USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 162 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 2 LYS NZ :NH3+ 154:sc= -0.0491 (180deg=-0.433) USER MOD Single : A 5 ASN : amide:sc= -3.35! K(o=-3.3!,f=-1.8) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.0201 (180deg=-0.263) USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -0.43 (180deg=-1.43!) USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 5.309 2.141 -2.430 1.00 0.00 N ATOM 18 CA LYS A 2 6.503 1.586 -1.811 1.00 0.00 C ATOM 19 C LYS A 2 6.396 1.706 -0.296 1.00 0.00 C ATOM 20 O LYS A 2 6.530 2.799 0.257 1.00 0.00 O ATOM 21 CB LYS A 2 7.753 2.329 -2.299 1.00 0.00 C ATOM 22 CG LYS A 2 7.568 2.781 -3.756 1.00 0.00 C ATOM 23 CD LYS A 2 7.144 4.257 -3.805 1.00 0.00 C ATOM 24 CE LYS A 2 8.107 5.044 -4.699 1.00 0.00 C ATOM 25 NZ LYS A 2 8.073 4.486 -6.078 1.00 0.00 N1+ ATOM 0 HA LYS A 2 6.587 0.536 -2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.942 3.194 -1.664 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.625 1.679 -2.220 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.498 2.644 -4.308 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.814 2.162 -4.243 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.127 4.340 -4.188 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.141 4.678 -2.799 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.827 6.097 -4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.119 4.989 -4.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.343 5.225 -6.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.740 3.691 -6.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.112 4.151 -6.294 1.00 0.00 H new ATOM 39 N ILE A 3 6.128 0.588 0.372 1.00 0.00 N ATOM 40 CA ILE A 3 5.981 0.612 1.822 1.00 0.00 C ATOM 41 C ILE A 3 7.335 0.737 2.516 1.00 0.00 C ATOM 42 O ILE A 3 8.361 0.954 1.870 1.00 0.00 O ATOM 43 CB ILE A 3 5.245 -0.639 2.315 1.00 0.00 C ATOM 44 CG1 ILE A 3 5.884 -1.900 1.728 1.00 0.00 C ATOM 45 CG2 ILE A 3 3.780 -0.572 1.894 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.208 -2.291 0.402 1.00 0.00 C ATOM 0 H ILE A 3 6.010 -0.329 -0.058 1.00 0.00 H new ATOM 0 HA ILE A 3 5.387 1.490 2.078 1.00 0.00 H new ATOM 0 HB ILE A 3 5.314 -0.679 3.402 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.948 -1.730 1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.799 -2.721 2.440 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.259 -1.463 2.246 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.317 0.314 2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.716 -0.520 0.807 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.679 -3.190 0.004 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.149 -2.483 0.576 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.316 -1.477 -0.315 1.00 0.00 H new ATOM 58 N LEU A 4 7.318 0.612 3.841 1.00 0.00 N ATOM 59 CA LEU A 4 8.531 0.746 4.649 1.00 0.00 C ATOM 60 C LEU A 4 9.657 -0.147 4.158 1.00 0.00 C ATOM 61 O LEU A 4 10.808 0.290 4.076 1.00 0.00 O ATOM 62 CB LEU A 4 8.225 0.366 6.095 1.00 0.00 C ATOM 63 CG LEU A 4 7.025 -0.591 6.138 1.00 0.00 C ATOM 64 CD1 LEU A 4 7.162 -1.537 7.331 1.00 0.00 C ATOM 65 CD2 LEU A 4 5.730 0.214 6.275 1.00 0.00 C ATOM 0 H LEU A 4 6.475 0.417 4.381 1.00 0.00 H new ATOM 0 HA LEU A 4 8.853 1.784 4.568 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.096 -0.107 6.548 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.009 1.261 6.678 1.00 0.00 H new ATOM 0 HG LEU A 4 6.997 -1.172 5.216 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.309 -2.214 7.358 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.081 -2.115 7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.194 -0.957 8.253 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.880 -0.467 6.305 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.760 0.798 7.195 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.627 0.885 5.422 1.00 0.00 H new ATOM 77 N ASN A 5 9.333 -1.386 3.843 1.00 0.00 N ATOM 78 CA ASN A 5 10.349 -2.322 3.368 1.00 0.00 C ATOM 79 C ASN A 5 11.000 -1.772 2.109 1.00 0.00 C ATOM 80 O ASN A 5 12.219 -1.796 1.961 1.00 0.00 O ATOM 81 CB ASN A 5 9.740 -3.696 3.069 1.00 0.00 C ATOM 82 CG ASN A 5 8.515 -3.947 3.940 1.00 0.00 C ATOM 83 OD1 ASN A 5 8.639 -4.152 5.148 1.00 0.00 O ATOM 84 ND2 ASN A 5 7.330 -3.938 3.402 1.00 0.00 N ATOM 0 H ASN A 5 8.390 -1.770 3.904 1.00 0.00 H new ATOM 0 HA ASN A 5 11.096 -2.441 4.153 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.461 -3.754 2.017 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.483 -4.474 3.245 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.506 -4.101 3.981 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.225 -3.768 2.402 1.00 0.00 H new ATOM 91 N LYS A 6 10.178 -1.257 1.209 1.00 0.00 N ATOM 92 CA LYS A 6 10.690 -0.691 -0.026 1.00 0.00 C ATOM 93 C LYS A 6 11.646 0.451 0.287 1.00 0.00 C ATOM 94 O LYS A 6 12.747 0.511 -0.260 1.00 0.00 O ATOM 95 CB LYS A 6 9.535 -0.190 -0.884 1.00 0.00 C ATOM 96 CG LYS A 6 8.424 -1.254 -0.960 1.00 0.00 C ATOM 97 CD LYS A 6 9.016 -2.659 -1.166 1.00 0.00 C ATOM 98 CE LYS A 6 9.560 -2.789 -2.593 1.00 0.00 C ATOM 99 NZ LYS A 6 8.425 -2.883 -3.553 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.164 -1.220 1.309 1.00 0.00 H new ATOM 0 HA LYS A 6 11.229 -1.461 -0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.135 0.733 -0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.893 0.044 -1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.835 -1.235 -0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.746 -1.018 -1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.814 -2.837 -0.445 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.252 -3.415 -0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.184 -1.929 -2.835 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.192 -3.674 -2.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.766 -3.270 -4.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.691 -3.509 -3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.024 -1.936 -3.711 1.00 0.00 H new ATOM 113 N ILE A 7 11.241 1.345 1.187 1.00 0.00 N ATOM 114 CA ILE A 7 12.117 2.446 1.562 1.00 0.00 C ATOM 115 C ILE A 7 13.391 1.850 2.121 1.00 0.00 C ATOM 116 O ILE A 7 14.498 2.283 1.803 1.00 0.00 O ATOM 117 CB ILE A 7 11.467 3.346 2.623 1.00 0.00 C ATOM 118 CG1 ILE A 7 9.947 3.417 2.411 1.00 0.00 C ATOM 119 CG2 ILE A 7 12.060 4.755 2.528 1.00 0.00 C ATOM 120 CD1 ILE A 7 9.629 3.646 0.929 1.00 0.00 C ATOM 0 H ILE A 7 10.336 1.329 1.658 1.00 0.00 H new ATOM 0 HA ILE A 7 12.317 3.062 0.685 1.00 0.00 H new ATOM 0 HB ILE A 7 11.665 2.925 3.609 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.481 2.492 2.752 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.526 4.225 3.010 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.600 5.395 3.281 1.00 0.00 H new ATOM 0 HG22 ILE A 7 13.135 4.709 2.699 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.868 5.165 1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.549 3.694 0.792 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.079 4.583 0.601 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.033 2.823 0.339 1.00 0.00 H new ATOM 132 N LEU A 8 13.217 0.818 2.931 1.00 0.00 N ATOM 133 CA LEU A 8 14.354 0.124 3.515 1.00 0.00 C ATOM 134 C LEU A 8 15.212 -0.418 2.393 1.00 0.00 C ATOM 135 O LEU A 8 16.437 -0.281 2.403 1.00 0.00 O ATOM 136 CB LEU A 8 13.878 -1.026 4.410 1.00 0.00 C ATOM 137 CG LEU A 8 14.301 -0.782 5.856 1.00 0.00 C ATOM 138 CD1 LEU A 8 15.815 -0.579 5.926 1.00 0.00 C ATOM 139 CD2 LEU A 8 13.594 0.461 6.397 1.00 0.00 C ATOM 0 H LEU A 8 12.306 0.444 3.198 1.00 0.00 H new ATOM 0 HA LEU A 8 14.930 0.817 4.129 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.793 -1.116 4.352 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.296 -1.968 4.056 1.00 0.00 H new ATOM 0 HG LEU A 8 14.025 -1.647 6.459 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.111 -0.405 6.960 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.319 -1.469 5.549 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.095 0.282 5.319 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.898 0.632 7.430 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.864 1.326 5.791 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.515 0.312 6.357 1.00 0.00 H new ATOM 151 N GLY A 9 14.552 -1.012 1.410 1.00 0.00 N ATOM 152 CA GLY A 9 15.245 -1.553 0.256 1.00 0.00 C ATOM 153 C GLY A 9 16.082 -0.465 -0.394 1.00 0.00 C ATOM 154 O GLY A 9 17.160 -0.732 -0.935 1.00 0.00 O ATOM 0 H GLY A 9 13.539 -1.130 1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.882 -2.384 0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.525 -1.948 -0.460 1.00 0.00 H new ATOM 158 N LYS A 10 15.596 0.776 -0.325 1.00 0.00 N ATOM 159 CA LYS A 10 16.337 1.888 -0.904 1.00 0.00 C ATOM 160 C LYS A 10 17.581 2.135 -0.074 1.00 0.00 C ATOM 161 O LYS A 10 18.671 2.331 -0.614 1.00 0.00 O ATOM 162 CB LYS A 10 15.482 3.159 -0.963 1.00 0.00 C ATOM 163 CG LYS A 10 14.601 3.129 -2.226 1.00 0.00 C ATOM 164 CD LYS A 10 15.382 3.692 -3.423 1.00 0.00 C ATOM 165 CE LYS A 10 15.532 5.211 -3.283 1.00 0.00 C ATOM 166 NZ LYS A 10 14.273 5.794 -2.742 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.712 1.029 0.117 1.00 0.00 H new ATOM 0 HA LYS A 10 16.614 1.630 -1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.857 3.231 -0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.123 4.041 -0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.285 2.107 -2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.697 3.715 -2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.365 3.225 -3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.863 3.454 -4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.366 5.444 -2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.762 5.654 -4.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.263 6.820 -2.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.457 5.356 -3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.219 5.614 -1.719 1.00 0.00 H new ATOM 180 N ILE A 11 17.420 2.090 1.244 1.00 0.00 N ATOM 181 CA ILE A 11 18.548 2.283 2.138 1.00 0.00 C ATOM 182 C ILE A 11 19.584 1.209 1.850 1.00 0.00 C ATOM 183 O ILE A 11 20.759 1.511 1.650 1.00 0.00 O ATOM 184 CB ILE A 11 18.098 2.201 3.608 1.00 0.00 C ATOM 185 CG1 ILE A 11 16.745 2.895 3.789 1.00 0.00 C ATOM 186 CG2 ILE A 11 19.133 2.895 4.494 1.00 0.00 C ATOM 187 CD1 ILE A 11 16.762 4.258 3.101 1.00 0.00 C ATOM 0 H ILE A 11 16.528 1.923 1.710 1.00 0.00 H new ATOM 0 HA ILE A 11 18.977 3.271 1.972 1.00 0.00 H new ATOM 0 HB ILE A 11 18.004 1.152 3.889 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.951 2.277 3.370 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.528 3.017 4.850 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.817 2.838 5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 11 20.098 2.402 4.381 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.223 3.940 4.198 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.796 4.745 3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.544 4.877 3.540 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.958 4.126 2.037 1.00 0.00 H new ATOM 199 N LEU A 12 19.132 -0.039 1.793 1.00 0.00 N ATOM 200 CA LEU A 12 20.029 -1.145 1.491 1.00 0.00 C ATOM 201 C LEU A 12 20.802 -0.832 0.216 1.00 0.00 C ATOM 202 O LEU A 12 22.022 -0.995 0.149 1.00 0.00 O ATOM 203 CB LEU A 12 19.226 -2.438 1.302 1.00 0.00 C ATOM 204 CG LEU A 12 19.136 -3.204 2.627 1.00 0.00 C ATOM 205 CD1 LEU A 12 20.542 -3.568 3.116 1.00 0.00 C ATOM 206 CD2 LEU A 12 18.437 -2.327 3.670 1.00 0.00 C ATOM 0 H LEU A 12 18.160 -0.307 1.950 1.00 0.00 H new ATOM 0 HA LEU A 12 20.725 -1.279 2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.225 -2.203 0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.700 -3.062 0.544 1.00 0.00 H new ATOM 0 HG LEU A 12 18.565 -4.121 2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 12 20.470 -4.112 4.058 1.00 0.00 H new ATOM 0 HD12 LEU A 12 21.035 -4.194 2.372 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.122 -2.657 3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.371 -2.868 4.614 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.008 -1.410 3.816 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.434 -2.078 3.323 1.00 0.00 H new ATOM 218 N ARG A 13 20.073 -0.366 -0.791 1.00 0.00 N ATOM 219 CA ARG A 13 20.686 -0.011 -2.063 1.00 0.00 C ATOM 220 C ARG A 13 21.804 0.998 -1.839 1.00 0.00 C ATOM 221 O ARG A 13 22.896 0.860 -2.391 1.00 0.00 O ATOM 222 CB ARG A 13 19.635 0.576 -3.014 1.00 0.00 C ATOM 223 CG ARG A 13 19.447 -0.357 -4.217 1.00 0.00 C ATOM 224 CD ARG A 13 18.976 -1.736 -3.740 1.00 0.00 C ATOM 225 NE ARG A 13 19.736 -2.792 -4.402 1.00 0.00 N ATOM 226 CZ ARG A 13 19.827 -4.014 -3.879 1.00 0.00 C ATOM 227 NH1 ARG A 13 20.529 -4.928 -4.485 1.00 0.00 N1+ ATOM 228 NH2 ARG A 13 19.198 -4.304 -2.773 1.00 0.00 N ATOM 0 H ARG A 13 19.063 -0.226 -0.752 1.00 0.00 H new ATOM 0 HA ARG A 13 21.104 -0.911 -2.513 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.688 0.705 -2.490 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.948 1.563 -3.353 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.718 0.067 -4.907 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.385 -0.453 -4.764 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.097 -1.815 -2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.914 -1.857 -3.951 1.00 0.00 H new ATOM 0 HE ARG A 13 20.207 -2.590 -5.284 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.008 -4.708 -5.358 1.00 0.00 H new ATOM 0 HH12 ARG A 13 20.600 -5.864 -4.086 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.634 -3.594 -2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.270 -5.241 -2.376 1.00 0.00 H new ATOM 242 N LEU A 14 21.533 2.008 -1.018 1.00 0.00 N ATOM 243 CA LEU A 14 22.532 3.024 -0.721 1.00 0.00 C ATOM 244 C LEU A 14 23.601 2.432 0.181 1.00 0.00 C ATOM 245 O LEU A 14 24.799 2.663 -0.006 1.00 0.00 O ATOM 246 CB LEU A 14 21.864 4.214 -0.032 1.00 0.00 C ATOM 247 CG LEU A 14 20.602 4.608 -0.807 1.00 0.00 C ATOM 248 CD1 LEU A 14 19.567 5.189 0.157 1.00 0.00 C ATOM 249 CD2 LEU A 14 20.957 5.647 -1.870 1.00 0.00 C ATOM 0 H LEU A 14 20.636 2.143 -0.551 1.00 0.00 H new ATOM 0 HA LEU A 14 22.994 3.365 -1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.607 3.956 0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.554 5.056 0.013 1.00 0.00 H new ATOM 0 HG LEU A 14 20.185 3.725 -1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.671 5.468 -0.397 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.311 4.443 0.909 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.980 6.071 0.647 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.058 5.926 -2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.377 6.530 -1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.689 5.226 -2.560 1.00 0.00 H new ATOM 261 N ALA A 15 23.148 1.652 1.144 1.00 0.00 N ATOM 262 CA ALA A 15 24.045 0.998 2.081 1.00 0.00 C ATOM 263 C ALA A 15 25.084 0.202 1.313 1.00 0.00 C ATOM 264 O ALA A 15 26.232 0.080 1.737 1.00 0.00 O ATOM 265 CB ALA A 15 23.254 0.067 2.998 1.00 0.00 C ATOM 0 H ALA A 15 22.159 1.454 1.299 1.00 0.00 H new ATOM 0 HA ALA A 15 24.543 1.753 2.689 1.00 0.00 H new ATOM 0 HB1 ALA A 15 23.934 -0.419 3.697 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.515 0.645 3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.748 -0.690 2.399 1.00 0.00 H new ATOM 271 N ALA A 16 24.671 -0.325 0.171 1.00 0.00 N ATOM 272 CA ALA A 16 25.568 -1.094 -0.672 1.00 0.00 C ATOM 273 C ALA A 16 26.567 -0.151 -1.327 1.00 0.00 C ATOM 274 O ALA A 16 27.718 -0.517 -1.578 1.00 0.00 O ATOM 275 CB ALA A 16 24.772 -1.840 -1.744 1.00 0.00 C ATOM 0 H ALA A 16 23.722 -0.234 -0.191 1.00 0.00 H new ATOM 0 HA ALA A 16 26.101 -1.825 -0.064 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.455 -2.414 -2.371 1.00 0.00 H new ATOM 0 HB2 ALA A 16 24.063 -2.516 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.230 -1.122 -2.360 1.00 0.00 H new ATOM 281 N ALA A 17 26.119 1.069 -1.594 1.00 0.00 N ATOM 282 CA ALA A 17 26.978 2.068 -2.207 1.00 0.00 C ATOM 283 C ALA A 17 27.947 2.627 -1.174 1.00 0.00 C ATOM 284 O ALA A 17 29.148 2.734 -1.427 1.00 0.00 O ATOM 285 CB ALA A 17 26.139 3.211 -2.787 1.00 0.00 C ATOM 0 H ALA A 17 25.170 1.387 -1.396 1.00 0.00 H new ATOM 0 HA ALA A 17 27.539 1.593 -3.012 1.00 0.00 H new ATOM 0 HB1 ALA A 17 26.797 3.951 -3.242 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.459 2.816 -3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.563 3.680 -1.990 1.00 0.00 H new ATOM 291 N PHE A 18 27.413 2.986 -0.009 1.00 0.00 N ATOM 292 CA PHE A 18 28.232 3.547 1.068 1.00 0.00 C ATOM 293 C PHE A 18 28.890 2.439 1.882 1.00 0.00 C ATOM 294 O PHE A 18 29.590 2.711 2.862 1.00 0.00 O ATOM 295 CB PHE A 18 27.377 4.413 2.005 1.00 0.00 C ATOM 296 CG PHE A 18 26.393 5.248 1.212 1.00 0.00 C ATOM 297 CD1 PHE A 18 26.667 5.604 -0.119 1.00 0.00 C ATOM 298 CD2 PHE A 18 25.211 5.682 1.819 1.00 0.00 C ATOM 299 CE1 PHE A 18 25.755 6.386 -0.835 1.00 0.00 C ATOM 300 CE2 PHE A 18 24.299 6.462 1.102 1.00 0.00 C ATOM 301 CZ PHE A 18 24.574 6.818 -0.224 1.00 0.00 C ATOM 0 H PHE A 18 26.422 2.900 0.215 1.00 0.00 H new ATOM 0 HA PHE A 18 29.004 4.163 0.607 1.00 0.00 H new ATOM 0 HB2 PHE A 18 26.839 3.776 2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 18 28.021 5.064 2.595 1.00 0.00 H new ATOM 0 HD1 PHE A 18 27.582 5.274 -0.589 1.00 0.00 H new ATOM 0 HD2 PHE A 18 25.002 5.414 2.844 1.00 0.00 H new ATOM 0 HE1 PHE A 18 25.963 6.656 -1.860 1.00 0.00 H new ATOM 0 HE2 PHE A 18 23.383 6.790 1.571 1.00 0.00 H new ATOM 0 HZ PHE A 18 23.873 7.427 -0.775 1.00 0.00 H new