USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 hydrogens (0 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 5 ASN : amide:sc= -0.507 X(o=-0.51,f=-0.085) USER MOD Single : A 6 LYS NZ :NH3+ -159:sc= -0.0169 (180deg=-0.447) USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.122) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -148:sc= -0.245 (180deg=-1.61!) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 3 5.025 1.145 1.022 1.00 0.00 N ATOM 35 CA ALA A 3 5.738 2.349 1.454 1.00 0.00 C ATOM 36 C ALA A 3 7.080 1.975 2.081 1.00 0.00 C ATOM 37 O ALA A 3 8.115 2.557 1.750 1.00 0.00 O ATOM 38 CB ALA A 3 4.896 3.128 2.468 1.00 0.00 C ATOM 0 HA ALA A 3 5.916 2.976 0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.437 4.021 2.781 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.951 3.419 2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.699 2.500 3.337 1.00 0.00 H new ATOM 44 N ARG A 4 7.054 0.985 2.974 1.00 0.00 N ATOM 45 CA ARG A 4 8.280 0.530 3.623 1.00 0.00 C ATOM 46 C ARG A 4 9.227 -0.015 2.566 1.00 0.00 C ATOM 47 O ARG A 4 10.415 0.320 2.535 1.00 0.00 O ATOM 48 CB ARG A 4 7.967 -0.556 4.663 1.00 0.00 C ATOM 49 CG ARG A 4 7.392 0.097 5.931 1.00 0.00 C ATOM 50 CD ARG A 4 6.146 -0.667 6.372 1.00 0.00 C ATOM 51 NE ARG A 4 6.474 -2.056 6.627 1.00 0.00 N ATOM 52 CZ ARG A 4 6.632 -2.520 7.866 1.00 0.00 C ATOM 53 NH1 ARG A 4 6.884 -3.787 8.055 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 6.571 -1.704 8.884 1.00 0.00 N ATOM 0 H ARG A 4 6.209 0.490 3.260 1.00 0.00 H new ATOM 0 HA ARG A 4 8.748 1.369 4.138 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.253 -1.271 4.254 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.872 -1.113 4.906 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.137 0.091 6.727 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.143 1.140 5.736 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.732 -0.213 7.272 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.379 -0.603 5.600 1.00 0.00 H new ATOM 0 HE ARG A 4 6.587 -2.694 5.839 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.959 -4.417 7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.006 -4.147 9.002 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.402 -0.710 8.731 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.692 -2.061 9.832 1.00 0.00 H new ATOM 68 N ASN A 5 8.685 -0.839 1.682 1.00 0.00 N ATOM 69 CA ASN A 5 9.472 -1.410 0.602 1.00 0.00 C ATOM 70 C ASN A 5 10.139 -0.293 -0.196 1.00 0.00 C ATOM 71 O ASN A 5 11.294 -0.413 -0.616 1.00 0.00 O ATOM 72 CB ASN A 5 8.567 -2.243 -0.318 1.00 0.00 C ATOM 73 CG ASN A 5 8.749 -1.832 -1.769 1.00 0.00 C ATOM 74 OD1 ASN A 5 9.618 -2.356 -2.465 1.00 0.00 O ATOM 75 ND2 ASN A 5 7.983 -0.913 -2.259 1.00 0.00 N ATOM 0 H ASN A 5 7.706 -1.126 1.692 1.00 0.00 H new ATOM 0 HA ASN A 5 10.242 -2.057 1.022 1.00 0.00 H new ATOM 0 HB2 ASN A 5 8.800 -3.302 -0.203 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.525 -2.112 -0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.097 -0.618 -3.229 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.265 -0.483 -1.676 1.00 0.00 H new ATOM 82 N LYS A 6 9.394 0.785 -0.409 1.00 0.00 N ATOM 83 CA LYS A 6 9.908 1.914 -1.171 1.00 0.00 C ATOM 84 C LYS A 6 11.035 2.624 -0.427 1.00 0.00 C ATOM 85 O LYS A 6 12.087 2.898 -1.011 1.00 0.00 O ATOM 86 CB LYS A 6 8.778 2.914 -1.450 1.00 0.00 C ATOM 87 CG LYS A 6 8.431 2.900 -2.944 1.00 0.00 C ATOM 88 CD LYS A 6 9.590 3.508 -3.749 1.00 0.00 C ATOM 89 CE LYS A 6 9.126 3.835 -5.167 1.00 0.00 C ATOM 90 NZ LYS A 6 8.406 2.662 -5.738 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.440 0.900 -0.068 1.00 0.00 H new ATOM 0 HA LYS A 6 10.305 1.527 -2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.898 2.657 -0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.083 3.916 -1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.242 1.878 -3.274 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.516 3.466 -3.120 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.950 4.412 -3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.426 2.809 -3.783 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.471 4.706 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.982 4.089 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.403 2.728 -6.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.885 1.786 -5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.426 2.652 -5.389 1.00 0.00 H new ATOM 104 N ILE A 7 10.812 2.938 0.846 1.00 0.00 N ATOM 105 CA ILE A 7 11.825 3.648 1.626 1.00 0.00 C ATOM 106 C ILE A 7 13.036 2.762 1.927 1.00 0.00 C ATOM 107 O ILE A 7 14.173 3.202 1.771 1.00 0.00 O ATOM 108 CB ILE A 7 11.228 4.192 2.932 1.00 0.00 C ATOM 109 CG1 ILE A 7 10.771 3.035 3.825 1.00 0.00 C ATOM 110 CG2 ILE A 7 10.021 5.082 2.619 1.00 0.00 C ATOM 111 CD1 ILE A 7 10.024 3.586 5.045 1.00 0.00 C ATOM 0 H ILE A 7 9.955 2.718 1.354 1.00 0.00 H new ATOM 0 HA ILE A 7 12.168 4.486 1.019 1.00 0.00 H new ATOM 0 HB ILE A 7 11.993 4.772 3.449 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.122 2.363 3.263 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.632 2.450 4.148 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.601 5.466 3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.337 5.916 1.992 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.265 4.499 2.093 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.701 2.759 5.678 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.686 4.240 5.613 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.153 4.151 4.714 1.00 0.00 H new ATOM 123 N LEU A 8 12.816 1.514 2.344 1.00 0.00 N ATOM 124 CA LEU A 8 13.957 0.648 2.629 1.00 0.00 C ATOM 125 C LEU A 8 14.793 0.495 1.362 1.00 0.00 C ATOM 126 O LEU A 8 16.024 0.506 1.417 1.00 0.00 O ATOM 127 CB LEU A 8 13.508 -0.723 3.176 1.00 0.00 C ATOM 128 CG LEU A 8 12.849 -1.573 2.079 1.00 0.00 C ATOM 129 CD1 LEU A 8 13.919 -2.322 1.275 1.00 0.00 C ATOM 130 CD2 LEU A 8 11.923 -2.592 2.738 1.00 0.00 C ATOM 0 H LEU A 8 11.897 1.094 2.487 1.00 0.00 H new ATOM 0 HA LEU A 8 14.566 1.108 3.408 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.369 -1.254 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.806 -0.577 3.997 1.00 0.00 H new ATOM 0 HG LEU A 8 12.288 -0.923 1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 8 13.440 -2.921 0.501 1.00 0.00 H new ATOM 0 HD12 LEU A 8 14.595 -1.604 0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.484 -2.975 1.941 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.448 -3.202 1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.502 -3.232 3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.157 -2.070 3.311 1.00 0.00 H new ATOM 142 N GLY A 9 14.123 0.395 0.217 1.00 0.00 N ATOM 143 CA GLY A 9 14.833 0.280 -1.050 1.00 0.00 C ATOM 144 C GLY A 9 15.759 1.467 -1.238 1.00 0.00 C ATOM 145 O GLY A 9 16.921 1.313 -1.610 1.00 0.00 O ATOM 0 H GLY A 9 13.106 0.391 0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.407 -0.646 -1.071 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.119 0.232 -1.873 1.00 0.00 H new ATOM 149 N LYS A 10 15.236 2.652 -0.945 1.00 0.00 N ATOM 150 CA LYS A 10 16.024 3.874 -1.056 1.00 0.00 C ATOM 151 C LYS A 10 17.244 3.783 -0.139 1.00 0.00 C ATOM 152 O LYS A 10 18.337 4.240 -0.487 1.00 0.00 O ATOM 153 CB LYS A 10 15.162 5.082 -0.662 1.00 0.00 C ATOM 154 CG LYS A 10 16.027 6.349 -0.537 1.00 0.00 C ATOM 155 CD LYS A 10 16.240 6.682 0.945 1.00 0.00 C ATOM 156 CE LYS A 10 17.149 7.909 1.077 1.00 0.00 C ATOM 157 NZ LYS A 10 16.416 9.131 0.638 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.276 2.793 -0.631 1.00 0.00 H new ATOM 0 HA LYS A 10 16.360 3.996 -2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.384 5.239 -1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 10 14.660 4.884 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.988 6.195 -1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.542 7.184 -1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.281 6.876 1.425 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.687 5.830 1.458 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.475 8.021 2.111 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.046 7.775 0.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.962 9.976 0.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.289 9.108 -0.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.485 9.162 1.100 1.00 0.00 H new ATOM 171 N ILE A 11 17.050 3.191 1.032 1.00 0.00 N ATOM 172 CA ILE A 11 18.133 3.037 1.999 1.00 0.00 C ATOM 173 C ILE A 11 19.095 1.933 1.568 1.00 0.00 C ATOM 174 O ILE A 11 20.296 2.001 1.841 1.00 0.00 O ATOM 175 CB ILE A 11 17.550 2.702 3.383 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.543 3.790 3.801 1.00 0.00 C ATOM 177 CG2 ILE A 11 18.685 2.630 4.412 1.00 0.00 C ATOM 178 CD1 ILE A 11 17.295 5.042 4.279 1.00 0.00 C ATOM 0 H ILE A 11 16.154 2.809 1.337 1.00 0.00 H new ATOM 0 HA ILE A 11 18.684 3.976 2.050 1.00 0.00 H new ATOM 0 HB ILE A 11 17.040 1.740 3.336 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.897 4.042 2.960 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.899 3.416 4.597 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.273 2.393 5.393 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.393 1.855 4.119 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.197 3.591 4.457 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.577 5.808 4.573 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.922 4.786 5.133 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.920 5.422 3.471 1.00 0.00 H new ATOM 190 N LEU A 12 18.568 0.910 0.905 1.00 0.00 N ATOM 191 CA LEU A 12 19.393 -0.214 0.469 1.00 0.00 C ATOM 192 C LEU A 12 20.544 0.234 -0.412 1.00 0.00 C ATOM 193 O LEU A 12 21.672 -0.231 -0.239 1.00 0.00 O ATOM 194 CB LEU A 12 18.554 -1.240 -0.292 1.00 0.00 C ATOM 195 CG LEU A 12 17.892 -2.205 0.697 1.00 0.00 C ATOM 196 CD1 LEU A 12 16.898 -3.106 -0.040 1.00 0.00 C ATOM 197 CD2 LEU A 12 18.956 -3.087 1.361 1.00 0.00 C ATOM 0 H LEU A 12 17.581 0.834 0.658 1.00 0.00 H new ATOM 0 HA LEU A 12 19.803 -0.669 1.371 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.793 -0.733 -0.885 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.184 -1.794 -0.988 1.00 0.00 H new ATOM 0 HG LEU A 12 17.371 -1.621 1.456 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.431 -3.789 0.669 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.130 -2.492 -0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.424 -3.679 -0.804 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.477 -3.770 2.062 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.481 -3.661 0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.668 -2.458 1.896 1.00 0.00 H new ATOM 209 N ARG A 13 20.276 1.128 -1.351 1.00 0.00 N ATOM 210 CA ARG A 13 21.342 1.598 -2.229 1.00 0.00 C ATOM 211 C ARG A 13 22.462 2.177 -1.373 1.00 0.00 C ATOM 212 O ARG A 13 23.641 2.039 -1.698 1.00 0.00 O ATOM 213 CB ARG A 13 20.836 2.663 -3.227 1.00 0.00 C ATOM 214 CG ARG A 13 19.315 2.815 -3.126 1.00 0.00 C ATOM 215 CD ARG A 13 18.607 1.581 -3.709 1.00 0.00 C ATOM 216 NE ARG A 13 19.322 1.057 -4.874 1.00 0.00 N ATOM 217 CZ ARG A 13 18.675 0.678 -5.977 1.00 0.00 C ATOM 218 NH1 ARG A 13 19.343 0.200 -6.991 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 17.375 0.777 -6.042 1.00 0.00 N ATOM 0 H ARG A 13 19.357 1.535 -1.525 1.00 0.00 H new ATOM 0 HA ARG A 13 21.707 0.754 -2.814 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.317 3.619 -3.022 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.112 2.378 -4.242 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.026 2.948 -2.083 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.997 3.710 -3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.535 0.806 -2.946 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.588 1.844 -3.993 1.00 0.00 H new ATOM 0 HE ARG A 13 20.339 0.980 -4.841 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.358 0.117 -6.939 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.850 -0.090 -7.835 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.851 1.145 -5.248 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.883 0.486 -6.887 1.00 0.00 H new ATOM 233 N LYS A 14 22.080 2.797 -0.257 1.00 0.00 N ATOM 234 CA LYS A 14 23.066 3.364 0.662 1.00 0.00 C ATOM 235 C LYS A 14 23.762 2.231 1.397 1.00 0.00 C ATOM 236 O LYS A 14 24.987 2.198 1.507 1.00 0.00 O ATOM 237 CB LYS A 14 22.391 4.298 1.677 1.00 0.00 C ATOM 238 CG LYS A 14 21.217 5.030 1.018 1.00 0.00 C ATOM 239 CD LYS A 14 21.743 6.011 -0.048 1.00 0.00 C ATOM 240 CE LYS A 14 20.840 5.973 -1.280 1.00 0.00 C ATOM 241 NZ LYS A 14 20.981 7.245 -2.045 1.00 0.00 N1+ ATOM 0 H LYS A 14 21.109 2.919 0.030 1.00 0.00 H new ATOM 0 HA LYS A 14 23.791 3.945 0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 14 22.037 3.723 2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.114 5.020 2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.539 4.310 0.559 1.00 0.00 H new ATOM 0 HG3 LYS A 14 20.645 5.571 1.772 1.00 0.00 H new ATOM 0 HD2 LYS A 14 21.775 7.022 0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 14 22.763 5.747 -0.326 1.00 0.00 H new ATOM 0 HE2 LYS A 14 21.106 5.126 -1.912 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.802 5.832 -0.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 20.365 7.216 -2.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 20.706 8.046 -1.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 21.970 7.361 -2.346 1.00 0.00 H new ATOM 255 N ILE A 15 22.963 1.291 1.885 1.00 0.00 N ATOM 256 CA ILE A 15 23.499 0.140 2.592 1.00 0.00 C ATOM 257 C ILE A 15 24.492 -0.590 1.692 1.00 0.00 C ATOM 258 O ILE A 15 25.574 -0.979 2.129 1.00 0.00 O ATOM 259 CB ILE A 15 22.362 -0.803 2.992 1.00 0.00 C ATOM 260 CG1 ILE A 15 21.381 -0.075 3.921 1.00 0.00 C ATOM 261 CG2 ILE A 15 22.937 -2.017 3.726 1.00 0.00 C ATOM 262 CD1 ILE A 15 22.042 0.187 5.280 1.00 0.00 C ATOM 0 H ILE A 15 21.946 1.304 1.804 1.00 0.00 H new ATOM 0 HA ILE A 15 24.010 0.475 3.495 1.00 0.00 H new ATOM 0 HB ILE A 15 21.839 -1.128 2.093 1.00 0.00 H new ATOM 0 HG12 ILE A 15 21.072 0.868 3.470 1.00 0.00 H new ATOM 0 HG13 ILE A 15 20.481 -0.675 4.055 1.00 0.00 H new ATOM 0 HG21 ILE A 15 22.126 -2.688 4.010 1.00 0.00 H new ATOM 0 HG22 ILE A 15 23.631 -2.544 3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 15 23.464 -1.685 4.621 1.00 0.00 H new ATOM 0 HD11 ILE A 15 21.339 0.704 5.933 1.00 0.00 H new ATOM 0 HD12 ILE A 15 22.329 -0.762 5.734 1.00 0.00 H new ATOM 0 HD13 ILE A 15 22.929 0.805 5.140 1.00 0.00 H new ATOM 274 N ALA A 16 24.119 -0.759 0.426 1.00 0.00 N ATOM 275 CA ALA A 16 24.990 -1.428 -0.533 1.00 0.00 C ATOM 276 C ALA A 16 26.324 -0.699 -0.611 1.00 0.00 C ATOM 277 O ALA A 16 27.389 -1.319 -0.585 1.00 0.00 O ATOM 278 CB ALA A 16 24.333 -1.447 -1.914 1.00 0.00 C ATOM 0 H ALA A 16 23.227 -0.445 0.044 1.00 0.00 H new ATOM 0 HA ALA A 16 25.157 -2.454 -0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.991 -1.949 -2.623 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.385 -1.981 -1.858 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.154 -0.424 -2.246 1.00 0.00 H new ATOM 284 N ALA A 17 26.262 0.626 -0.693 1.00 0.00 N ATOM 285 CA ALA A 17 27.477 1.435 -0.760 1.00 0.00 C ATOM 286 C ALA A 17 28.180 1.422 0.589 1.00 0.00 C ATOM 287 O ALA A 17 29.404 1.294 0.664 1.00 0.00 O ATOM 288 CB ALA A 17 27.144 2.878 -1.151 1.00 0.00 C ATOM 0 H ALA A 17 25.393 1.160 -0.715 1.00 0.00 H new ATOM 0 HA ALA A 17 28.134 1.010 -1.519 1.00 0.00 H new ATOM 0 HB1 ALA A 17 28.062 3.464 -1.195 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.660 2.888 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.473 3.310 -0.409 1.00 0.00 H new ATOM 294 N PHE A 18 27.396 1.548 1.651 1.00 0.00 N ATOM 295 CA PHE A 18 27.940 1.548 3.007 1.00 0.00 C ATOM 296 C PHE A 18 28.573 0.194 3.317 1.00 0.00 C ATOM 297 O PHE A 18 29.655 0.121 3.904 1.00 0.00 O ATOM 298 CB PHE A 18 26.817 1.852 4.008 1.00 0.00 C ATOM 299 CG PHE A 18 27.222 1.439 5.409 1.00 0.00 C ATOM 300 CD1 PHE A 18 26.471 0.478 6.098 1.00 0.00 C ATOM 301 CD2 PHE A 18 28.337 2.024 6.022 1.00 0.00 C ATOM 302 CE1 PHE A 18 26.835 0.102 7.393 1.00 0.00 C ATOM 303 CE2 PHE A 18 28.702 1.646 7.321 1.00 0.00 C ATOM 304 CZ PHE A 18 27.949 0.684 8.007 1.00 0.00 C ATOM 0 H PHE A 18 26.382 1.652 1.603 1.00 0.00 H new ATOM 0 HA PHE A 18 28.709 2.316 3.088 1.00 0.00 H new ATOM 0 HB2 PHE A 18 26.585 2.917 3.990 1.00 0.00 H new ATOM 0 HB3 PHE A 18 25.910 1.324 3.716 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.610 0.027 5.627 1.00 0.00 H new ATOM 0 HD2 PHE A 18 28.916 2.767 5.493 1.00 0.00 H new ATOM 0 HE1 PHE A 18 26.255 -0.640 7.922 1.00 0.00 H new ATOM 0 HE2 PHE A 18 29.563 2.096 7.793 1.00 0.00 H new ATOM 0 HZ PHE A 18 28.228 0.392 9.009 1.00 0.00 H new ATOM 314 N LYS A 19 27.900 -0.875 2.925 1.00 0.00 N ATOM 315 CA LYS A 19 28.420 -2.218 3.167 1.00 0.00 C ATOM 316 C LYS A 19 29.425 -2.596 2.081 1.00 0.00 C ATOM 317 O LYS A 19 30.376 -3.336 2.338 1.00 0.00 O ATOM 318 CB LYS A 19 27.276 -3.234 3.183 1.00 0.00 C ATOM 319 CG LYS A 19 26.424 -3.028 4.439 1.00 0.00 C ATOM 320 CD LYS A 19 25.481 -4.221 4.624 1.00 0.00 C ATOM 321 CE LYS A 19 25.772 -4.905 5.967 1.00 0.00 C ATOM 322 NZ LYS A 19 27.238 -5.149 6.105 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.002 -0.845 2.443 1.00 0.00 H new ATOM 0 HA LYS A 19 28.919 -2.227 4.136 1.00 0.00 H new ATOM 0 HB2 LYS A 19 26.661 -3.118 2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 19 27.676 -4.248 3.165 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.067 -2.921 5.313 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.848 -2.107 4.352 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.444 -3.886 4.592 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.612 -4.931 3.807 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.420 -4.280 6.787 1.00 0.00 H new ATOM 0 HE3 LYS A 19 25.230 -5.849 6.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 27.395 -6.016 6.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 27.662 -5.259 5.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 27.680 -4.343 6.592 1.00 0.00 H new