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 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -155:sc= -0.447 (180deg=-2.08!) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -0.0951 (180deg=-0.58) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -147:sc= -0.0605 (180deg=-0.694) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 3 5.053 0.847 1.277 1.00 0.00 N ATOM 35 CA ALA A 3 5.640 2.116 1.679 1.00 0.00 C ATOM 36 C ALA A 3 7.072 1.909 2.140 1.00 0.00 C ATOM 37 O ALA A 3 7.978 2.629 1.719 1.00 0.00 O ATOM 38 CB ALA A 3 4.820 2.742 2.809 1.00 0.00 C ATOM 0 HA ALA A 3 5.636 2.788 0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.269 3.691 3.102 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.800 2.913 2.466 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.807 2.068 3.665 1.00 0.00 H new ATOM 44 N ARG A 4 7.277 0.909 2.988 1.00 0.00 N ATOM 45 CA ARG A 4 8.615 0.621 3.476 1.00 0.00 C ATOM 46 C ARG A 4 9.440 -0.003 2.367 1.00 0.00 C ATOM 47 O ARG A 4 10.575 0.402 2.124 1.00 0.00 O ATOM 48 CB ARG A 4 8.553 -0.319 4.676 1.00 0.00 C ATOM 49 CG ARG A 4 8.347 0.502 5.951 1.00 0.00 C ATOM 50 CD ARG A 4 7.904 -0.424 7.085 1.00 0.00 C ATOM 51 NE ARG A 4 8.862 -1.527 7.243 1.00 0.00 N ATOM 52 CZ ARG A 4 8.578 -2.586 7.996 1.00 0.00 C ATOM 53 NH1 ARG A 4 9.449 -3.561 8.123 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 7.436 -2.636 8.628 1.00 0.00 N ATOM 0 H ARG A 4 6.546 0.294 3.346 1.00 0.00 H new ATOM 0 HA ARG A 4 9.084 1.553 3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.737 -1.031 4.553 1.00 0.00 H new ATOM 0 HB3 ARG A 4 9.474 -0.898 4.747 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.272 1.011 6.222 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.596 1.274 5.782 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.829 0.139 8.016 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.912 -0.822 6.873 1.00 0.00 H new ATOM 0 HE ARG A 4 9.762 -1.480 6.766 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.348 -3.508 7.643 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.227 -4.371 8.702 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.771 -1.867 8.542 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.209 -3.444 9.208 1.00 0.00 H new ATOM 68 N ASN A 5 8.855 -0.975 1.677 1.00 0.00 N ATOM 69 CA ASN A 5 9.549 -1.621 0.576 1.00 0.00 C ATOM 70 C ASN A 5 10.112 -0.554 -0.346 1.00 0.00 C ATOM 71 O ASN A 5 11.246 -0.648 -0.816 1.00 0.00 O ATOM 72 CB ASN A 5 8.598 -2.530 -0.204 1.00 0.00 C ATOM 73 CG ASN A 5 9.387 -3.328 -1.232 1.00 0.00 C ATOM 74 OD1 ASN A 5 9.369 -3.009 -2.419 1.00 0.00 O ATOM 75 ND2 ASN A 5 10.081 -4.353 -0.843 1.00 0.00 N ATOM 0 H ASN A 5 7.915 -1.327 1.859 1.00 0.00 H new ATOM 0 HA ASN A 5 10.357 -2.234 0.975 1.00 0.00 H new ATOM 0 HB2 ASN A 5 8.082 -3.206 0.478 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.833 -1.933 -0.701 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.613 -4.896 -1.523 1.00 0.00 H new ATOM 0 HD22 ASN A 5 10.094 -4.616 0.143 1.00 0.00 H new ATOM 82 N LYS A 6 9.310 0.472 -0.589 1.00 0.00 N ATOM 83 CA LYS A 6 9.727 1.575 -1.443 1.00 0.00 C ATOM 84 C LYS A 6 10.860 2.350 -0.776 1.00 0.00 C ATOM 85 O LYS A 6 11.856 2.692 -1.416 1.00 0.00 O ATOM 86 CB LYS A 6 8.540 2.513 -1.701 1.00 0.00 C ATOM 87 CG LYS A 6 8.876 3.504 -2.829 1.00 0.00 C ATOM 88 CD LYS A 6 9.469 4.785 -2.228 1.00 0.00 C ATOM 89 CE LYS A 6 8.900 6.013 -2.949 1.00 0.00 C ATOM 90 NZ LYS A 6 8.635 5.689 -4.384 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.368 0.564 -0.208 1.00 0.00 H new ATOM 0 HA LYS A 6 10.080 1.174 -2.393 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.659 1.930 -1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.294 3.059 -0.790 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.585 3.054 -3.523 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.978 3.740 -3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.238 4.838 -1.164 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.555 4.770 -2.319 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.978 6.334 -2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.603 6.843 -2.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.664 6.562 -4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.360 5.029 -4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.696 5.250 -4.473 1.00 0.00 H new ATOM 104 N ILE A 7 10.696 2.636 0.509 1.00 0.00 N ATOM 105 CA ILE A 7 11.707 3.387 1.243 1.00 0.00 C ATOM 106 C ILE A 7 12.986 2.569 1.418 1.00 0.00 C ATOM 107 O ILE A 7 14.085 3.081 1.186 1.00 0.00 O ATOM 108 CB ILE A 7 11.157 3.794 2.613 1.00 0.00 C ATOM 109 CG1 ILE A 7 10.051 4.846 2.423 1.00 0.00 C ATOM 110 CG2 ILE A 7 12.283 4.385 3.478 1.00 0.00 C ATOM 111 CD1 ILE A 7 10.676 6.200 2.047 1.00 0.00 C ATOM 0 H ILE A 7 9.882 2.363 1.060 1.00 0.00 H new ATOM 0 HA ILE A 7 11.953 4.280 0.668 1.00 0.00 H new ATOM 0 HB ILE A 7 10.749 2.915 3.112 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.361 4.525 1.642 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.470 4.946 3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.883 4.672 4.450 1.00 0.00 H new ATOM 0 HG22 ILE A 7 13.067 3.640 3.614 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.699 5.263 2.984 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.887 6.940 1.914 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.348 6.524 2.842 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.237 6.096 1.118 1.00 0.00 H new ATOM 123 N LEU A 8 12.858 1.306 1.821 1.00 0.00 N ATOM 124 CA LEU A 8 14.053 0.489 2.000 1.00 0.00 C ATOM 125 C LEU A 8 14.758 0.340 0.664 1.00 0.00 C ATOM 126 O LEU A 8 15.985 0.333 0.600 1.00 0.00 O ATOM 127 CB LEU A 8 13.735 -0.887 2.615 1.00 0.00 C ATOM 128 CG LEU A 8 12.864 -1.727 1.673 1.00 0.00 C ATOM 129 CD1 LEU A 8 13.741 -2.422 0.625 1.00 0.00 C ATOM 130 CD2 LEU A 8 12.129 -2.793 2.498 1.00 0.00 C ATOM 0 H LEU A 8 11.973 0.841 2.023 1.00 0.00 H new ATOM 0 HA LEU A 8 14.711 0.994 2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.664 -1.417 2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.221 -0.753 3.567 1.00 0.00 H new ATOM 0 HG LEU A 8 12.149 -1.078 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 8 13.113 -3.016 -0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 8 14.276 -1.672 0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.458 -3.073 1.125 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.506 -3.397 1.839 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.857 -3.433 2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.502 -2.306 3.245 1.00 0.00 H new ATOM 142 N GLY A 9 13.977 0.260 -0.411 1.00 0.00 N ATOM 143 CA GLY A 9 14.551 0.153 -1.745 1.00 0.00 C ATOM 144 C GLY A 9 15.474 1.332 -1.991 1.00 0.00 C ATOM 145 O GLY A 9 16.603 1.171 -2.459 1.00 0.00 O ATOM 0 H GLY A 9 12.957 0.267 -0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.103 -0.782 -1.842 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.759 0.134 -2.494 1.00 0.00 H new ATOM 149 N LYS A 10 14.993 2.523 -1.643 1.00 0.00 N ATOM 150 CA LYS A 10 15.785 3.735 -1.799 1.00 0.00 C ATOM 151 C LYS A 10 16.936 3.735 -0.792 1.00 0.00 C ATOM 152 O LYS A 10 18.030 4.205 -1.082 1.00 0.00 O ATOM 153 CB LYS A 10 14.906 4.979 -1.592 1.00 0.00 C ATOM 154 CG LYS A 10 15.313 6.077 -2.581 1.00 0.00 C ATOM 155 CD LYS A 10 16.725 6.569 -2.250 1.00 0.00 C ATOM 156 CE LYS A 10 17.061 7.786 -3.110 1.00 0.00 C ATOM 157 NZ LYS A 10 16.812 7.472 -4.543 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.062 2.672 -1.253 1.00 0.00 H new ATOM 0 HA LYS A 10 16.193 3.761 -2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 10 13.857 4.721 -1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.010 5.342 -0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.281 5.692 -3.600 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.607 6.906 -2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.792 6.829 -1.193 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.449 5.774 -2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.454 8.638 -2.804 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.104 8.069 -2.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.313 8.160 -5.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.157 6.514 -4.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.792 7.523 -4.737 1.00 0.00 H new ATOM 171 N ILE A 11 16.669 3.215 0.399 1.00 0.00 N ATOM 172 CA ILE A 11 17.682 3.164 1.459 1.00 0.00 C ATOM 173 C ILE A 11 18.731 2.077 1.191 1.00 0.00 C ATOM 174 O ILE A 11 19.858 2.160 1.692 1.00 0.00 O ATOM 175 CB ILE A 11 17.011 2.912 2.817 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.206 4.156 3.223 1.00 0.00 C ATOM 177 CG2 ILE A 11 18.077 2.627 3.886 1.00 0.00 C ATOM 178 CD1 ILE A 11 17.151 5.222 3.797 1.00 0.00 C ATOM 0 H ILE A 11 15.765 2.822 0.660 1.00 0.00 H new ATOM 0 HA ILE A 11 18.192 4.127 1.474 1.00 0.00 H new ATOM 0 HB ILE A 11 16.348 2.051 2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.675 4.555 2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.453 3.887 3.964 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.592 2.450 4.846 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.651 1.745 3.601 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.746 3.484 3.971 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.575 6.102 4.083 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.662 4.822 4.673 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.887 5.500 3.043 1.00 0.00 H new ATOM 190 N LEU A 12 18.363 1.043 0.442 1.00 0.00 N ATOM 191 CA LEU A 12 19.287 -0.064 0.180 1.00 0.00 C ATOM 192 C LEU A 12 20.605 0.417 -0.419 1.00 0.00 C ATOM 193 O LEU A 12 21.665 -0.109 -0.071 1.00 0.00 O ATOM 194 CB LEU A 12 18.646 -1.091 -0.766 1.00 0.00 C ATOM 195 CG LEU A 12 17.902 -2.157 0.053 1.00 0.00 C ATOM 196 CD1 LEU A 12 17.032 -3.011 -0.873 1.00 0.00 C ATOM 197 CD2 LEU A 12 18.912 -3.066 0.766 1.00 0.00 C ATOM 0 H LEU A 12 17.445 0.945 0.009 1.00 0.00 H new ATOM 0 HA LEU A 12 19.500 -0.530 1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.954 -0.592 -1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.413 -1.561 -1.381 1.00 0.00 H new ATOM 0 HG LEU A 12 17.273 -1.657 0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.507 -3.765 -0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.306 -2.375 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.663 -3.502 -1.614 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.378 -3.820 1.345 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.545 -3.557 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.532 -2.468 1.434 1.00 0.00 H new ATOM 209 N ARG A 13 20.562 1.413 -1.294 1.00 0.00 N ATOM 210 CA ARG A 13 21.804 1.918 -1.880 1.00 0.00 C ATOM 211 C ARG A 13 22.725 2.373 -0.760 1.00 0.00 C ATOM 212 O ARG A 13 23.945 2.234 -0.843 1.00 0.00 O ATOM 213 CB ARG A 13 21.555 3.089 -2.843 1.00 0.00 C ATOM 214 CG ARG A 13 20.125 3.600 -2.693 1.00 0.00 C ATOM 215 CD ARG A 13 19.116 2.675 -3.406 1.00 0.00 C ATOM 216 NE ARG A 13 19.787 1.606 -4.160 1.00 0.00 N ATOM 217 CZ ARG A 13 19.111 0.552 -4.620 1.00 0.00 C ATOM 218 NH1 ARG A 13 19.724 -0.348 -5.347 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 17.852 0.395 -4.318 1.00 0.00 N ATOM 0 H ARG A 13 19.710 1.878 -1.609 1.00 0.00 H new ATOM 0 HA ARG A 13 22.260 1.112 -2.455 1.00 0.00 H new ATOM 0 HB2 ARG A 13 22.260 3.894 -2.638 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.728 2.768 -3.870 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.872 3.670 -1.635 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.052 4.606 -3.105 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.446 2.233 -2.669 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.500 3.265 -4.084 1.00 0.00 H new ATOM 0 HE ARG A 13 20.790 1.672 -4.335 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.716 -0.242 -5.560 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.210 -1.155 -5.700 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.380 1.080 -3.728 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.339 -0.413 -4.672 1.00 0.00 H new ATOM 233 N LYS A 14 22.125 2.890 0.308 1.00 0.00 N ATOM 234 CA LYS A 14 22.894 3.336 1.460 1.00 0.00 C ATOM 235 C LYS A 14 23.604 2.138 2.064 1.00 0.00 C ATOM 236 O LYS A 14 24.781 2.208 2.424 1.00 0.00 O ATOM 237 CB LYS A 14 21.977 3.975 2.510 1.00 0.00 C ATOM 238 CG LYS A 14 20.945 4.888 1.829 1.00 0.00 C ATOM 239 CD LYS A 14 21.609 6.211 1.423 1.00 0.00 C ATOM 240 CE LYS A 14 21.948 6.191 -0.072 1.00 0.00 C ATOM 241 NZ LYS A 14 22.505 7.513 -0.470 1.00 0.00 N1+ ATOM 0 H LYS A 14 21.116 3.009 0.398 1.00 0.00 H new ATOM 0 HA LYS A 14 23.619 4.084 1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 14 21.466 3.198 3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 14 22.571 4.551 3.220 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.532 4.393 0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 14 20.113 5.081 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 14 20.941 7.044 1.642 1.00 0.00 H new ATOM 0 HD3 LYS A 14 22.516 6.367 2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 14 22.670 5.402 -0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 14 21.055 5.970 -0.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 22.736 7.501 -1.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 21.802 8.256 -0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 23.367 7.706 0.079 1.00 0.00 H new ATOM 255 N ILE A 15 22.881 1.027 2.148 1.00 0.00 N ATOM 256 CA ILE A 15 23.453 -0.197 2.679 1.00 0.00 C ATOM 257 C ILE A 15 24.569 -0.652 1.752 1.00 0.00 C ATOM 258 O ILE A 15 25.650 -1.029 2.201 1.00 0.00 O ATOM 259 CB ILE A 15 22.381 -1.288 2.791 1.00 0.00 C ATOM 260 CG1 ILE A 15 21.177 -0.751 3.577 1.00 0.00 C ATOM 261 CG2 ILE A 15 22.955 -2.509 3.522 1.00 0.00 C ATOM 262 CD1 ILE A 15 21.610 -0.397 5.006 1.00 0.00 C ATOM 0 H ILE A 15 21.906 0.952 1.857 1.00 0.00 H new ATOM 0 HA ILE A 15 23.850 -0.012 3.677 1.00 0.00 H new ATOM 0 HB ILE A 15 22.065 -1.579 1.789 1.00 0.00 H new ATOM 0 HG12 ILE A 15 20.770 0.130 3.081 1.00 0.00 H new ATOM 0 HG13 ILE A 15 20.384 -1.498 3.601 1.00 0.00 H new ATOM 0 HG21 ILE A 15 22.189 -3.281 3.599 1.00 0.00 H new ATOM 0 HG22 ILE A 15 23.808 -2.898 2.966 1.00 0.00 H new ATOM 0 HG23 ILE A 15 23.277 -2.217 4.522 1.00 0.00 H new ATOM 0 HD11 ILE A 15 20.753 -0.016 5.562 1.00 0.00 H new ATOM 0 HD12 ILE A 15 21.996 -1.288 5.501 1.00 0.00 H new ATOM 0 HD13 ILE A 15 22.389 0.365 4.972 1.00 0.00 H new ATOM 274 N ALA A 16 24.306 -0.586 0.448 1.00 0.00 N ATOM 275 CA ALA A 16 25.310 -0.969 -0.533 1.00 0.00 C ATOM 276 C ALA A 16 26.547 -0.113 -0.320 1.00 0.00 C ATOM 277 O ALA A 16 27.669 -0.619 -0.253 1.00 0.00 O ATOM 278 CB ALA A 16 24.777 -0.775 -1.956 1.00 0.00 C ATOM 0 H ALA A 16 23.418 -0.275 0.054 1.00 0.00 H new ATOM 0 HA ALA A 16 25.557 -2.023 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.543 -1.067 -2.674 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.890 -1.392 -2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.518 0.273 -2.108 1.00 0.00 H new ATOM 284 N ALA A 17 26.325 1.189 -0.185 1.00 0.00 N ATOM 285 CA ALA A 17 27.420 2.118 0.053 1.00 0.00 C ATOM 286 C ALA A 17 28.123 1.740 1.355 1.00 0.00 C ATOM 287 O ALA A 17 29.351 1.760 1.444 1.00 0.00 O ATOM 288 CB ALA A 17 26.888 3.551 0.154 1.00 0.00 C ATOM 0 H ALA A 17 25.403 1.622 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 17 28.123 2.063 -0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.717 4.235 0.332 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.389 3.820 -0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.179 3.618 0.979 1.00 0.00 H new ATOM 294 N PHE A 18 27.327 1.387 2.356 1.00 0.00 N ATOM 295 CA PHE A 18 27.867 0.989 3.653 1.00 0.00 C ATOM 296 C PHE A 18 28.634 -0.326 3.515 1.00 0.00 C ATOM 297 O PHE A 18 29.714 -0.490 4.087 1.00 0.00 O ATOM 298 CB PHE A 18 26.721 0.851 4.672 1.00 0.00 C ATOM 299 CG PHE A 18 26.874 -0.408 5.502 1.00 0.00 C ATOM 300 CD1 PHE A 18 26.049 -1.509 5.247 1.00 0.00 C ATOM 301 CD2 PHE A 18 27.834 -0.478 6.527 1.00 0.00 C ATOM 302 CE1 PHE A 18 26.177 -2.674 6.007 1.00 0.00 C ATOM 303 CE2 PHE A 18 27.960 -1.649 7.291 1.00 0.00 C ATOM 304 CZ PHE A 18 27.131 -2.746 7.029 1.00 0.00 C ATOM 0 H PHE A 18 26.309 1.368 2.297 1.00 0.00 H new ATOM 0 HA PHE A 18 28.558 1.753 4.010 1.00 0.00 H new ATOM 0 HB2 PHE A 18 26.707 1.722 5.327 1.00 0.00 H new ATOM 0 HB3 PHE A 18 25.765 0.830 4.148 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.311 -1.458 4.460 1.00 0.00 H new ATOM 0 HD2 PHE A 18 28.474 0.369 6.726 1.00 0.00 H new ATOM 0 HE1 PHE A 18 25.538 -3.521 5.806 1.00 0.00 H new ATOM 0 HE2 PHE A 18 28.696 -1.703 8.080 1.00 0.00 H new ATOM 0 HZ PHE A 18 27.227 -3.648 7.615 1.00 0.00 H new ATOM 314 N LYS A 19 28.074 -1.255 2.746 1.00 0.00 N ATOM 315 CA LYS A 19 28.719 -2.540 2.532 1.00 0.00 C ATOM 316 C LYS A 19 30.003 -2.336 1.739 1.00 0.00 C ATOM 317 O LYS A 19 31.065 -2.827 2.125 1.00 0.00 O ATOM 318 CB LYS A 19 27.790 -3.485 1.762 1.00 0.00 C ATOM 319 CG LYS A 19 26.691 -4.010 2.691 1.00 0.00 C ATOM 320 CD LYS A 19 25.906 -5.125 1.982 1.00 0.00 C ATOM 321 CE LYS A 19 26.047 -6.439 2.758 1.00 0.00 C ATOM 322 NZ LYS A 19 27.486 -6.791 2.895 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.182 -1.141 2.265 1.00 0.00 H new ATOM 0 HA LYS A 19 28.948 -2.984 3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 19 27.344 -2.961 0.917 1.00 0.00 H new ATOM 0 HB3 LYS A 19 28.362 -4.318 1.354 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.131 -4.391 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.019 -3.199 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.854 -4.849 1.906 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.277 -5.252 0.965 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.592 -6.341 3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 19 25.516 -7.237 2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 27.593 -7.825 2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 28.021 -6.379 2.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 27.851 -6.415 3.793 1.00 0.00 H new