USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 164 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 ASP N :NH3+ 133:sc= 0.0301 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0.0754 X(o=0.075,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.280 5.500 0.152 1.00 0.00 N ATOM 2 CA ASP A 1 2.367 4.390 -0.250 1.00 0.00 C ATOM 3 C ASP A 1 3.146 3.077 -0.361 1.00 0.00 C ATOM 4 O ASP A 1 4.285 2.984 0.055 1.00 0.00 O ATOM 5 CB ASP A 1 1.817 4.805 -1.616 1.00 0.00 C ATOM 6 CG ASP A 1 0.510 5.579 -1.426 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.451 4.977 -0.977 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.494 6.759 -1.734 1.00 0.00 O1- ATOM 0 H1 ASP A 1 3.114 6.325 -0.460 1.00 0.00 H new ATOM 0 H2 ASP A 1 3.095 5.760 1.142 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.268 5.190 0.054 1.00 0.00 H new ATOM 0 HA ASP A 1 1.572 4.226 0.477 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.545 5.423 -2.141 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.644 3.924 -2.233 1.00 0.00 H new ATOM 15 N ILE A 2 2.541 2.063 -0.919 1.00 0.00 N ATOM 16 CA ILE A 2 3.246 0.754 -1.058 1.00 0.00 C ATOM 17 C ILE A 2 4.412 0.885 -2.043 1.00 0.00 C ATOM 18 O ILE A 2 5.390 0.168 -1.959 1.00 0.00 O ATOM 19 CB ILE A 2 2.192 -0.214 -1.599 1.00 0.00 C ATOM 20 CG1 ILE A 2 1.036 -0.321 -0.600 1.00 0.00 C ATOM 21 CG2 ILE A 2 2.816 -1.596 -1.800 1.00 0.00 C ATOM 22 CD1 ILE A 2 -0.109 -1.118 -1.227 1.00 0.00 C ATOM 0 H ILE A 2 1.589 2.084 -1.285 1.00 0.00 H new ATOM 0 HA ILE A 2 3.665 0.409 -0.112 1.00 0.00 H new ATOM 0 HB ILE A 2 1.819 0.158 -2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.375 -0.809 0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.690 0.674 -0.320 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.062 -2.283 -2.185 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.639 -1.524 -2.511 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.192 -1.968 -0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.932 -1.194 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.454 -0.611 -2.128 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.242 -2.117 -1.484 1.00 0.00 H new ATOM 34 N PHE A 3 4.315 1.797 -2.971 1.00 0.00 N ATOM 35 CA PHE A 3 5.420 1.979 -3.960 1.00 0.00 C ATOM 36 C PHE A 3 6.218 3.241 -3.626 1.00 0.00 C ATOM 37 O PHE A 3 6.768 3.889 -4.494 1.00 0.00 O ATOM 38 CB PHE A 3 4.738 2.110 -5.329 1.00 0.00 C ATOM 39 CG PHE A 3 3.654 3.163 -5.275 1.00 0.00 C ATOM 40 CD1 PHE A 3 2.314 2.779 -5.133 1.00 0.00 C ATOM 41 CD2 PHE A 3 3.985 4.521 -5.368 1.00 0.00 C ATOM 42 CE1 PHE A 3 1.308 3.749 -5.083 1.00 0.00 C ATOM 43 CE2 PHE A 3 2.978 5.492 -5.318 1.00 0.00 C ATOM 44 CZ PHE A 3 1.639 5.107 -5.176 1.00 0.00 C ATOM 0 H PHE A 3 3.520 2.425 -3.089 1.00 0.00 H new ATOM 0 HA PHE A 3 6.121 1.144 -3.948 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.475 2.376 -6.087 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.310 1.152 -5.623 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.058 1.732 -5.062 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.017 4.819 -5.478 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.276 3.451 -4.973 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.234 6.539 -5.389 1.00 0.00 H new ATOM 0 HZ PHE A 3 0.862 5.856 -5.138 1.00 0.00 H new ATOM 54 N GLY A 4 6.282 3.589 -2.370 1.00 0.00 N ATOM 55 CA GLY A 4 7.043 4.806 -1.967 1.00 0.00 C ATOM 56 C GLY A 4 7.688 4.583 -0.597 1.00 0.00 C ATOM 57 O GLY A 4 8.796 5.016 -0.346 1.00 0.00 O ATOM 0 H GLY A 4 5.839 3.082 -1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.810 5.029 -2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.376 5.667 -1.930 1.00 0.00 H new ATOM 61 N ALA A 5 7.005 3.911 0.294 1.00 0.00 N ATOM 62 CA ALA A 5 7.582 3.664 1.648 1.00 0.00 C ATOM 63 C ALA A 5 8.511 2.447 1.617 1.00 0.00 C ATOM 64 O ALA A 5 9.468 2.367 2.361 1.00 0.00 O ATOM 65 CB ALA A 5 6.379 3.395 2.548 1.00 0.00 C ATOM 0 H ALA A 5 6.074 3.523 0.142 1.00 0.00 H new ATOM 0 HA ALA A 5 8.176 4.507 2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.721 3.203 3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.720 4.263 2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.835 2.526 2.178 1.00 0.00 H new ATOM 71 N ILE A 6 8.232 1.499 0.764 1.00 0.00 N ATOM 72 CA ILE A 6 9.094 0.286 0.684 1.00 0.00 C ATOM 73 C ILE A 6 10.380 0.588 -0.099 1.00 0.00 C ATOM 74 O ILE A 6 11.248 -0.255 -0.227 1.00 0.00 O ATOM 75 CB ILE A 6 8.241 -0.760 -0.043 1.00 0.00 C ATOM 76 CG1 ILE A 6 8.941 -2.123 0.013 1.00 0.00 C ATOM 77 CG2 ILE A 6 8.044 -0.347 -1.506 1.00 0.00 C ATOM 78 CD1 ILE A 6 8.231 -3.020 1.029 1.00 0.00 C ATOM 0 H ILE A 6 7.443 1.513 0.118 1.00 0.00 H new ATOM 0 HA ILE A 6 9.409 -0.061 1.668 1.00 0.00 H new ATOM 0 HB ILE A 6 7.269 -0.829 0.445 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.929 -2.591 -0.972 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.987 -1.995 0.293 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.437 -1.095 -2.017 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.540 0.619 -1.547 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.014 -0.271 -1.996 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.728 -3.989 1.069 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.266 -2.553 2.013 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.192 -3.158 0.729 1.00 0.00 H new ATOM 90 N TRP A 7 10.510 1.778 -0.627 1.00 0.00 N ATOM 91 CA TRP A 7 11.741 2.116 -1.401 1.00 0.00 C ATOM 92 C TRP A 7 12.849 2.601 -0.454 1.00 0.00 C ATOM 93 O TRP A 7 13.935 2.060 -0.459 1.00 0.00 O ATOM 94 CB TRP A 7 11.318 3.224 -2.370 1.00 0.00 C ATOM 95 CG TRP A 7 11.283 2.690 -3.768 1.00 0.00 C ATOM 96 CD1 TRP A 7 10.798 1.479 -4.127 1.00 0.00 C ATOM 97 CD2 TRP A 7 11.741 3.327 -4.995 1.00 0.00 C ATOM 98 NE1 TRP A 7 10.930 1.331 -5.495 1.00 0.00 N ATOM 99 CE2 TRP A 7 11.506 2.444 -6.076 1.00 0.00 C ATOM 100 CE3 TRP A 7 12.332 4.572 -5.273 1.00 0.00 C ATOM 101 CZ2 TRP A 7 11.846 2.784 -7.386 1.00 0.00 C ATOM 102 CZ3 TRP A 7 12.675 4.919 -6.591 1.00 0.00 C ATOM 103 CH2 TRP A 7 12.432 4.026 -7.645 1.00 0.00 C ATOM 0 H TRP A 7 9.821 2.526 -0.556 1.00 0.00 H new ATOM 0 HA TRP A 7 12.143 1.254 -1.934 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.336 3.607 -2.093 1.00 0.00 H new ATOM 0 HB3 TRP A 7 12.015 4.060 -2.308 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.376 0.747 -3.454 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.638 0.502 -6.012 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.524 5.266 -4.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.658 2.092 -8.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 13.128 5.878 -6.793 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.698 4.298 -8.656 1.00 0.00 H new ATOM 114 N PRO A 8 12.543 3.602 0.339 1.00 0.00 N ATOM 115 CA PRO A 8 13.548 4.132 1.296 1.00 0.00 C ATOM 116 C PRO A 8 14.011 3.026 2.246 1.00 0.00 C ATOM 117 O PRO A 8 15.117 3.049 2.748 1.00 0.00 O ATOM 118 CB PRO A 8 12.801 5.219 2.069 1.00 0.00 C ATOM 119 CG PRO A 8 11.585 5.535 1.257 1.00 0.00 C ATOM 120 CD PRO A 8 11.268 4.323 0.423 1.00 0.00 C ATOM 0 HA PRO A 8 14.439 4.513 0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.526 4.872 3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 8 13.424 6.104 2.200 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.745 5.784 1.906 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.764 6.402 0.621 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.494 3.711 0.887 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.903 4.604 -0.565 1.00 0.00 H new ATOM 128 N LEU A 9 13.171 2.059 2.495 1.00 0.00 N ATOM 129 CA LEU A 9 13.560 0.951 3.414 1.00 0.00 C ATOM 130 C LEU A 9 14.589 0.038 2.741 1.00 0.00 C ATOM 131 O LEU A 9 15.686 -0.137 3.232 1.00 0.00 O ATOM 132 CB LEU A 9 12.264 0.188 3.689 1.00 0.00 C ATOM 133 CG LEU A 9 12.544 -0.949 4.675 1.00 0.00 C ATOM 134 CD1 LEU A 9 12.162 -0.506 6.090 1.00 0.00 C ATOM 135 CD2 LEU A 9 11.716 -2.178 4.287 1.00 0.00 C ATOM 0 H LEU A 9 12.232 1.988 2.102 1.00 0.00 H new ATOM 0 HA LEU A 9 14.018 1.320 4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.512 0.862 4.098 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.861 -0.213 2.759 1.00 0.00 H new ATOM 0 HG LEU A 9 13.604 -1.199 4.646 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.362 -1.316 6.791 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.750 0.368 6.369 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.102 -0.254 6.119 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.915 -2.988 4.989 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.656 -1.926 4.315 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.987 -2.496 3.280 1.00 0.00 H new ATOM 147 N ALA A 10 14.244 -0.544 1.623 1.00 0.00 N ATOM 148 CA ALA A 10 15.207 -1.447 0.923 1.00 0.00 C ATOM 149 C ALA A 10 16.507 -0.701 0.621 1.00 0.00 C ATOM 150 O ALA A 10 17.578 -1.275 0.620 1.00 0.00 O ATOM 151 CB ALA A 10 14.509 -1.852 -0.375 1.00 0.00 C ATOM 0 H ALA A 10 13.340 -0.434 1.164 1.00 0.00 H new ATOM 0 HA ALA A 10 15.470 -2.314 1.529 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.158 -2.518 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.577 -2.366 -0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.294 -0.962 -0.966 1.00 0.00 H new ATOM 157 N LEU A 11 16.419 0.577 0.369 1.00 0.00 N ATOM 158 CA LEU A 11 17.649 1.365 0.071 1.00 0.00 C ATOM 159 C LEU A 11 18.468 1.558 1.347 1.00 0.00 C ATOM 160 O LEU A 11 19.681 1.501 1.331 1.00 0.00 O ATOM 161 CB LEU A 11 17.145 2.710 -0.455 1.00 0.00 C ATOM 162 CG LEU A 11 16.471 2.507 -1.811 1.00 0.00 C ATOM 163 CD1 LEU A 11 15.787 3.805 -2.241 1.00 0.00 C ATOM 164 CD2 LEU A 11 17.524 2.118 -2.850 1.00 0.00 C ATOM 0 H LEU A 11 15.549 1.109 0.357 1.00 0.00 H new ATOM 0 HA LEU A 11 18.296 0.866 -0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.440 3.148 0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.976 3.409 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 11 15.727 1.714 -1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.306 3.660 -3.208 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.037 4.083 -1.501 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.530 4.599 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.044 1.973 -3.818 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.268 2.911 -2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.012 1.192 -2.545 1.00 0.00 H new ATOM 176 N GLY A 12 17.812 1.780 2.454 1.00 0.00 N ATOM 177 CA GLY A 12 18.555 1.970 3.732 1.00 0.00 C ATOM 178 C GLY A 12 19.161 0.636 4.172 1.00 0.00 C ATOM 179 O GLY A 12 20.125 0.596 4.910 1.00 0.00 O ATOM 0 H GLY A 12 16.796 1.838 2.528 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.341 2.713 3.601 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.884 2.349 4.503 1.00 0.00 H new ATOM 183 N ALA A 13 18.605 -0.456 3.719 1.00 0.00 N ATOM 184 CA ALA A 13 19.151 -1.788 4.104 1.00 0.00 C ATOM 185 C ALA A 13 20.396 -2.092 3.271 1.00 0.00 C ATOM 186 O ALA A 13 21.389 -2.581 3.772 1.00 0.00 O ATOM 187 CB ALA A 13 18.036 -2.784 3.785 1.00 0.00 C ATOM 0 H ALA A 13 17.796 -0.482 3.099 1.00 0.00 H new ATOM 0 HA ALA A 13 19.443 -1.833 5.153 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.363 -3.791 4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.147 -2.533 4.364 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.801 -2.739 2.722 1.00 0.00 H new ATOM 193 N LEU A 14 20.348 -1.793 2.001 1.00 0.00 N ATOM 194 CA LEU A 14 21.527 -2.050 1.126 1.00 0.00 C ATOM 195 C LEU A 14 22.605 -0.992 1.375 1.00 0.00 C ATOM 196 O LEU A 14 23.752 -1.168 1.015 1.00 0.00 O ATOM 197 CB LEU A 14 20.993 -1.947 -0.305 1.00 0.00 C ATOM 198 CG LEU A 14 19.883 -2.979 -0.520 1.00 0.00 C ATOM 199 CD1 LEU A 14 19.287 -2.803 -1.918 1.00 0.00 C ATOM 200 CD2 LEU A 14 20.464 -4.389 -0.390 1.00 0.00 C ATOM 0 H LEU A 14 19.542 -1.381 1.531 1.00 0.00 H new ATOM 0 HA LEU A 14 21.982 -3.022 1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.609 -0.943 -0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 14 21.801 -2.115 -1.017 1.00 0.00 H new ATOM 0 HG LEU A 14 19.105 -2.835 0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.497 -3.538 -2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.873 -1.799 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.066 -2.947 -2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.674 -5.124 -0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.243 -4.532 -1.139 1.00 0.00 H new ATOM 0 HD23 LEU A 14 20.890 -4.517 0.605 1.00 0.00 H new ATOM 212 N LYS A 15 22.248 0.107 1.992 1.00 0.00 N ATOM 213 CA LYS A 15 23.257 1.169 2.263 1.00 0.00 C ATOM 214 C LYS A 15 24.051 0.829 3.526 1.00 0.00 C ATOM 215 O LYS A 15 25.263 0.910 3.549 1.00 0.00 O ATOM 216 CB LYS A 15 22.445 2.449 2.464 1.00 0.00 C ATOM 217 CG LYS A 15 23.395 3.640 2.607 1.00 0.00 C ATOM 218 CD LYS A 15 22.676 4.781 3.330 1.00 0.00 C ATOM 219 CE LYS A 15 22.958 4.694 4.831 1.00 0.00 C ATOM 220 NZ LYS A 15 22.772 6.082 5.337 1.00 0.00 N1+ ATOM 0 H LYS A 15 21.303 0.312 2.318 1.00 0.00 H new ATOM 0 HA LYS A 15 23.978 1.272 1.452 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.776 2.604 1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.820 2.360 3.353 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.284 3.345 3.164 1.00 0.00 H new ATOM 0 HG3 LYS A 15 23.730 3.972 1.624 1.00 0.00 H new ATOM 0 HD2 LYS A 15 23.014 5.742 2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.603 4.722 3.147 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.276 4.000 5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.969 4.336 5.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.948 6.104 6.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 23.439 6.719 4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.798 6.393 5.146 1.00 0.00 H new ATOM 234 N ASN A 16 23.376 0.438 4.574 1.00 0.00 N ATOM 235 CA ASN A 16 24.091 0.081 5.833 1.00 0.00 C ATOM 236 C ASN A 16 24.947 -1.173 5.617 1.00 0.00 C ATOM 237 O ASN A 16 25.797 -1.501 6.421 1.00 0.00 O ATOM 238 CB ASN A 16 22.987 -0.195 6.856 1.00 0.00 C ATOM 239 CG ASN A 16 23.405 0.353 8.221 1.00 0.00 C ATOM 240 OD1 ASN A 16 22.808 1.283 8.724 1.00 0.00 O ATOM 241 ND2 ASN A 16 24.413 -0.191 8.847 1.00 0.00 N ATOM 0 H ASN A 16 22.360 0.351 4.612 1.00 0.00 H new ATOM 0 HA ASN A 16 24.762 0.873 6.164 1.00 0.00 H new ATOM 0 HB2 ASN A 16 22.055 0.271 6.535 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.800 -1.267 6.925 1.00 0.00 H new ATOM 0 HD21 ASN A 16 24.699 0.165 9.759 1.00 0.00 H new ATOM 0 HD22 ASN A 16 24.914 -0.972 8.424 1.00 0.00 H new ATOM 248 N LEU A 17 24.729 -1.874 4.534 1.00 0.00 N ATOM 249 CA LEU A 17 25.526 -3.104 4.260 1.00 0.00 C ATOM 250 C LEU A 17 26.959 -2.724 3.867 1.00 0.00 C ATOM 251 O LEU A 17 27.910 -3.093 4.527 1.00 0.00 O ATOM 252 CB LEU A 17 24.790 -3.788 3.099 1.00 0.00 C ATOM 253 CG LEU A 17 25.694 -4.830 2.430 1.00 0.00 C ATOM 254 CD1 LEU A 17 26.144 -5.865 3.464 1.00 0.00 C ATOM 255 CD2 LEU A 17 24.916 -5.533 1.315 1.00 0.00 C ATOM 0 H LEU A 17 24.031 -1.645 3.826 1.00 0.00 H new ATOM 0 HA LEU A 17 25.609 -3.760 5.127 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.883 -4.268 3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.481 -3.042 2.367 1.00 0.00 H new ATOM 0 HG LEU A 17 26.570 -4.333 2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.786 -6.603 2.984 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.696 -5.367 4.261 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.270 -6.363 3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.556 -6.275 0.837 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.041 -6.027 1.737 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.597 -4.799 0.575 1.00 0.00 H new ATOM 267 N ILE A 18 27.120 -1.991 2.798 1.00 0.00 N ATOM 268 CA ILE A 18 28.493 -1.587 2.363 1.00 0.00 C ATOM 269 C ILE A 18 28.504 -0.115 1.955 1.00 0.00 C ATOM 270 O ILE A 18 29.302 0.307 1.140 1.00 0.00 O ATOM 271 CB ILE A 18 28.815 -2.467 1.155 1.00 0.00 C ATOM 272 CG1 ILE A 18 27.696 -2.322 0.122 1.00 0.00 C ATOM 273 CG2 ILE A 18 28.934 -3.931 1.590 1.00 0.00 C ATOM 274 CD1 ILE A 18 28.100 -3.023 -1.176 1.00 0.00 C ATOM 0 H ILE A 18 26.361 -1.653 2.206 1.00 0.00 H new ATOM 0 HA ILE A 18 29.223 -1.710 3.163 1.00 0.00 H new ATOM 0 HB ILE A 18 29.763 -2.154 0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.773 -2.754 0.508 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.498 -1.267 -0.069 1.00 0.00 H new ATOM 0 HG21 ILE A 18 29.163 -4.551 0.723 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.731 -4.028 2.327 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.992 -4.258 2.030 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.301 -2.918 -1.910 1.00 0.00 H new ATOM 0 HD12 ILE A 18 29.012 -2.571 -1.565 1.00 0.00 H new ATOM 0 HD13 ILE A 18 28.275 -4.081 -0.979 1.00 0.00 H new ATOM 286 N LYS A 19 27.616 0.669 2.503 1.00 0.00 N ATOM 287 CA LYS A 19 27.569 2.113 2.134 1.00 0.00 C ATOM 288 C LYS A 19 27.435 2.975 3.391 1.00 0.00 C ATOM 289 O LYS A 19 26.360 3.119 3.938 1.00 0.00 O ATOM 290 CB LYS A 19 26.327 2.262 1.246 1.00 0.00 C ATOM 291 CG LYS A 19 26.157 1.022 0.358 1.00 0.00 C ATOM 292 CD LYS A 19 25.337 1.388 -0.880 1.00 0.00 C ATOM 293 CE LYS A 19 25.389 0.239 -1.888 1.00 0.00 C ATOM 294 NZ LYS A 19 26.572 0.533 -2.743 1.00 0.00 N1+ ATOM 0 H LYS A 19 26.922 0.373 3.189 1.00 0.00 H new ATOM 0 HA LYS A 19 28.475 2.435 1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.441 2.397 1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.420 3.153 0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.133 0.639 0.060 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.659 0.228 0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.304 1.591 -0.597 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.729 2.299 -1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.494 -0.723 -1.386 1.00 0.00 H new ATOM 0 HE3 LYS A 19 24.475 0.191 -2.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.675 -0.212 -3.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.441 1.451 -3.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 27.428 0.565 -2.153 1.00 0.00 H new HETATM 308 N NH2 A 20 28.496 3.561 3.879 1.00 0.00 N TER 311 NH2 A 20