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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc= -1.72 F(o=-4!,f=-1.7) USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= -0.0114 (180deg=-0.231) USER MOD Single : A 10 LYS NZ :NH3+ -148:sc= -0.366 (180deg=-1.86!) USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 4.110 2.251 -1.754 1.00 0.00 N ATOM 18 CA LYS A 2 5.293 1.504 -1.335 1.00 0.00 C ATOM 19 C LYS A 2 5.576 1.765 0.140 1.00 0.00 C ATOM 20 O LYS A 2 5.683 2.918 0.568 1.00 0.00 O ATOM 21 CB LYS A 2 6.522 1.900 -2.175 1.00 0.00 C ATOM 22 CG LYS A 2 6.151 2.982 -3.202 1.00 0.00 C ATOM 23 CD LYS A 2 5.301 2.371 -4.328 1.00 0.00 C ATOM 24 CE LYS A 2 5.779 2.887 -5.694 1.00 0.00 C ATOM 25 NZ LYS A 2 4.808 3.884 -6.228 1.00 0.00 N1+ ATOM 0 HA LYS A 2 5.097 0.443 -1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.313 2.268 -1.521 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.916 1.023 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.599 3.785 -2.713 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.056 3.425 -3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.371 1.284 -4.297 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.252 2.627 -4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.764 3.343 -5.596 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.880 2.055 -6.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.137 4.229 -7.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.876 3.436 -6.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.732 4.683 -5.567 1.00 0.00 H new ATOM 39 N ILE A 3 5.674 0.694 0.914 1.00 0.00 N ATOM 40 CA ILE A 3 5.923 0.823 2.339 1.00 0.00 C ATOM 41 C ILE A 3 7.422 0.807 2.646 1.00 0.00 C ATOM 42 O ILE A 3 8.254 0.832 1.738 1.00 0.00 O ATOM 43 CB ILE A 3 5.197 -0.285 3.111 1.00 0.00 C ATOM 44 CG1 ILE A 3 5.547 -1.667 2.537 1.00 0.00 C ATOM 45 CG2 ILE A 3 3.686 -0.058 3.017 1.00 0.00 C ATOM 46 CD1 ILE A 3 4.694 -1.969 1.300 1.00 0.00 C ATOM 0 H ILE A 3 5.585 -0.266 0.581 1.00 0.00 H new ATOM 0 HA ILE A 3 5.531 1.787 2.664 1.00 0.00 H new ATOM 0 HB ILE A 3 5.514 -0.254 4.153 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.604 -1.700 2.273 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.383 -2.434 3.294 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.165 -0.844 3.565 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.436 0.911 3.448 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.379 -0.080 1.971 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.956 -2.952 0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.639 -1.958 1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.879 -1.213 0.537 1.00 0.00 H new ATOM 58 N LEU A 4 7.747 0.786 3.934 1.00 0.00 N ATOM 59 CA LEU A 4 9.138 0.809 4.393 1.00 0.00 C ATOM 60 C LEU A 4 9.983 -0.269 3.736 1.00 0.00 C ATOM 61 O LEU A 4 11.110 -0.012 3.327 1.00 0.00 O ATOM 62 CB LEU A 4 9.169 0.574 5.903 1.00 0.00 C ATOM 63 CG LEU A 4 7.928 -0.215 6.329 1.00 0.00 C ATOM 64 CD1 LEU A 4 8.281 -1.108 7.516 1.00 0.00 C ATOM 65 CD2 LEU A 4 6.808 0.754 6.730 1.00 0.00 C ATOM 0 H LEU A 4 7.061 0.753 4.688 1.00 0.00 H new ATOM 0 HA LEU A 4 9.551 1.782 4.125 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.071 0.027 6.177 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.203 1.528 6.429 1.00 0.00 H new ATOM 0 HG LEU A 4 7.587 -0.830 5.496 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.400 -1.671 7.822 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.072 -1.800 7.228 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.624 -0.491 8.346 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.927 0.187 7.032 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.144 1.374 7.561 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.556 1.390 5.882 1.00 0.00 H new ATOM 77 N ASN A 5 9.446 -1.472 3.643 1.00 0.00 N ATOM 78 CA ASN A 5 10.196 -2.572 3.046 1.00 0.00 C ATOM 79 C ASN A 5 10.652 -2.186 1.648 1.00 0.00 C ATOM 80 O ASN A 5 11.776 -2.485 1.245 1.00 0.00 O ATOM 81 CB ASN A 5 9.337 -3.841 2.969 1.00 0.00 C ATOM 82 CG ASN A 5 8.343 -3.884 4.119 1.00 0.00 C ATOM 83 OD1 ASN A 5 7.076 -3.736 3.875 1.00 0.00 O flip ATOM 84 ND2 ASN A 5 8.734 -4.050 5.275 1.00 0.00 N flip ATOM 0 H ASN A 5 8.509 -1.714 3.966 1.00 0.00 H new ATOM 0 HA ASN A 5 11.063 -2.775 3.674 1.00 0.00 H new ATOM 0 HB2 ASN A 5 8.804 -3.869 2.019 1.00 0.00 H new ATOM 0 HB3 ASN A 5 9.977 -4.723 3.001 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.729 -4.166 5.465 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.062 -4.071 6.042 1.00 0.00 H new ATOM 91 N LYS A 6 9.781 -1.515 0.913 1.00 0.00 N ATOM 92 CA LYS A 6 10.123 -1.084 -0.432 1.00 0.00 C ATOM 93 C LYS A 6 11.209 -0.018 -0.380 1.00 0.00 C ATOM 94 O LYS A 6 12.209 -0.105 -1.095 1.00 0.00 O ATOM 95 CB LYS A 6 8.876 -0.546 -1.135 1.00 0.00 C ATOM 96 CG LYS A 6 7.658 -1.432 -0.807 1.00 0.00 C ATOM 97 CD LYS A 6 8.003 -2.927 -0.971 1.00 0.00 C ATOM 98 CE LYS A 6 8.163 -3.274 -2.454 1.00 0.00 C ATOM 99 NZ LYS A 6 6.827 -3.286 -3.106 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.843 -1.259 1.220 1.00 0.00 H new ATOM 0 HA LYS A 6 10.504 -1.936 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.685 0.479 -0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.038 -0.522 -2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.329 -1.241 0.214 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.827 -1.172 -1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.924 -3.156 -0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.217 -3.540 -0.530 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.811 -2.545 -2.941 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.641 -4.248 -2.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.892 -3.775 -4.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.147 -3.783 -2.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.506 -2.308 -3.258 1.00 0.00 H new ATOM 113 N ILE A 7 11.028 0.980 0.480 1.00 0.00 N ATOM 114 CA ILE A 7 12.029 2.036 0.609 1.00 0.00 C ATOM 115 C ILE A 7 13.307 1.459 1.200 1.00 0.00 C ATOM 116 O ILE A 7 14.407 1.912 0.893 1.00 0.00 O ATOM 117 CB ILE A 7 11.533 3.182 1.503 1.00 0.00 C ATOM 118 CG1 ILE A 7 10.011 3.321 1.412 1.00 0.00 C ATOM 119 CG2 ILE A 7 12.171 4.496 1.056 1.00 0.00 C ATOM 120 CD1 ILE A 7 9.573 3.328 -0.053 1.00 0.00 C ATOM 0 H ILE A 7 10.215 1.081 1.087 1.00 0.00 H new ATOM 0 HA ILE A 7 12.219 2.438 -0.386 1.00 0.00 H new ATOM 0 HB ILE A 7 11.812 2.956 2.532 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.530 2.497 1.940 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.692 4.242 1.900 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.817 5.307 1.692 1.00 0.00 H new ATOM 0 HG22 ILE A 7 13.255 4.419 1.135 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.896 4.700 0.021 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.489 3.427 -0.108 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.041 4.167 -0.569 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.877 2.395 -0.528 1.00 0.00 H new ATOM 132 N LEU A 8 13.147 0.466 2.057 1.00 0.00 N ATOM 133 CA LEU A 8 14.295 -0.162 2.704 1.00 0.00 C ATOM 134 C LEU A 8 15.308 -0.582 1.653 1.00 0.00 C ATOM 135 O LEU A 8 16.513 -0.378 1.819 1.00 0.00 O ATOM 136 CB LEU A 8 13.842 -1.394 3.497 1.00 0.00 C ATOM 137 CG LEU A 8 14.103 -1.192 4.990 1.00 0.00 C ATOM 138 CD1 LEU A 8 15.607 -1.176 5.255 1.00 0.00 C ATOM 139 CD2 LEU A 8 13.481 0.129 5.447 1.00 0.00 C ATOM 0 H LEU A 8 12.242 0.077 2.322 1.00 0.00 H new ATOM 0 HA LEU A 8 14.753 0.555 3.386 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.780 -1.573 3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.374 -2.277 3.144 1.00 0.00 H new ATOM 0 HG LEU A 8 13.652 -2.013 5.548 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.787 -1.032 6.320 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.042 -2.124 4.938 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.066 -0.361 4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.668 0.270 6.511 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.925 0.953 4.888 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.406 0.106 5.268 1.00 0.00 H new ATOM 151 N GLY A 9 14.812 -1.156 0.569 1.00 0.00 N ATOM 152 CA GLY A 9 15.684 -1.593 -0.518 1.00 0.00 C ATOM 153 C GLY A 9 16.538 -0.434 -1.014 1.00 0.00 C ATOM 154 O GLY A 9 17.698 -0.615 -1.382 1.00 0.00 O ATOM 0 H GLY A 9 13.819 -1.331 0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.326 -2.404 -0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 9 15.084 -1.987 -1.338 1.00 0.00 H new ATOM 158 N LYS A 10 15.969 0.766 -0.992 1.00 0.00 N ATOM 159 CA LYS A 10 16.711 1.941 -1.418 1.00 0.00 C ATOM 160 C LYS A 10 17.817 2.218 -0.415 1.00 0.00 C ATOM 161 O LYS A 10 18.958 2.471 -0.792 1.00 0.00 O ATOM 162 CB LYS A 10 15.771 3.149 -1.524 1.00 0.00 C ATOM 163 CG LYS A 10 16.581 4.451 -1.588 1.00 0.00 C ATOM 164 CD LYS A 10 17.289 4.577 -2.947 1.00 0.00 C ATOM 165 CE LYS A 10 17.628 6.049 -3.219 1.00 0.00 C ATOM 166 NZ LYS A 10 16.416 6.895 -3.027 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.012 0.947 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 10 17.149 1.762 -2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.148 3.056 -2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.100 3.172 -0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.921 5.305 -1.434 1.00 0.00 H new ATOM 0 HG3 LYS A 10 17.317 4.468 -0.784 1.00 0.00 H new ATOM 0 HD2 LYS A 10 18.199 3.977 -2.951 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.649 4.189 -3.739 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.421 6.378 -2.548 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.003 6.162 -4.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.451 7.705 -3.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.564 6.331 -3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 16.386 7.241 -2.047 1.00 0.00 H new ATOM 180 N ILE A 11 17.474 2.158 0.865 1.00 0.00 N ATOM 181 CA ILE A 11 18.455 2.395 1.916 1.00 0.00 C ATOM 182 C ILE A 11 19.579 1.371 1.815 1.00 0.00 C ATOM 183 O ILE A 11 20.764 1.714 1.920 1.00 0.00 O ATOM 184 CB ILE A 11 17.783 2.310 3.292 1.00 0.00 C ATOM 185 CG1 ILE A 11 16.376 2.916 3.230 1.00 0.00 C ATOM 186 CG2 ILE A 11 18.611 3.086 4.320 1.00 0.00 C ATOM 187 CD1 ILE A 11 16.426 4.287 2.542 1.00 0.00 C ATOM 0 H ILE A 11 16.533 1.949 1.199 1.00 0.00 H new ATOM 0 HA ILE A 11 18.874 3.394 1.793 1.00 0.00 H new ATOM 0 HB ILE A 11 17.716 1.262 3.583 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.708 2.250 2.684 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.971 3.019 4.237 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.130 3.023 5.296 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.611 2.657 4.380 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.681 4.131 4.017 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.423 4.711 2.502 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.079 4.953 3.106 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.812 4.172 1.529 1.00 0.00 H new ATOM 199 N LEU A 12 19.206 0.114 1.603 1.00 0.00 N ATOM 200 CA LEU A 12 20.194 -0.949 1.479 1.00 0.00 C ATOM 201 C LEU A 12 21.187 -0.612 0.373 1.00 0.00 C ATOM 202 O LEU A 12 22.398 -0.747 0.548 1.00 0.00 O ATOM 203 CB LEU A 12 19.504 -2.279 1.151 1.00 0.00 C ATOM 204 CG LEU A 12 19.220 -3.061 2.435 1.00 0.00 C ATOM 205 CD1 LEU A 12 20.517 -3.222 3.230 1.00 0.00 C ATOM 206 CD2 LEU A 12 18.179 -2.315 3.275 1.00 0.00 C ATOM 0 H LEU A 12 18.237 -0.191 1.514 1.00 0.00 H new ATOM 0 HA LEU A 12 20.723 -1.042 2.427 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.572 -2.091 0.618 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.136 -2.871 0.489 1.00 0.00 H new ATOM 0 HG LEU A 12 18.829 -4.047 2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 12 20.316 -3.779 4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 12 21.247 -3.763 2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 12 20.913 -2.239 3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.979 -2.875 4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.559 -1.326 3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.256 -2.212 2.704 1.00 0.00 H new ATOM 218 N ARG A 13 20.662 -0.181 -0.769 1.00 0.00 N ATOM 219 CA ARG A 13 21.514 0.165 -1.900 1.00 0.00 C ATOM 220 C ARG A 13 22.550 1.205 -1.493 1.00 0.00 C ATOM 221 O ARG A 13 23.697 1.160 -1.941 1.00 0.00 O ATOM 222 CB ARG A 13 20.664 0.695 -3.058 1.00 0.00 C ATOM 223 CG ARG A 13 20.159 -0.484 -3.896 1.00 0.00 C ATOM 224 CD ARG A 13 21.285 -0.999 -4.803 1.00 0.00 C ATOM 225 NE ARG A 13 21.438 -0.127 -5.970 1.00 0.00 N ATOM 226 CZ ARG A 13 22.471 0.705 -6.110 1.00 0.00 C ATOM 227 NH1 ARG A 13 22.555 1.443 -7.188 1.00 0.00 N1+ ATOM 228 NH2 ARG A 13 23.392 0.776 -5.194 1.00 0.00 N ATOM 0 H ARG A 13 19.662 -0.064 -0.935 1.00 0.00 H new ATOM 0 HA ARG A 13 22.036 -0.735 -2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.822 1.270 -2.673 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.254 1.370 -3.678 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.812 -1.284 -3.242 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.307 -0.174 -4.500 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.221 -1.039 -4.245 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.064 -2.016 -5.127 1.00 0.00 H new ATOM 0 HE ARG A 13 20.729 -0.157 -6.702 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.836 1.378 -7.908 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.340 2.083 -7.308 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.328 0.192 -4.360 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.178 1.415 -5.310 1.00 0.00 H new ATOM 242 N LEU A 14 22.156 2.130 -0.622 1.00 0.00 N ATOM 243 CA LEU A 14 23.088 3.150 -0.159 1.00 0.00 C ATOM 244 C LEU A 14 24.125 2.486 0.715 1.00 0.00 C ATOM 245 O LEU A 14 25.330 2.645 0.521 1.00 0.00 O ATOM 246 CB LEU A 14 22.362 4.235 0.641 1.00 0.00 C ATOM 247 CG LEU A 14 21.044 4.595 -0.048 1.00 0.00 C ATOM 248 CD1 LEU A 14 20.407 5.782 0.666 1.00 0.00 C ATOM 249 CD2 LEU A 14 21.305 4.964 -1.510 1.00 0.00 C ATOM 0 H LEU A 14 21.217 2.194 -0.230 1.00 0.00 H new ATOM 0 HA LEU A 14 23.558 3.624 -1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.169 3.884 1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.992 5.120 0.725 1.00 0.00 H new ATOM 0 HG LEU A 14 20.373 3.737 -0.008 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.468 6.040 0.176 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.214 5.520 1.706 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.083 6.636 0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.363 5.219 -1.995 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.979 5.819 -1.555 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.759 4.117 -2.024 1.00 0.00 H new ATOM 261 N ALA A 15 23.630 1.719 1.663 1.00 0.00 N ATOM 262 CA ALA A 15 24.490 0.991 2.577 1.00 0.00 C ATOM 263 C ALA A 15 25.404 0.061 1.794 1.00 0.00 C ATOM 264 O ALA A 15 26.563 -0.143 2.147 1.00 0.00 O ATOM 265 CB ALA A 15 23.631 0.178 3.542 1.00 0.00 C ATOM 0 H ALA A 15 22.632 1.582 1.823 1.00 0.00 H new ATOM 0 HA ALA A 15 25.100 1.697 3.141 1.00 0.00 H new ATOM 0 HB1 ALA A 15 24.275 -0.370 4.230 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.984 0.849 4.107 1.00 0.00 H new ATOM 0 HB3 ALA A 15 23.019 -0.527 2.979 1.00 0.00 H new ATOM 271 N ALA A 16 24.868 -0.496 0.725 1.00 0.00 N ATOM 272 CA ALA A 16 25.628 -1.399 -0.117 1.00 0.00 C ATOM 273 C ALA A 16 26.632 -0.618 -0.947 1.00 0.00 C ATOM 274 O ALA A 16 27.781 -1.032 -1.107 1.00 0.00 O ATOM 275 CB ALA A 16 24.693 -2.175 -1.046 1.00 0.00 C ATOM 0 H ALA A 16 23.908 -0.339 0.419 1.00 0.00 H new ATOM 0 HA ALA A 16 26.159 -2.103 0.524 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.279 -2.849 -1.672 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.987 -2.754 -0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.146 -1.476 -1.679 1.00 0.00 H new ATOM 281 N ALA A 17 26.180 0.505 -1.490 1.00 0.00 N ATOM 282 CA ALA A 17 27.030 1.334 -2.323 1.00 0.00 C ATOM 283 C ALA A 17 28.033 2.130 -1.496 1.00 0.00 C ATOM 284 O ALA A 17 29.199 2.245 -1.868 1.00 0.00 O ATOM 285 CB ALA A 17 26.171 2.295 -3.151 1.00 0.00 C ATOM 0 H ALA A 17 25.231 0.859 -1.367 1.00 0.00 H new ATOM 0 HA ALA A 17 27.590 0.672 -2.983 1.00 0.00 H new ATOM 0 HB1 ALA A 17 26.816 2.915 -3.774 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.494 1.723 -3.785 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.591 2.932 -2.483 1.00 0.00 H new ATOM 291 N PHE A 18 27.574 2.708 -0.394 1.00 0.00 N ATOM 292 CA PHE A 18 28.450 3.522 0.442 1.00 0.00 C ATOM 293 C PHE A 18 29.103 2.700 1.542 1.00 0.00 C ATOM 294 O PHE A 18 30.297 2.847 1.813 1.00 0.00 O ATOM 295 CB PHE A 18 27.656 4.679 1.061 1.00 0.00 C ATOM 296 CG PHE A 18 26.801 5.357 0.005 1.00 0.00 C ATOM 297 CD1 PHE A 18 27.202 5.364 -1.339 1.00 0.00 C ATOM 298 CD2 PHE A 18 25.606 5.982 0.379 1.00 0.00 C ATOM 299 CE1 PHE A 18 26.409 5.997 -2.304 1.00 0.00 C ATOM 300 CE2 PHE A 18 24.814 6.612 -0.585 1.00 0.00 C ATOM 301 CZ PHE A 18 25.214 6.619 -1.928 1.00 0.00 C ATOM 0 H PHE A 18 26.613 2.631 -0.060 1.00 0.00 H new ATOM 0 HA PHE A 18 29.241 3.917 -0.195 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.023 4.305 1.866 1.00 0.00 H new ATOM 0 HB3 PHE A 18 28.340 5.403 1.504 1.00 0.00 H new ATOM 0 HD1 PHE A 18 28.123 4.881 -1.630 1.00 0.00 H new ATOM 0 HD2 PHE A 18 25.296 5.978 1.413 1.00 0.00 H new ATOM 0 HE1 PHE A 18 26.720 6.005 -3.338 1.00 0.00 H new ATOM 0 HE2 PHE A 18 23.892 7.094 -0.294 1.00 0.00 H new ATOM 0 HZ PHE A 18 24.600 7.104 -2.672 1.00 0.00 H new