USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 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= -2.06! K(o=-2.1!,f=-0.82) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -146:sc= -0.152 (180deg=-1.15) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 3 4.921 1.445 1.316 1.00 0.00 N ATOM 35 CA ALA A 3 5.845 2.573 1.298 1.00 0.00 C ATOM 36 C ALA A 3 7.199 2.143 1.838 1.00 0.00 C ATOM 37 O ALA A 3 8.235 2.430 1.236 1.00 0.00 O ATOM 38 CB ALA A 3 5.306 3.733 2.143 1.00 0.00 C ATOM 0 HA ALA A 3 5.951 2.909 0.267 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.012 4.563 2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.346 4.059 1.743 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.176 3.403 3.174 1.00 0.00 H new ATOM 44 N ARG A 4 7.191 1.441 2.968 1.00 0.00 N ATOM 45 CA ARG A 4 8.440 0.976 3.560 1.00 0.00 C ATOM 46 C ARG A 4 9.232 0.201 2.515 1.00 0.00 C ATOM 47 O ARG A 4 10.428 0.429 2.330 1.00 0.00 O ATOM 48 CB ARG A 4 8.168 0.088 4.780 1.00 0.00 C ATOM 49 CG ARG A 4 7.657 0.956 5.937 1.00 0.00 C ATOM 50 CD ARG A 4 7.533 0.116 7.217 1.00 0.00 C ATOM 51 NE ARG A 4 8.746 -0.657 7.449 1.00 0.00 N ATOM 52 CZ ARG A 4 9.085 -1.063 8.672 1.00 0.00 C ATOM 53 NH1 ARG A 4 10.174 -1.761 8.850 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 8.316 -0.783 9.691 1.00 0.00 N ATOM 0 H ARG A 4 6.349 1.186 3.484 1.00 0.00 H new ATOM 0 HA ARG A 4 9.017 1.839 3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.431 -0.676 4.531 1.00 0.00 H new ATOM 0 HB3 ARG A 4 9.079 -0.432 5.076 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.340 1.789 6.105 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.688 1.384 5.679 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.344 0.769 8.069 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.679 -0.556 7.135 1.00 0.00 H new ATOM 0 HE ARG A 4 9.348 -0.892 6.660 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.765 -1.996 8.053 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.433 -2.072 9.786 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.456 -0.253 9.550 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.576 -1.094 10.627 1.00 0.00 H new ATOM 68 N ASN A 5 8.543 -0.690 1.809 1.00 0.00 N ATOM 69 CA ASN A 5 9.182 -1.469 0.756 1.00 0.00 C ATOM 70 C ASN A 5 9.836 -0.517 -0.234 1.00 0.00 C ATOM 71 O ASN A 5 10.976 -0.723 -0.650 1.00 0.00 O ATOM 72 CB ASN A 5 8.146 -2.333 0.028 1.00 0.00 C ATOM 73 CG ASN A 5 8.833 -3.280 -0.953 1.00 0.00 C ATOM 74 OD1 ASN A 5 8.206 -4.217 -1.445 1.00 0.00 O ATOM 75 ND2 ASN A 5 10.084 -3.101 -1.257 1.00 0.00 N ATOM 0 H ASN A 5 7.552 -0.889 1.945 1.00 0.00 H new ATOM 0 HA ASN A 5 9.933 -2.124 1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.569 -2.907 0.753 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.442 -1.695 -0.506 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.548 -3.738 -1.905 1.00 0.00 H new ATOM 0 HD22 ASN A 5 10.602 -2.323 -0.848 1.00 0.00 H new ATOM 82 N LYS A 6 9.111 0.534 -0.595 1.00 0.00 N ATOM 83 CA LYS A 6 9.635 1.524 -1.521 1.00 0.00 C ATOM 84 C LYS A 6 10.835 2.215 -0.894 1.00 0.00 C ATOM 85 O LYS A 6 11.844 2.459 -1.558 1.00 0.00 O ATOM 86 CB LYS A 6 8.556 2.561 -1.858 1.00 0.00 C ATOM 87 CG LYS A 6 8.456 2.742 -3.379 1.00 0.00 C ATOM 88 CD LYS A 6 9.357 3.902 -3.816 1.00 0.00 C ATOM 89 CE LYS A 6 9.066 4.276 -5.272 1.00 0.00 C ATOM 90 NZ LYS A 6 10.342 4.504 -6.000 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.165 0.720 -0.262 1.00 0.00 H new ATOM 0 HA LYS A 6 9.939 1.026 -2.441 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.594 2.240 -1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.796 3.514 -1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.755 1.824 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.423 2.942 -3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.191 4.765 -3.171 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.404 3.620 -3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.499 3.480 -5.755 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.450 5.174 -5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.138 4.758 -6.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.867 5.278 -5.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.915 3.636 -5.977 1.00 0.00 H new ATOM 104 N ILE A 7 10.725 2.525 0.392 1.00 0.00 N ATOM 105 CA ILE A 7 11.820 3.178 1.103 1.00 0.00 C ATOM 106 C ILE A 7 13.004 2.226 1.180 1.00 0.00 C ATOM 107 O ILE A 7 14.159 2.641 1.087 1.00 0.00 O ATOM 108 CB ILE A 7 11.377 3.573 2.516 1.00 0.00 C ATOM 109 CG1 ILE A 7 10.171 4.520 2.437 1.00 0.00 C ATOM 110 CG2 ILE A 7 12.526 4.277 3.248 1.00 0.00 C ATOM 111 CD1 ILE A 7 10.646 5.969 2.238 1.00 0.00 C ATOM 0 H ILE A 7 9.899 2.338 0.960 1.00 0.00 H new ATOM 0 HA ILE A 7 12.109 4.081 0.565 1.00 0.00 H new ATOM 0 HB ILE A 7 11.098 2.672 3.062 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.522 4.226 1.612 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.580 4.445 3.350 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.203 4.554 4.251 1.00 0.00 H new ATOM 0 HG22 ILE A 7 13.381 3.604 3.315 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.812 5.174 2.698 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.782 6.631 2.183 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.276 6.264 3.077 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.217 6.041 1.312 1.00 0.00 H new ATOM 123 N LEU A 8 12.701 0.942 1.340 1.00 0.00 N ATOM 124 CA LEU A 8 13.742 -0.075 1.422 1.00 0.00 C ATOM 125 C LEU A 8 14.634 0.002 0.195 1.00 0.00 C ATOM 126 O LEU A 8 15.860 0.014 0.310 1.00 0.00 O ATOM 127 CB LEU A 8 13.112 -1.471 1.511 1.00 0.00 C ATOM 128 CG LEU A 8 13.812 -2.306 2.593 1.00 0.00 C ATOM 129 CD1 LEU A 8 15.317 -2.383 2.321 1.00 0.00 C ATOM 130 CD2 LEU A 8 13.583 -1.670 3.961 1.00 0.00 C ATOM 0 H LEU A 8 11.749 0.583 1.415 1.00 0.00 H new ATOM 0 HA LEU A 8 14.339 0.104 2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.050 -1.384 1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.190 -1.974 0.547 1.00 0.00 H new ATOM 0 HG LEU A 8 13.395 -3.313 2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.797 -2.978 3.098 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.488 -2.847 1.350 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.739 -1.378 2.322 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.081 -2.265 4.727 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.990 -0.659 3.965 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.514 -1.631 4.170 1.00 0.00 H new ATOM 142 N GLY A 9 14.018 0.078 -0.982 1.00 0.00 N ATOM 143 CA GLY A 9 14.785 0.168 -2.219 1.00 0.00 C ATOM 144 C GLY A 9 15.780 1.313 -2.125 1.00 0.00 C ATOM 145 O GLY A 9 16.926 1.197 -2.565 1.00 0.00 O ATOM 0 H GLY A 9 13.005 0.079 -1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.311 -0.769 -2.401 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.114 0.326 -3.063 1.00 0.00 H new ATOM 149 N LYS A 10 15.338 2.407 -1.521 1.00 0.00 N ATOM 150 CA LYS A 10 16.195 3.569 -1.334 1.00 0.00 C ATOM 151 C LYS A 10 17.275 3.249 -0.302 1.00 0.00 C ATOM 152 O LYS A 10 18.430 3.661 -0.433 1.00 0.00 O ATOM 153 CB LYS A 10 15.350 4.754 -0.848 1.00 0.00 C ATOM 154 CG LYS A 10 16.071 6.075 -1.157 1.00 0.00 C ATOM 155 CD LYS A 10 16.488 6.767 0.147 1.00 0.00 C ATOM 156 CE LYS A 10 16.022 8.225 0.132 1.00 0.00 C ATOM 157 NZ LYS A 10 14.558 8.284 0.384 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.393 2.514 -1.153 1.00 0.00 H new ATOM 0 HA LYS A 10 16.669 3.827 -2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.375 4.740 -1.335 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.172 4.669 0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.950 5.883 -1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.416 6.730 -1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.055 6.246 1.001 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.571 6.723 0.263 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.555 8.795 0.892 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.254 8.682 -0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.244 9.275 0.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.057 7.754 -0.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.348 7.864 1.312 1.00 0.00 H new ATOM 171 N ILE A 11 16.876 2.515 0.729 1.00 0.00 N ATOM 172 CA ILE A 11 17.788 2.140 1.802 1.00 0.00 C ATOM 173 C ILE A 11 18.849 1.157 1.304 1.00 0.00 C ATOM 174 O ILE A 11 19.960 1.105 1.842 1.00 0.00 O ATOM 175 CB ILE A 11 16.995 1.514 2.961 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.029 2.558 3.551 1.00 0.00 C ATOM 177 CG2 ILE A 11 17.955 1.033 4.056 1.00 0.00 C ATOM 178 CD1 ILE A 11 16.763 3.423 4.577 1.00 0.00 C ATOM 0 H ILE A 11 15.924 2.167 0.845 1.00 0.00 H new ATOM 0 HA ILE A 11 18.296 3.039 2.151 1.00 0.00 H new ATOM 0 HB ILE A 11 16.428 0.664 2.583 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.626 3.185 2.755 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.183 2.058 4.022 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.384 0.591 4.872 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.634 0.287 3.643 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.531 1.879 4.432 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.074 4.160 4.991 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.144 2.791 5.379 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.594 3.935 4.093 1.00 0.00 H new ATOM 190 N LEU A 12 18.517 0.375 0.287 1.00 0.00 N ATOM 191 CA LEU A 12 19.474 -0.599 -0.230 1.00 0.00 C ATOM 192 C LEU A 12 20.762 0.091 -0.641 1.00 0.00 C ATOM 193 O LEU A 12 21.861 -0.379 -0.337 1.00 0.00 O ATOM 194 CB LEU A 12 18.904 -1.345 -1.443 1.00 0.00 C ATOM 195 CG LEU A 12 17.707 -2.209 -1.027 1.00 0.00 C ATOM 196 CD1 LEU A 12 17.294 -3.097 -2.198 1.00 0.00 C ATOM 197 CD2 LEU A 12 18.084 -3.087 0.174 1.00 0.00 C ATOM 0 H LEU A 12 17.615 0.391 -0.189 1.00 0.00 H new ATOM 0 HA LEU A 12 19.675 -1.315 0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.596 -0.630 -2.206 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.676 -1.973 -1.887 1.00 0.00 H new ATOM 0 HG LEU A 12 16.877 -1.560 -0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.443 -3.713 -1.906 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.016 -2.473 -3.047 1.00 0.00 H new ATOM 0 HD13 LEU A 12 18.128 -3.740 -2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.228 -3.697 0.462 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.917 -3.736 -0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 12 18.376 -2.453 1.011 1.00 0.00 H new ATOM 209 N ARG A 13 20.620 1.207 -1.323 1.00 0.00 N ATOM 210 CA ARG A 13 21.780 1.953 -1.769 1.00 0.00 C ATOM 211 C ARG A 13 22.597 2.403 -0.559 1.00 0.00 C ATOM 212 O ARG A 13 23.811 2.594 -0.647 1.00 0.00 O ATOM 213 CB ARG A 13 21.337 3.166 -2.594 1.00 0.00 C ATOM 214 CG ARG A 13 19.970 2.888 -3.244 1.00 0.00 C ATOM 215 CD ARG A 13 20.031 1.616 -4.105 1.00 0.00 C ATOM 216 NE ARG A 13 21.338 1.465 -4.751 1.00 0.00 N ATOM 217 CZ ARG A 13 21.597 0.441 -5.573 1.00 0.00 C ATOM 218 NH1 ARG A 13 22.765 0.351 -6.159 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 20.687 -0.478 -5.771 1.00 0.00 N ATOM 0 H ARG A 13 19.722 1.616 -1.580 1.00 0.00 H new ATOM 0 HA ARG A 13 22.400 1.314 -2.397 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.273 4.047 -1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 13 22.078 3.383 -3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.210 2.775 -2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.674 3.737 -3.860 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.829 0.744 -3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.251 1.652 -4.865 1.00 0.00 H new ATOM 0 HE ARG A 13 22.066 2.156 -4.570 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.477 1.061 -5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.963 -0.429 -6.785 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.785 -0.412 -5.300 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.880 -1.260 -6.397 1.00 0.00 H new ATOM 233 N LYS A 14 21.926 2.558 0.579 1.00 0.00 N ATOM 234 CA LYS A 14 22.610 2.971 1.795 1.00 0.00 C ATOM 235 C LYS A 14 23.480 1.841 2.300 1.00 0.00 C ATOM 236 O LYS A 14 24.647 2.042 2.630 1.00 0.00 O ATOM 237 CB LYS A 14 21.602 3.353 2.886 1.00 0.00 C ATOM 238 CG LYS A 14 20.456 4.177 2.281 1.00 0.00 C ATOM 239 CD LYS A 14 20.927 5.620 2.036 1.00 0.00 C ATOM 240 CE LYS A 14 21.265 5.821 0.551 1.00 0.00 C ATOM 241 NZ LYS A 14 21.914 7.146 0.366 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.923 2.406 0.682 1.00 0.00 H new ATOM 0 HA LYS A 14 23.224 3.841 1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 14 21.205 2.453 3.356 1.00 0.00 H new ATOM 0 HB3 LYS A 14 22.100 3.927 3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.128 3.728 1.344 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.598 4.174 2.954 1.00 0.00 H new ATOM 0 HD2 LYS A 14 20.149 6.321 2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 14 21.803 5.834 2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 14 21.929 5.028 0.207 1.00 0.00 H new ATOM 0 HE3 LYS A 14 20.358 5.761 -0.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 22.143 7.283 -0.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 21.266 7.897 0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 22.788 7.186 0.929 1.00 0.00 H new ATOM 255 N ILE A 15 22.917 0.642 2.348 1.00 0.00 N ATOM 256 CA ILE A 15 23.682 -0.504 2.813 1.00 0.00 C ATOM 257 C ILE A 15 24.801 -0.791 1.818 1.00 0.00 C ATOM 258 O ILE A 15 25.914 -1.155 2.203 1.00 0.00 O ATOM 259 CB ILE A 15 22.776 -1.739 3.025 1.00 0.00 C ATOM 260 CG1 ILE A 15 22.871 -2.703 1.835 1.00 0.00 C ATOM 261 CG2 ILE A 15 21.319 -1.300 3.194 1.00 0.00 C ATOM 262 CD1 ILE A 15 24.087 -3.616 2.021 1.00 0.00 C ATOM 0 H ILE A 15 21.955 0.440 2.077 1.00 0.00 H new ATOM 0 HA ILE A 15 24.121 -0.273 3.783 1.00 0.00 H new ATOM 0 HB ILE A 15 23.117 -2.252 3.925 1.00 0.00 H new ATOM 0 HG12 ILE A 15 21.962 -3.299 1.761 1.00 0.00 H new ATOM 0 HG13 ILE A 15 22.961 -2.143 0.904 1.00 0.00 H new ATOM 0 HG21 ILE A 15 20.690 -2.177 3.343 1.00 0.00 H new ATOM 0 HG22 ILE A 15 21.235 -0.642 4.059 1.00 0.00 H new ATOM 0 HG23 ILE A 15 20.994 -0.767 2.301 1.00 0.00 H new ATOM 0 HD11 ILE A 15 24.159 -4.303 1.178 1.00 0.00 H new ATOM 0 HD12 ILE A 15 24.992 -3.011 2.074 1.00 0.00 H new ATOM 0 HD13 ILE A 15 23.977 -4.185 2.944 1.00 0.00 H new ATOM 274 N ALA A 16 24.498 -0.595 0.534 1.00 0.00 N ATOM 275 CA ALA A 16 25.483 -0.813 -0.521 1.00 0.00 C ATOM 276 C ALA A 16 26.628 0.175 -0.360 1.00 0.00 C ATOM 277 O ALA A 16 27.798 -0.207 -0.370 1.00 0.00 O ATOM 278 CB ALA A 16 24.839 -0.637 -1.905 1.00 0.00 C ATOM 0 H ALA A 16 23.584 -0.288 0.203 1.00 0.00 H new ATOM 0 HA ALA A 16 25.863 -1.831 -0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.588 -0.803 -2.679 1.00 0.00 H new ATOM 0 HB2 ALA A 16 24.029 -1.357 -2.024 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.442 0.374 -1.996 1.00 0.00 H new ATOM 284 N ALA A 17 26.279 1.447 -0.186 1.00 0.00 N ATOM 285 CA ALA A 17 27.288 2.485 0.002 1.00 0.00 C ATOM 286 C ALA A 17 27.983 2.276 1.336 1.00 0.00 C ATOM 287 O ALA A 17 29.153 2.620 1.511 1.00 0.00 O ATOM 288 CB ALA A 17 26.653 3.881 -0.031 1.00 0.00 C ATOM 0 H ALA A 17 25.315 1.781 -0.171 1.00 0.00 H new ATOM 0 HA ALA A 17 28.011 2.417 -0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.426 4.636 0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.167 4.037 -0.994 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.914 3.964 0.766 1.00 0.00 H new ATOM 294 N PHE A 18 27.249 1.709 2.280 1.00 0.00 N ATOM 295 CA PHE A 18 27.789 1.438 3.603 1.00 0.00 C ATOM 296 C PHE A 18 28.781 0.284 3.522 1.00 0.00 C ATOM 297 O PHE A 18 29.774 0.252 4.243 1.00 0.00 O ATOM 298 CB PHE A 18 26.633 1.103 4.557 1.00 0.00 C ATOM 299 CG PHE A 18 27.072 0.124 5.622 1.00 0.00 C ATOM 300 CD1 PHE A 18 26.694 -1.219 5.525 1.00 0.00 C ATOM 301 CD2 PHE A 18 27.847 0.555 6.707 1.00 0.00 C ATOM 302 CE1 PHE A 18 27.090 -2.132 6.509 1.00 0.00 C ATOM 303 CE2 PHE A 18 28.245 -0.358 7.690 1.00 0.00 C ATOM 304 CZ PHE A 18 27.867 -1.700 7.592 1.00 0.00 C ATOM 0 H PHE A 18 26.277 1.427 2.155 1.00 0.00 H new ATOM 0 HA PHE A 18 28.314 2.314 3.982 1.00 0.00 H new ATOM 0 HB2 PHE A 18 26.269 2.017 5.027 1.00 0.00 H new ATOM 0 HB3 PHE A 18 25.802 0.682 3.992 1.00 0.00 H new ATOM 0 HD1 PHE A 18 26.096 -1.552 4.690 1.00 0.00 H new ATOM 0 HD2 PHE A 18 28.137 1.592 6.785 1.00 0.00 H new ATOM 0 HE1 PHE A 18 26.797 -3.169 6.434 1.00 0.00 H new ATOM 0 HE2 PHE A 18 28.844 -0.026 8.525 1.00 0.00 H new ATOM 0 HZ PHE A 18 28.174 -2.404 8.351 1.00 0.00 H new ATOM 314 N LYS A 19 28.509 -0.660 2.629 1.00 0.00 N ATOM 315 CA LYS A 19 29.390 -1.806 2.457 1.00 0.00 C ATOM 316 C LYS A 19 30.449 -1.501 1.407 1.00 0.00 C ATOM 317 O LYS A 19 31.592 -1.939 1.526 1.00 0.00 O ATOM 318 CB LYS A 19 28.585 -3.036 2.031 1.00 0.00 C ATOM 319 CG LYS A 19 27.834 -3.601 3.245 1.00 0.00 C ATOM 320 CD LYS A 19 27.912 -5.135 3.248 1.00 0.00 C ATOM 321 CE LYS A 19 28.608 -5.626 4.524 1.00 0.00 C ATOM 322 NZ LYS A 19 29.920 -4.936 4.687 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.692 -0.655 2.018 1.00 0.00 H new ATOM 0 HA LYS A 19 29.878 -2.012 3.410 1.00 0.00 H new ATOM 0 HB2 LYS A 19 27.879 -2.768 1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 19 29.250 -3.794 1.616 1.00 0.00 H new ATOM 0 HG2 LYS A 19 28.265 -3.206 4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.792 -3.282 3.218 1.00 0.00 H new ATOM 0 HD2 LYS A 19 26.909 -5.558 3.186 1.00 0.00 H new ATOM 0 HD3 LYS A 19 28.459 -5.481 2.371 1.00 0.00 H new ATOM 0 HE2 LYS A 19 27.976 -5.432 5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 19 28.759 -6.704 4.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 30.603 -5.587 5.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 30.274 -4.639 3.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 29.800 -4.100 5.294 1.00 0.00 H new