0.573 1.678 1.00 0.00 C ATOM 158 O ILE A 10 1.465 0.709 1.934 1.00 0.00 O ATOM 159 CB ILE A 10 -1.516 2.417 2.343 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.948 3.859 1.958 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.002 2.352 3.791 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.174 4.384 2.700 1.00 0.00 C ATOM 0 H ILE A 10 -2.448 1.858 0.219 1.00 0.00 H new ATOM 0 HA ILE A 10 0.184 2.525 0.985 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.381 1.755 2.360 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.113 4.534 2.144 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.150 3.888 0.887 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.734 2.809 4.458 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.851 1.311 4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.057 2.890 3.866 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.397 5.396 2.363 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.027 3.737 2.496 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.974 4.394 3.772 1.00 0.00 H new ATOM 174 N GLY A 11 -0.387 -0.604 1.737 1.00 0.00 N ATOM 175 CA GLY A 11 0.258 -1.893 2.062 1.00 0.00 C ATOM 176 C GLY A 11 1.421 -2.335 1.136 1.00 0.00 C ATOM 177 O GLY A 11 2.244 -3.146 1.563 1.00 0.00 O ATOM 0 H GLY A 11 -1.388 -0.688 1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.636 -1.838 3.083 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.506 -2.671 2.046 1.00 0.00 H new ATOM 181 N LYS A 12 1.405 -1.885 -0.134 1.00 0.00 N ATOM 182 CA LYS A 12 2.461 -2.139 -1.146 1.00 0.00 C ATOM 183 C LYS A 12 2.776 -0.851 -1.993 1.00 0.00 C ATOM 184 O LYS A 12 2.922 -0.889 -3.219 1.00 0.00 O ATOM 185 CB LYS A 12 2.196 -3.405 -2.013 1.00 0.00 C ATOM 186 CG LYS A 12 2.244 -4.757 -1.266 1.00 0.00 C ATOM 187 CD LYS A 12 2.118 -5.978 -2.203 1.00 0.00 C ATOM 188 CE LYS A 12 2.156 -7.345 -1.489 1.00 0.00 C ATOM 189 NZ LYS A 12 3.485 -7.681 -0.938 1.00 0.00 N ATOM 0 H LYS A 12 0.639 -1.319 -0.499 1.00 0.00 H new ATOM 0 HA LYS A 12 3.371 -2.375 -0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.216 -3.304 -2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.930 -3.431 -2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.182 -4.826 -0.715 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.439 -4.787 -0.531 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.183 -5.899 -2.757 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.926 -5.943 -2.934 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.425 -7.345 -0.681 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.855 -8.122 -2.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.443 -8.610 -0.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.183 -7.711 -1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.766 -6.959 -0.245 1.00 0.00 H new ATOM 202 N ASP A 13 2.926 0.291 -1.291 1.00 0.00 N ATOM 203 CA ASP A 13 3.281 1.620 -1.843 1.00 0.00 C ATOM 204 C ASP A 13 4.335 2.100 -0.864 1.00 0.00 C ATOM 205 O ASP A 13 5.459 2.333 -1.307 1.00 0.00 O ATOM 206 CB ASP A 13 2.102 2.571 -2.047 1.00 0.00 C ATOM 207 CG ASP A 13 2.376 3.755 -2.981 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.160 3.726 -4.192 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.892 4.835 -2.312 1.00 0.00 O ATOM 0 H ASP A 13 2.798 0.316 -0.279 1.00 0.00 H new ATOM 0 HA ASP A 13 3.647 1.571 -2.868 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.261 2.002 -2.444 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.795 2.958 -1.075 1.00 0.00 H new ATOM 215 N VAL A 14 3.974 2.345 0.414 1.00 0.00 N ATOM 216 CA VAL A 14 4.993 2.729 1.431 1.00 0.00 C ATOM 217 C VAL A 14 5.340 1.504 2.357 1.00 0.00 C ATOM 218 O VAL A 14 5.394 1.496 3.588 1.00 0.00 O ATOM 219 CB VAL A 14 4.723 4.070 2.120 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.669 5.193 1.071 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.465 4.048 3.006 1.00 0.00 C ATOM 0 H VAL A 14 3.018 2.288 0.765 1.00 0.00 H new ATOM 0 HA VAL A 14 5.924 2.962 0.914 1.00 0.00 H new ATOM 0 HB VAL A 14 5.551 4.265 2.801 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.477 6.145 1.566 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.622 5.244 0.544 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.870 4.987 0.358 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.327 5.026 3.467 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.594 3.808 2.396 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.581 3.294 3.784 1.00 0.00 H new ATOM 231 N TYR A 15 5.618 0.489 1.560 1.00 0.00 N ATOM 232 CA TYR A 15 6.055 -0.874 1.862 1.00 0.00 C ATOM 233 C TYR A 15 6.934 -1.198 0.612 1.00 0.00 C ATOM 234 O TYR A 15 8.023 -1.736 0.808 1.00 0.00 O ATOM 235 CB TYR A 15 4.930 -1.876 2.167 1.00 0.00 C ATOM 236 CG TYR A 15 5.443 -3.309 2.392 1.00 0.00 C ATOM 237 CD1 TYR A 15 6.022 -3.661 3.615 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.471 -4.221 1.330 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.621 -4.908 3.775 1.00 0.00 C ATOM 240 CE2 TYR A 15 6.071 -5.467 1.492 1.00 0.00 C ATOM 241 CZ TYR A 15 6.647 -5.812 2.714 1.00 0.00 C ATOM 242 OH TYR A 15 7.267 -7.027 2.860 1.00 0.00 O ATOM 0 H TYR A 15 5.533 0.612 0.551 1.00 0.00 H new ATOM 0 HA TYR A 15 6.599 -0.958 2.802 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.389 -1.547 3.054 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.218 -1.877 1.341 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.005 -2.963 4.439 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.026 -3.957 0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.066 -5.175 4.722 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.090 -6.167 0.670 1.00 0.00 H new ATOM 0 HH TYR A 15 7.192 -7.535 2.025 1.00 0.00 H new ATOM 252 N ASP A 16 6.461 -0.967 -0.651 1.00 0.00 N ATOM 253 CA ASP A 16 7.283 -1.186 -1.866 1.00 0.00 C ATOM 254 C ASP A 16 8.395 -0.090 -1.922 1.00 0.00 C ATOM 255 O ASP A 16 9.545 -0.434 -2.207 1.00 0.00 O ATOM 256 CB ASP A 16 6.407 -1.343 -3.118 1.00 0.00 C ATOM 257 CG ASP A 16 7.151 -1.787 -4.383 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.557 -1.002 -5.241 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.311 -3.148 -4.441 1.00 0.00 O ATOM 0 H ASP A 16 5.518 -0.631 -0.845 1.00 0.00 H new ATOM 0 HA ASP A 16 7.810 -2.139 -1.826 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.622 -2.068 -2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.916 -0.391 -3.320 1.00 0.00 H new ATOM 265 N LYS A 17 8.066 1.203 -1.669 1.00 0.00 N ATOM 266 CA LYS A 17 9.072 2.295 -1.621 1.00 0.00 C ATOM 267 C LYS A 17 9.975 2.175 -0.320 1.00 0.00 C ATOM 268 O LYS A 17 11.052 2.775 -0.268 1.00 0.00 O ATOM 269 CB LYS A 17 8.375 3.683 -1.669 1.00 0.00 C ATOM 270 CG LYS A 17 7.645 4.019 -2.992 1.00 0.00 C ATOM 271 CD LYS A 17 6.778 5.290 -2.894 1.00 0.00 C ATOM 272 CE LYS A 17 6.001 5.578 -4.192 1.00 0.00 C ATOM 273 NZ LYS A 17 5.174 6.791 -4.067 1.00 0.00 N ATOM 0 H LYS A 17 7.110 1.515 -1.495 1.00 0.00 H new ATOM 0 HA LYS A 17 9.716 2.200 -2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.654 3.736 -0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.124 4.453 -1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.382 4.148 -3.785 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.015 3.177 -3.277 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.073 5.182 -2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.415 6.143 -2.659 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.702 5.697 -5.018 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.365 4.726 -4.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.664 6.957 -4.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.489 6.666 -3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.784 7.607 -3.860 1.00 0.00 H new ATOM 286 N VAL A 18 9.520 1.405 0.708 1.00 0.00 N ATOM 287 CA VAL A 18 10.236 1.129 1.980 1.00 0.00 C ATOM 288 C VAL A 18 11.270 -0.010 1.779 1.00 0.00 C ATOM 289 O VAL A 18 12.447 0.181 2.104 1.00 0.00 O ATOM 290 CB VAL A 18 9.247 0.984 3.187 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.808 0.340 4.459 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.543 2.306 3.551 1.00 0.00 C ATOM 0 H VAL A 18 8.611 0.944 0.669 1.00 0.00 H new ATOM 0 HA VAL A 18 10.837 1.991 2.270 1.00 0.00 H new ATOM 0 HB VAL A 18 8.522 0.273 2.790 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.028 0.297 5.219 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.152 -0.670 4.234 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.643 0.934 4.830 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.872 2.141 4.394 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.289 3.053 3.823 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.970 2.661 2.694 1.00 0.00 H new ATOM 302 N LYS A 19 10.839 -1.178 1.268 1.00 0.00 N ATOM 303 CA LYS A 19 11.734 -2.325 0.969 1.00 0.00 C ATOM 304 C LYS A 19 12.813 -2.027 -0.146 1.00 0.00 C ATOM 305 O LYS A 19 13.772 -2.791 -0.282 1.00 0.00 O ATOM 306 CB LYS A 19 10.811 -3.521 0.601 1.00 0.00 C ATOM 307 CG LYS A 19 11.473 -4.916 0.629 1.00 0.00 C ATOM 308 CD LYS A 19 10.463 -6.055 0.359 1.00 0.00 C ATOM 309 CE LYS A 19 11.063 -7.475 0.378 1.00 0.00 C ATOM 310 NZ LYS A 19 11.445 -7.929 1.729 1.00 0.00 N ATOM 0 H LYS A 19 9.860 -1.359 1.048 1.00 0.00 H new ATOM 0 HA LYS A 19 12.341 -2.552 1.845 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.965 -3.527 1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.409 -3.351 -0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.266 -4.953 -0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.942 -5.073 1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.670 -6.002 1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.999 -5.886 -0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.339 -8.174 -0.041 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.941 -7.500 -0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.841 -8.889 1.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.158 -7.283 2.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.606 -7.936 2.343 1.00 0.00 H new ATOM 323 N GLU A 20 12.655 -0.922 -0.917 1.00 0.00 N ATOM 324 CA GLU A 20 13.586 -0.475 -1.965 1.00 0.00 C ATOM 325 C GLU A 20 14.715 0.412 -1.394 1.00 0.00 C ATOM 326 O GLU A 20 15.892 0.054 -1.430 1.00 0.00 O ATOM 327 CB GLU A 20 12.751 0.132 -3.111 1.00 0.00 C ATOM 328 CG GLU A 20 13.509 0.552 -4.385 1.00 0.00 C ATOM 329 CD GLU A 20 14.114 -0.611 -5.179 1.00 0.00 C ATOM 330 OE1 GLU A 20 13.490 -1.253 -6.024 1.00 0.00 O ATOM 331 OE2 GLU A 20 15.422 -0.849 -4.837 1.00 0.00 O ATOM 0 H GLU A 20 11.850 -0.304 -0.818 1.00 0.00 H new ATOM 0 HA GLU A 20 14.143 -1.309 -2.391 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.988 -0.593 -3.395 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.230 1.007 -2.723 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.827 1.102 -5.034 1.00 0.00 H new ATOM 0 HG3 GLU A 20 14.308 1.240 -4.107 1.00 0.00 H new HETATM 339 N NH2 A 21 14.374 1.525 -0.773 1.00 0.00 N TER 342 NH2 A 21