USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=3 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= -0.219 X(o=-0.22,f=-0.032) 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+ 150:sc= 0 (180deg=-0.673) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1B -13.075 -2.648 -2.202 1.00 0.00 C HETATM 2 O ACE A 1B -12.470 -2.076 -3.113 1.00 0.00 O HETATM 3 CH3 ACE A 1B -13.034 -4.171 -2.086 1.00 0.00 C HETATM 0 H1 ACE A 1B -12.602 -4.451 -1.125 1.00 0.00 H new HETATM 0 H2 ACE A 1B -14.046 -4.569 -2.158 1.00 0.00 H new HETATM 0 H3 ACE A 1B -12.425 -4.581 -2.891 1.00 0.00 H new ATOM 7 N GLU A 1 -13.798 -2.014 -1.263 1.00 0.00 N ATOM 8 CA GLU A 1 -14.103 -0.558 -1.318 1.00 0.00 C ATOM 9 C GLU A 1 -12.875 0.350 -0.981 1.00 0.00 C ATOM 10 O GLU A 1 -11.713 -0.035 -1.143 1.00 0.00 O ATOM 11 CB GLU A 1 -15.342 -0.337 -0.385 1.00 0.00 C ATOM 12 CG GLU A 1 -16.677 -0.865 -0.928 1.00 0.00 C ATOM 13 CD GLU A 1 -17.826 -0.763 0.077 1.00 0.00 C ATOM 14 OE1 GLU A 1 -18.596 0.196 0.131 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.892 -1.857 0.903 1.00 0.00 O ATOM 0 H GLU A 1 -14.189 -2.485 -0.447 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.342 -0.250 -2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.144 -0.817 0.574 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.444 0.731 -0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.940 -0.308 -1.827 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.554 -1.907 -1.223 1.00 0.00 H new ATOM 23 N SER A 2 -13.162 1.580 -0.523 1.00 0.00 N ATOM 24 CA SER A 2 -12.147 2.601 -0.144 1.00 0.00 C ATOM 25 C SER A 2 -11.123 2.121 0.900 1.00 0.00 C ATOM 26 O SER A 2 -9.924 2.345 0.732 1.00 0.00 O ATOM 27 CB SER A 2 -12.873 3.869 0.317 1.00 0.00 C ATOM 28 OG SER A 2 -12.000 4.993 0.342 1.00 0.00 O ATOM 0 H SER A 2 -14.120 1.907 -0.400 1.00 0.00 H new ATOM 0 HA SER A 2 -11.547 2.809 -1.030 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.710 4.073 -0.351 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.290 3.709 1.311 1.00 0.00 H new ATOM 0 HG SER A 2 -12.495 5.785 0.639 1.00 0.00 H new ATOM 34 N ALA A 3 -11.624 1.477 1.968 1.00 0.00 N ATOM 35 CA ALA A 3 -10.755 0.898 3.030 1.00 0.00 C ATOM 36 C ALA A 3 -10.040 -0.467 2.752 1.00 0.00 C ATOM 37 O ALA A 3 -9.473 -1.121 3.632 1.00 0.00 O ATOM 38 CB ALA A 3 -11.550 0.864 4.333 1.00 0.00 C ATOM 0 H ALA A 3 -12.622 1.340 2.127 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.897 1.568 3.079 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.932 0.443 5.126 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.847 1.877 4.604 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.439 0.248 4.201 1.00 0.00 H new ATOM 44 N LYS A 4 -10.107 -0.838 1.482 1.00 0.00 N ATOM 45 CA LYS A 4 -9.500 -2.016 0.833 1.00 0.00 C ATOM 46 C LYS A 4 -8.944 -1.688 -0.614 1.00 0.00 C ATOM 47 O LYS A 4 -8.713 -2.571 -1.444 1.00 0.00 O ATOM 48 CB LYS A 4 -10.465 -3.226 0.814 1.00 0.00 C ATOM 49 CG LYS A 4 -10.784 -3.880 2.176 1.00 0.00 C ATOM 50 CD LYS A 4 -11.715 -5.101 2.046 1.00 0.00 C ATOM 51 CE LYS A 4 -12.029 -5.753 3.405 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.920 -6.917 3.252 1.00 0.00 N ATOM 0 H LYS A 4 -10.632 -0.279 0.810 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.641 -2.297 1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.404 -2.905 0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.041 -3.989 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.854 -4.187 2.654 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.249 -3.141 2.829 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.647 -4.794 1.571 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.251 -5.839 1.392 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.101 -6.064 3.884 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.496 -5.020 4.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.112 -7.333 4.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.815 -6.614 2.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.463 -7.627 2.644 1.00 0.00 H new ATOM 65 N HIS A 5 -8.740 -0.388 -0.874 1.00 0.00 N ATOM 66 CA HIS A 5 -8.179 0.228 -2.094 1.00 0.00 C ATOM 67 C HIS A 5 -7.059 1.181 -1.583 1.00 0.00 C ATOM 68 O HIS A 5 -5.958 1.137 -2.133 1.00 0.00 O ATOM 69 CB HIS A 5 -9.243 0.873 -3.009 1.00 0.00 C ATOM 70 CG HIS A 5 -8.647 1.366 -4.324 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.745 2.671 -4.794 1.00 0.00 N ATOM 72 CD2 HIS A 5 -7.856 0.581 -5.180 1.00 0.00 C ATOM 73 CE1 HIS A 5 -7.984 2.541 -5.931 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.416 1.337 -6.248 1.00 0.00 N ATOM 0 H HIS A 5 -8.982 0.321 -0.182 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.757 -0.513 -2.773 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.029 0.147 -3.217 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.710 1.708 -2.488 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.626 -0.463 -5.025 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.834 3.393 -6.577 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.835 1.074 -7.044 1.00 0.00 H new ATOM 82 N MET A 6 -7.327 2.058 -0.581 1.00 0.00 N ATOM 83 CA MET A 6 -6.327 2.955 0.034 1.00 0.00 C ATOM 84 C MET A 6 -5.417 2.033 0.879 1.00 0.00 C ATOM 85 O MET A 6 -4.212 2.108 0.689 1.00 0.00 O ATOM 86 CB MET A 6 -6.941 4.134 0.835 1.00 0.00 C ATOM 87 CG MET A 6 -8.081 4.885 0.121 1.00 0.00 C ATOM 88 SD MET A 6 -7.981 6.672 0.412 1.00 0.00 S ATOM 89 CE MET A 6 -8.731 6.816 2.048 1.00 0.00 C ATOM 0 H MET A 6 -8.258 2.159 -0.176 1.00 0.00 H new ATOM 0 HA MET A 6 -5.754 3.480 -0.731 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.317 3.752 1.784 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.149 4.845 1.069 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.035 4.686 -0.950 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.042 4.511 0.474 1.00 0.00 H new ATOM 0 HE1 MET A 6 -8.737 7.862 2.355 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.754 6.442 2.013 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.155 6.231 2.765 1.00 0.00 H new ATOM 99 N PHE A 7 -5.963 1.163 1.760 1.00 0.00 N ATOM 100 CA PHE A 7 -5.184 0.186 2.560 1.00 0.00 C ATOM 101 C PHE A 7 -4.428 -0.832 1.653 1.00 0.00 C ATOM 102 O PHE A 7 -3.326 -1.248 2.017 1.00 0.00 O ATOM 103 CB PHE A 7 -6.147 -0.530 3.533 1.00 0.00 C ATOM 104 CG PHE A 7 -6.329 0.181 4.875 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.479 -0.109 5.945 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.329 1.146 5.030 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.626 0.561 7.155 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.477 1.813 6.240 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.626 1.521 7.305 1.00 0.00 C ATOM 0 H PHE A 7 -6.966 1.118 1.938 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.418 0.715 3.127 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.121 -0.631 3.054 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.776 -1.538 3.717 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.706 -0.855 5.832 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.989 1.374 4.206 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.965 0.337 7.979 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.251 2.557 6.355 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.741 2.038 8.246 1.00 0.00 H new ATOM 119 N ASP A 8 -5.021 -1.233 0.501 1.00 0.00 N ATOM 120 CA ASP A 8 -4.364 -2.153 -0.479 1.00 0.00 C ATOM 121 C ASP A 8 -3.098 -1.450 -1.075 1.00 0.00 C ATOM 122 O ASP A 8 -2.019 -2.047 -1.110 1.00 0.00 O ATOM 123 CB ASP A 8 -5.377 -2.523 -1.587 1.00 0.00 C ATOM 124 CG ASP A 8 -4.957 -3.686 -2.495 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.398 -3.530 -3.579 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.273 -4.907 -1.955 1.00 0.00 O ATOM 0 H ASP A 8 -5.956 -0.936 0.222 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.046 -3.072 0.014 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.328 -2.775 -1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.550 -1.643 -2.207 1.00 0.00 H new ATOM 132 N ARG A 9 -3.271 -0.178 -1.521 1.00 0.00 N ATOM 133 CA ARG A 9 -2.184 0.676 -2.061 1.00 0.00 C ATOM 134 C ARG A 9 -1.134 0.947 -0.965 1.00 0.00 C ATOM 135 O ARG A 9 0.018 0.552 -1.136 1.00 0.00 O ATOM 136 CB ARG A 9 -2.731 1.998 -2.643 1.00 0.00 C ATOM 137 CG ARG A 9 -3.439 1.870 -4.016 1.00 0.00 C ATOM 138 CD ARG A 9 -4.348 3.055 -4.413 1.00 0.00 C ATOM 139 NE ARG A 9 -3.625 4.341 -4.599 1.00 0.00 N ATOM 140 CZ ARG A 9 -3.650 5.381 -3.739 1.00 0.00 C ATOM 141 NH1 ARG A 9 -4.329 5.388 -2.593 1.00 0.00 N ATOM 142 NH2 ARG A 9 -2.954 6.458 -4.051 1.00 0.00 N ATOM 0 H ARG A 9 -4.179 0.286 -1.515 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.707 0.140 -2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.433 2.428 -1.929 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.905 2.702 -2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.678 1.745 -4.786 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.040 0.961 -4.011 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.868 2.806 -5.338 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.110 3.187 -3.645 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.065 4.446 -5.445 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.875 4.571 -2.319 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.303 6.210 -1.990 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.420 6.486 -4.919 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.951 7.262 -3.424 1.00 0.00 H new ATOM 155 N ILE A 10 -1.534 1.557 0.167 1.00 0.00 N ATOM 156 CA ILE A 10 -0.655 1.834 1.351 1.00 0.00 C ATOM 157 C ILE A 10 0.213 0.600 1.770 1.00 0.00 C ATOM 158 O ILE A 10 1.408 0.742 2.047 1.00 0.00 O ATOM 159 CB ILE A 10 -1.604 2.408 2.449 1.00 0.00 C ATOM 160 CG1 ILE A 10 -2.044 3.853 2.090 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.115 2.313 3.905 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.289 4.350 2.819 1.00 0.00 C ATOM 0 H ILE A 10 -2.492 1.882 0.300 1.00 0.00 H new ATOM 0 HA ILE A 10 0.120 2.567 1.130 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.463 1.738 2.434 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.219 4.532 2.307 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.225 3.905 1.016 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.863 2.746 4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.957 1.267 4.168 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.177 2.859 4.010 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.515 5.368 2.501 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.132 3.701 2.584 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.110 4.337 3.894 1.00 0.00 H new ATOM 174 N GLY A 11 -0.427 -0.585 1.788 1.00 0.00 N ATOM 175 CA GLY A 11 0.226 -1.874 2.090 1.00 0.00 C ATOM 176 C GLY A 11 1.397 -2.294 1.163 1.00 0.00 C ATOM 177 O GLY A 11 2.203 -3.130 1.570 1.00 0.00 O ATOM 0 H GLY A 11 -1.424 -0.675 1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.599 -1.835 3.114 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.532 -2.656 2.056 1.00 0.00 H new ATOM 181 N LYS A 12 1.404 -1.798 -0.089 1.00 0.00 N ATOM 182 CA LYS A 12 2.471 -2.025 -1.096 1.00 0.00 C ATOM 183 C LYS A 12 2.811 -0.710 -1.892 1.00 0.00 C ATOM 184 O LYS A 12 3.008 -0.716 -3.111 1.00 0.00 O ATOM 185 CB LYS A 12 2.205 -3.257 -2.011 1.00 0.00 C ATOM 186 CG LYS A 12 2.237 -4.635 -1.312 1.00 0.00 C ATOM 187 CD LYS A 12 2.109 -5.821 -2.292 1.00 0.00 C ATOM 188 CE LYS A 12 2.127 -7.212 -1.627 1.00 0.00 C ATOM 189 NZ LYS A 12 3.445 -7.580 -1.073 1.00 0.00 N ATOM 0 H LYS A 12 0.648 -1.211 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 12 3.372 -2.289 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.230 -3.132 -2.481 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.946 -3.259 -2.810 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.170 -4.731 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.426 -4.685 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.180 -5.713 -2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.924 -5.768 -3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.386 -7.234 -0.828 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.827 -7.961 -2.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.389 -8.524 -0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.152 -7.590 -1.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.724 -6.885 -0.351 1.00 0.00 H new ATOM 202 N ASP A 13 2.927 0.416 -1.157 1.00 0.00 N ATOM 203 CA ASP A 13 3.294 1.759 -1.667 1.00 0.00 C ATOM 204 C ASP A 13 4.352 2.207 -0.677 1.00 0.00 C ATOM 205 O ASP A 13 5.478 2.441 -1.117 1.00 0.00 O ATOM 206 CB ASP A 13 2.116 2.715 -1.846 1.00 0.00 C ATOM 207 CG ASP A 13 2.395 3.944 -2.716 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.746 5.031 -2.259 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.211 3.687 -4.051 1.00 0.00 O ATOM 0 H ASP A 13 2.761 0.417 -0.151 1.00 0.00 H new ATOM 0 HA ASP A 13 3.668 1.741 -2.691 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.284 2.162 -2.283 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.792 3.053 -0.862 1.00 0.00 H new ATOM 215 N VAL A 14 3.992 2.425 0.605 1.00 0.00 N ATOM 216 CA VAL A 14 5.017 2.776 1.631 1.00 0.00 C ATOM 217 C VAL A 14 5.366 1.534 2.531 1.00 0.00 C ATOM 218 O VAL A 14 5.488 1.523 3.757 1.00 0.00 O ATOM 219 CB VAL A 14 4.758 4.105 2.350 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.714 5.248 1.324 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.501 4.073 3.236 1.00 0.00 C ATOM 0 H VAL A 14 3.035 2.369 0.954 1.00 0.00 H new ATOM 0 HA VAL A 14 5.947 3.008 1.112 1.00 0.00 H new ATOM 0 HB VAL A 14 5.586 4.281 3.036 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.530 6.191 1.838 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.667 5.302 0.798 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.914 5.063 0.607 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.371 5.042 3.718 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.628 3.854 2.621 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.612 3.301 3.997 1.00 0.00 H new ATOM 231 N TYR A 15 5.586 0.516 1.718 1.00 0.00 N ATOM 232 CA TYR A 15 5.999 -0.857 2.004 1.00 0.00 C ATOM 233 C TYR A 15 6.914 -1.183 0.791 1.00 0.00 C ATOM 234 O TYR A 15 7.996 -1.733 1.013 1.00 0.00 O ATOM 235 CB TYR A 15 4.847 -1.837 2.270 1.00 0.00 C ATOM 236 CG TYR A 15 5.321 -3.276 2.524 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.835 -3.632 3.774 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.354 -4.204 1.476 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.362 -4.904 3.980 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.880 -5.476 1.684 1.00 0.00 C ATOM 241 CZ TYR A 15 6.382 -5.829 2.936 1.00 0.00 C ATOM 242 OH TYR A 15 6.920 -7.075 3.133 1.00 0.00 O ATOM 0 H TYR A 15 5.465 0.644 0.713 1.00 0.00 H new ATOM 0 HA TYR A 15 6.524 -0.965 2.953 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.277 -1.492 3.133 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.169 -1.830 1.417 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.823 -2.917 4.584 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.970 -3.932 0.504 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.756 -5.175 4.949 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.899 -6.191 0.874 1.00 0.00 H new ATOM 0 HH TYR A 15 6.853 -7.595 2.305 1.00 0.00 H new ATOM 252 N ASP A 16 6.480 -0.937 -0.476 1.00 0.00 N ATOM 253 CA ASP A 16 7.345 -1.159 -1.652 1.00 0.00 C ATOM 254 C ASP A 16 8.410 -0.027 -1.741 1.00 0.00 C ATOM 255 O ASP A 16 9.545 -0.338 -2.110 1.00 0.00 O ATOM 256 CB ASP A 16 6.517 -1.427 -2.915 1.00 0.00 C ATOM 257 CG ASP A 16 7.312 -1.963 -4.112 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.749 -1.246 -5.011 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.480 -3.323 -4.055 1.00 0.00 O ATOM 0 H ASP A 16 5.547 -0.590 -0.700 1.00 0.00 H new ATOM 0 HA ASP A 16 7.922 -2.077 -1.542 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.731 -2.142 -2.671 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.024 -0.501 -3.211 1.00 0.00 H new ATOM 265 N LYS A 17 8.084 1.251 -1.418 1.00 0.00 N ATOM 266 CA LYS A 17 9.076 2.349 -1.412 1.00 0.00 C ATOM 267 C LYS A 17 10.115 2.157 -0.241 1.00 0.00 C ATOM 268 O LYS A 17 11.241 2.646 -0.368 1.00 0.00 O ATOM 269 CB LYS A 17 8.326 3.706 -1.347 1.00 0.00 C ATOM 270 CG LYS A 17 9.183 4.967 -1.600 1.00 0.00 C ATOM 271 CD LYS A 17 8.443 6.314 -1.425 1.00 0.00 C ATOM 272 CE LYS A 17 7.396 6.690 -2.497 1.00 0.00 C ATOM 273 NZ LYS A 17 6.087 6.034 -2.309 1.00 0.00 N ATOM 0 H LYS A 17 7.142 1.543 -1.159 1.00 0.00 H new ATOM 0 HA LYS A 17 9.660 2.336 -2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.518 3.687 -2.079 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.864 3.796 -0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.036 4.949 -0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.581 4.919 -2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.944 6.302 -0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.190 7.107 -1.389 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.254 7.771 -2.490 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.786 6.426 -3.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.334 6.649 -2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.076 5.128 -2.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.927 5.863 -1.296 1.00 0.00 H new ATOM 286 N VAL A 18 9.756 1.450 0.871 1.00 0.00 N ATOM 287 CA VAL A 18 10.656 1.164 2.007 1.00 0.00 C ATOM 288 C VAL A 18 11.599 -0.023 1.693 1.00 0.00 C ATOM 289 O VAL A 18 12.820 0.104 1.832 1.00 0.00 O ATOM 290 CB VAL A 18 9.931 1.072 3.386 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.872 2.168 3.643 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.366 -0.288 3.835 1.00 0.00 C ATOM 0 H VAL A 18 8.821 1.063 0.995 1.00 0.00 H new ATOM 0 HA VAL A 18 11.298 2.037 2.129 1.00 0.00 H new ATOM 0 HB VAL A 18 10.803 1.243 4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.425 2.019 4.626 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.347 3.149 3.606 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.097 2.111 2.879 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.895 -0.182 4.812 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.627 -0.632 3.111 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.176 -1.015 3.900 1.00 0.00 H new ATOM 302 N LYS A 19 11.011 -1.161 1.276 1.00 0.00 N ATOM 303 CA LYS A 19 11.770 -2.376 0.872 1.00 0.00 C ATOM 304 C LYS A 19 12.741 -2.141 -0.352 1.00 0.00 C ATOM 305 O LYS A 19 13.657 -2.939 -0.565 1.00 0.00 O ATOM 306 CB LYS A 19 10.736 -3.511 0.614 1.00 0.00 C ATOM 307 CG LYS A 19 11.278 -4.943 0.395 1.00 0.00 C ATOM 308 CD LYS A 19 11.994 -5.563 1.618 1.00 0.00 C ATOM 309 CE LYS A 19 12.479 -7.013 1.419 1.00 0.00 C ATOM 310 NZ LYS A 19 11.378 -7.996 1.371 1.00 0.00 N ATOM 0 H LYS A 19 9.999 -1.271 1.207 1.00 0.00 H new ATOM 0 HA LYS A 19 12.445 -2.661 1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.050 -3.538 1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.149 -3.237 -0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.448 -5.590 0.112 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.972 -4.928 -0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.851 -4.940 1.873 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.315 -5.536 2.470 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.051 -7.073 0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.157 -7.277 2.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.770 -8.950 1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.845 -7.964 2.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.743 -7.767 0.580 1.00 0.00 H new ATOM 323 N GLU A 20 12.538 -1.047 -1.127 1.00 0.00 N ATOM 324 CA GLU A 20 13.370 -0.647 -2.274 1.00 0.00 C ATOM 325 C GLU A 20 14.572 0.216 -1.828 1.00 0.00 C ATOM 326 O GLU A 20 15.730 -0.187 -1.947 1.00 0.00 O ATOM 327 CB GLU A 20 12.450 -0.035 -3.347 1.00 0.00 C ATOM 328 CG GLU A 20 13.120 0.312 -4.691 1.00 0.00 C ATOM 329 CD GLU A 20 12.128 0.865 -5.716 1.00 0.00 C ATOM 330 OE1 GLU A 20 11.553 0.164 -6.548 1.00 0.00 O ATOM 331 OE2 GLU A 20 11.959 2.221 -5.597 1.00 0.00 O ATOM 0 H GLU A 20 11.765 -0.403 -0.960 1.00 0.00 H new ATOM 0 HA GLU A 20 13.853 -1.506 -2.740 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.635 -0.732 -3.539 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.004 0.873 -2.941 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.908 1.045 -4.521 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.597 -0.580 -5.097 1.00 0.00 H new HETATM 339 N NH2 A 21 14.322 1.355 -1.213 1.00 0.00 N TER 342 NH2 A 21