USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=2 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+ 151:sc= -0.0082 (180deg=-0.418) USER MOD Single : A 5 ASN : amide:sc= -7.62! C(o=-7.6!,f=-12!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 142:sc= -0.332 (180deg=-1.47!) USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 4.595 1.950 -2.056 1.00 0.00 N ATOM 18 CA LYS A 2 5.905 1.682 -1.468 1.00 0.00 C ATOM 19 C LYS A 2 5.803 1.697 0.056 1.00 0.00 C ATOM 20 O LYS A 2 5.429 2.712 0.641 1.00 0.00 O ATOM 21 CB LYS A 2 6.929 2.734 -1.925 1.00 0.00 C ATOM 22 CG LYS A 2 6.702 3.091 -3.403 1.00 0.00 C ATOM 23 CD LYS A 2 5.840 4.357 -3.503 1.00 0.00 C ATOM 24 CE LYS A 2 6.528 5.379 -4.415 1.00 0.00 C ATOM 25 NZ LYS A 2 6.723 4.789 -5.769 1.00 0.00 N1+ ATOM 0 HA LYS A 2 6.238 0.699 -1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.840 3.629 -1.310 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.940 2.351 -1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.659 3.251 -3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.211 2.264 -3.916 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.855 4.108 -3.898 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.687 4.784 -2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.924 6.284 -4.485 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.490 5.670 -3.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.712 5.546 -6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.637 4.294 -5.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.956 4.115 -5.968 1.00 0.00 H new ATOM 39 N ILE A 3 6.130 0.578 0.698 1.00 0.00 N ATOM 40 CA ILE A 3 6.060 0.510 2.149 1.00 0.00 C ATOM 41 C ILE A 3 7.457 0.626 2.752 1.00 0.00 C ATOM 42 O ILE A 3 8.415 0.945 2.051 1.00 0.00 O ATOM 43 CB ILE A 3 5.371 -0.784 2.612 1.00 0.00 C ATOM 44 CG1 ILE A 3 5.988 -2.008 1.917 1.00 0.00 C ATOM 45 CG2 ILE A 3 3.874 -0.701 2.294 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.440 -2.159 0.492 1.00 0.00 C ATOM 0 H ILE A 3 6.441 -0.280 0.242 1.00 0.00 H new ATOM 0 HA ILE A 3 5.459 1.349 2.501 1.00 0.00 H new ATOM 0 HB ILE A 3 5.513 -0.895 3.687 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.073 -1.906 1.885 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.769 -2.907 2.493 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.381 -1.617 2.621 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.438 0.151 2.815 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.736 -0.578 1.220 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.891 -3.032 0.019 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.358 -2.285 0.530 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.681 -1.268 -0.087 1.00 0.00 H new ATOM 58 N LEU A 4 7.555 0.384 4.054 1.00 0.00 N ATOM 59 CA LEU A 4 8.827 0.502 4.774 1.00 0.00 C ATOM 60 C LEU A 4 9.955 -0.297 4.124 1.00 0.00 C ATOM 61 O LEU A 4 11.061 0.219 3.961 1.00 0.00 O ATOM 62 CB LEU A 4 8.656 -0.014 6.205 1.00 0.00 C ATOM 63 CG LEU A 4 7.392 -0.881 6.312 1.00 0.00 C ATOM 64 CD1 LEU A 4 7.552 -1.864 7.473 1.00 0.00 C ATOM 65 CD2 LEU A 4 6.172 0.018 6.564 1.00 0.00 C ATOM 0 H LEU A 4 6.768 0.103 4.639 1.00 0.00 H new ATOM 0 HA LEU A 4 9.097 1.558 4.753 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.530 -0.596 6.496 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.588 0.826 6.896 1.00 0.00 H new ATOM 0 HG LEU A 4 7.247 -1.433 5.383 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.657 -2.481 7.553 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.418 -2.501 7.293 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.695 -1.311 8.401 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.276 -0.598 6.640 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.313 0.570 7.493 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.061 0.720 5.738 1.00 0.00 H new ATOM 77 N ASN A 5 9.691 -1.545 3.749 1.00 0.00 N ATOM 78 CA ASN A 5 10.743 -2.355 3.129 1.00 0.00 C ATOM 79 C ASN A 5 11.246 -1.661 1.870 1.00 0.00 C ATOM 80 O ASN A 5 12.450 -1.586 1.638 1.00 0.00 O ATOM 81 CB ASN A 5 10.247 -3.765 2.786 1.00 0.00 C ATOM 82 CG ASN A 5 8.820 -3.714 2.273 1.00 0.00 C ATOM 83 OD1 ASN A 5 8.595 -3.379 1.118 1.00 0.00 O ATOM 84 ND2 ASN A 5 7.841 -4.018 3.067 1.00 0.00 N ATOM 0 H ASN A 5 8.789 -2.009 3.857 1.00 0.00 H new ATOM 0 HA ASN A 5 11.557 -2.457 3.847 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.895 -4.212 2.032 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.300 -4.401 3.670 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.879 -3.978 2.729 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.033 -4.297 4.029 1.00 0.00 H new ATOM 91 N LYS A 6 10.327 -1.136 1.072 1.00 0.00 N ATOM 92 CA LYS A 6 10.704 -0.432 -0.149 1.00 0.00 C ATOM 93 C LYS A 6 11.599 0.756 0.187 1.00 0.00 C ATOM 94 O LYS A 6 12.656 0.942 -0.422 1.00 0.00 O ATOM 95 CB LYS A 6 9.452 0.047 -0.882 1.00 0.00 C ATOM 96 CG LYS A 6 8.373 -1.047 -0.841 1.00 0.00 C ATOM 97 CD LYS A 6 8.924 -2.358 -1.408 1.00 0.00 C ATOM 98 CE LYS A 6 8.860 -2.341 -2.938 1.00 0.00 C ATOM 99 NZ LYS A 6 7.554 -2.887 -3.391 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.323 -1.182 1.244 1.00 0.00 H new ATOM 0 HA LYS A 6 11.254 -1.115 -0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.075 0.959 -0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.696 0.291 -1.916 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.038 -1.199 0.185 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.503 -0.731 -1.417 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.954 -2.499 -1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.349 -3.200 -1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.986 -1.323 -3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.676 -2.933 -3.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.514 -2.874 -4.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.450 -3.865 -3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.782 -2.305 -3.008 1.00 0.00 H new ATOM 113 N ILE A 7 11.188 1.554 1.171 1.00 0.00 N ATOM 114 CA ILE A 7 12.004 2.692 1.570 1.00 0.00 C ATOM 115 C ILE A 7 13.331 2.163 2.085 1.00 0.00 C ATOM 116 O ILE A 7 14.395 2.715 1.814 1.00 0.00 O ATOM 117 CB ILE A 7 11.327 3.513 2.676 1.00 0.00 C ATOM 118 CG1 ILE A 7 9.799 3.486 2.534 1.00 0.00 C ATOM 119 CG2 ILE A 7 11.799 4.968 2.605 1.00 0.00 C ATOM 120 CD1 ILE A 7 9.400 3.715 1.072 1.00 0.00 C ATOM 0 H ILE A 7 10.319 1.437 1.692 1.00 0.00 H new ATOM 0 HA ILE A 7 12.144 3.345 0.708 1.00 0.00 H new ATOM 0 HB ILE A 7 11.601 3.070 3.633 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.411 2.527 2.879 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.354 4.255 3.165 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.315 5.546 3.392 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.880 5.007 2.738 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.538 5.388 1.634 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.314 3.694 0.984 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.772 4.685 0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.830 2.930 0.450 1.00 0.00 H new ATOM 132 N LEU A 8 13.252 1.062 2.810 1.00 0.00 N ATOM 133 CA LEU A 8 14.449 0.433 3.338 1.00 0.00 C ATOM 134 C LEU A 8 15.285 -0.043 2.165 1.00 0.00 C ATOM 135 O LEU A 8 16.498 0.171 2.112 1.00 0.00 O ATOM 136 CB LEU A 8 14.083 -0.754 4.244 1.00 0.00 C ATOM 137 CG LEU A 8 14.305 -0.391 5.714 1.00 0.00 C ATOM 138 CD1 LEU A 8 15.782 -0.082 5.949 1.00 0.00 C ATOM 139 CD2 LEU A 8 13.451 0.829 6.064 1.00 0.00 C ATOM 0 H LEU A 8 12.380 0.588 3.045 1.00 0.00 H new ATOM 0 HA LEU A 8 15.010 1.149 3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.041 -1.033 4.085 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.689 -1.621 3.981 1.00 0.00 H new ATOM 0 HG LEU A 8 14.015 -1.228 6.349 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.938 0.176 6.996 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.381 -0.957 5.698 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.083 0.756 5.320 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.605 1.093 7.110 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.740 1.669 5.432 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.399 0.596 5.899 1.00 0.00 H new ATOM 151 N GLY A 9 14.612 -0.668 1.210 1.00 0.00 N ATOM 152 CA GLY A 9 15.276 -1.153 0.014 1.00 0.00 C ATOM 153 C GLY A 9 16.001 -0.001 -0.659 1.00 0.00 C ATOM 154 O GLY A 9 17.069 -0.180 -1.252 1.00 0.00 O ATOM 0 H GLY A 9 13.609 -0.850 1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.983 -1.942 0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.547 -1.588 -0.670 1.00 0.00 H new ATOM 158 N LYS A 10 15.426 1.196 -0.542 1.00 0.00 N ATOM 159 CA LYS A 10 16.049 2.375 -1.119 1.00 0.00 C ATOM 160 C LYS A 10 17.385 2.600 -0.434 1.00 0.00 C ATOM 161 O LYS A 10 18.385 2.891 -1.081 1.00 0.00 O ATOM 162 CB LYS A 10 15.156 3.611 -0.936 1.00 0.00 C ATOM 163 CG LYS A 10 14.396 3.911 -2.233 1.00 0.00 C ATOM 164 CD LYS A 10 14.960 5.177 -2.886 1.00 0.00 C ATOM 165 CE LYS A 10 13.811 6.043 -3.414 1.00 0.00 C ATOM 166 NZ LYS A 10 12.897 6.399 -2.289 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.544 1.368 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 10 16.193 2.219 -2.188 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.450 3.442 -0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.765 4.470 -0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.482 3.068 -2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.335 4.042 -2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.549 5.740 -2.162 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.631 4.909 -3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.206 6.948 -3.876 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.262 5.505 -4.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.563 7.377 -2.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.082 5.753 -2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.408 6.316 -1.387 1.00 0.00 H new ATOM 180 N ILE A 11 17.393 2.444 0.888 1.00 0.00 N ATOM 181 CA ILE A 11 18.617 2.620 1.654 1.00 0.00 C ATOM 182 C ILE A 11 19.598 1.499 1.336 1.00 0.00 C ATOM 183 O ILE A 11 20.790 1.742 1.149 1.00 0.00 O ATOM 184 CB ILE A 11 18.312 2.624 3.156 1.00 0.00 C ATOM 185 CG1 ILE A 11 16.972 3.318 3.420 1.00 0.00 C ATOM 186 CG2 ILE A 11 19.410 3.377 3.912 1.00 0.00 C ATOM 187 CD1 ILE A 11 16.909 4.649 2.662 1.00 0.00 C ATOM 0 H ILE A 11 16.573 2.199 1.443 1.00 0.00 H new ATOM 0 HA ILE A 11 19.061 3.577 1.380 1.00 0.00 H new ATOM 0 HB ILE A 11 18.267 1.591 3.500 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.152 2.673 3.106 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.849 3.493 4.489 1.00 0.00 H new ATOM 0 HG21 ILE A 11 19.185 3.375 4.978 1.00 0.00 H new ATOM 0 HG22 ILE A 11 20.369 2.888 3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.459 4.405 3.554 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.952 5.134 2.857 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.719 5.297 2.997 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.011 4.464 1.593 1.00 0.00 H new ATOM 199 N LEU A 12 19.088 0.270 1.278 1.00 0.00 N ATOM 200 CA LEU A 12 19.926 -0.889 0.989 1.00 0.00 C ATOM 201 C LEU A 12 20.802 -0.626 -0.225 1.00 0.00 C ATOM 202 O LEU A 12 22.006 -0.876 -0.202 1.00 0.00 O ATOM 203 CB LEU A 12 19.044 -2.116 0.720 1.00 0.00 C ATOM 204 CG LEU A 12 18.872 -2.935 2.002 1.00 0.00 C ATOM 205 CD1 LEU A 12 20.232 -3.457 2.451 1.00 0.00 C ATOM 206 CD2 LEU A 12 18.276 -2.052 3.100 1.00 0.00 C ATOM 0 H LEU A 12 18.103 0.053 1.427 1.00 0.00 H new ATOM 0 HA LEU A 12 20.564 -1.076 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.069 -1.798 0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.495 -2.734 -0.057 1.00 0.00 H new ATOM 0 HG LEU A 12 18.202 -3.773 1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 12 20.114 -4.041 3.364 1.00 0.00 H new ATOM 0 HD12 LEU A 12 20.656 -4.087 1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 12 20.900 -2.617 2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.154 -2.637 4.012 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.943 -1.212 3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.305 -1.676 2.778 1.00 0.00 H new ATOM 218 N ARG A 13 20.190 -0.109 -1.279 1.00 0.00 N ATOM 219 CA ARG A 13 20.923 0.190 -2.497 1.00 0.00 C ATOM 220 C ARG A 13 22.108 1.094 -2.183 1.00 0.00 C ATOM 221 O ARG A 13 23.202 0.911 -2.718 1.00 0.00 O ATOM 222 CB ARG A 13 19.998 0.872 -3.503 1.00 0.00 C ATOM 223 CG ARG A 13 18.996 -0.138 -4.061 1.00 0.00 C ATOM 224 CD ARG A 13 19.732 -1.207 -4.868 1.00 0.00 C ATOM 225 NE ARG A 13 20.831 -0.614 -5.624 1.00 0.00 N ATOM 226 CZ ARG A 13 20.628 -0.006 -6.792 1.00 0.00 C ATOM 227 NH1 ARG A 13 21.631 0.499 -7.446 1.00 0.00 N1+ ATOM 228 NH2 ARG A 13 19.421 0.094 -7.275 1.00 0.00 N ATOM 0 H ARG A 13 19.195 0.111 -1.315 1.00 0.00 H new ATOM 0 HA ARG A 13 21.294 -0.740 -2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.468 1.695 -3.023 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.584 1.302 -4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.442 -0.603 -3.245 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.267 0.370 -4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.117 -1.975 -4.198 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.038 -1.698 -5.550 1.00 0.00 H new ATOM 0 HE ARG A 13 21.778 -0.666 -5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.575 0.430 -7.065 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.475 0.964 -8.340 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.631 -0.293 -6.759 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.266 0.560 -8.169 1.00 0.00 H new ATOM 242 N LEU A 14 21.886 2.058 -1.302 1.00 0.00 N ATOM 243 CA LEU A 14 22.942 2.976 -0.907 1.00 0.00 C ATOM 244 C LEU A 14 23.827 2.325 0.148 1.00 0.00 C ATOM 245 O LEU A 14 25.052 2.462 0.120 1.00 0.00 O ATOM 246 CB LEU A 14 22.341 4.276 -0.353 1.00 0.00 C ATOM 247 CG LEU A 14 21.034 4.620 -1.081 1.00 0.00 C ATOM 248 CD1 LEU A 14 20.458 5.921 -0.509 1.00 0.00 C ATOM 249 CD2 LEU A 14 21.312 4.800 -2.575 1.00 0.00 C ATOM 0 H LEU A 14 20.987 2.224 -0.849 1.00 0.00 H new ATOM 0 HA LEU A 14 23.544 3.214 -1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.151 4.169 0.715 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.054 5.092 -0.470 1.00 0.00 H new ATOM 0 HG LEU A 14 20.317 3.811 -0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.530 6.166 -1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.259 5.794 0.555 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.176 6.729 -0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.383 5.044 -3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.029 5.608 -2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.721 3.876 -2.983 1.00 0.00 H new ATOM 261 N ALA A 15 23.199 1.601 1.063 1.00 0.00 N ATOM 262 CA ALA A 15 23.934 0.917 2.122 1.00 0.00 C ATOM 263 C ALA A 15 25.003 0.033 1.507 1.00 0.00 C ATOM 264 O ALA A 15 26.072 -0.171 2.087 1.00 0.00 O ATOM 265 CB ALA A 15 22.984 0.055 2.960 1.00 0.00 C ATOM 0 H ALA A 15 22.188 1.471 1.096 1.00 0.00 H new ATOM 0 HA ALA A 15 24.397 1.664 2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 15 23.547 -0.449 3.746 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.220 0.688 3.410 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.508 -0.689 2.321 1.00 0.00 H new ATOM 271 N ALA A 16 24.706 -0.472 0.320 1.00 0.00 N ATOM 272 CA ALA A 16 25.639 -1.318 -0.401 1.00 0.00 C ATOM 273 C ALA A 16 26.763 -0.458 -0.945 1.00 0.00 C ATOM 274 O ALA A 16 27.922 -0.874 -0.988 1.00 0.00 O ATOM 275 CB ALA A 16 24.928 -2.036 -1.552 1.00 0.00 C ATOM 0 H ALA A 16 23.823 -0.309 -0.164 1.00 0.00 H new ATOM 0 HA ALA A 16 26.043 -2.070 0.276 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.641 -2.667 -2.083 1.00 0.00 H new ATOM 0 HB2 ALA A 16 24.123 -2.654 -1.154 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.513 -1.299 -2.240 1.00 0.00 H new ATOM 281 N ALA A 17 26.410 0.756 -1.348 1.00 0.00 N ATOM 282 CA ALA A 17 27.389 1.687 -1.880 1.00 0.00 C ATOM 283 C ALA A 17 28.227 2.260 -0.745 1.00 0.00 C ATOM 284 O ALA A 17 29.457 2.297 -0.822 1.00 0.00 O ATOM 285 CB ALA A 17 26.686 2.828 -2.620 1.00 0.00 C ATOM 0 H ALA A 17 25.456 1.115 -1.316 1.00 0.00 H new ATOM 0 HA ALA A 17 28.036 1.154 -2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.431 3.519 -3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.098 2.421 -3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.028 3.358 -1.931 1.00 0.00 H new ATOM 291 N PHE A 18 27.555 2.699 0.311 1.00 0.00 N ATOM 292 CA PHE A 18 28.251 3.263 1.459 1.00 0.00 C ATOM 293 C PHE A 18 28.749 2.146 2.370 1.00 0.00 C ATOM 294 O PHE A 18 29.315 2.407 3.434 1.00 0.00 O ATOM 295 CB PHE A 18 27.321 4.192 2.246 1.00 0.00 C ATOM 296 CG PHE A 18 26.599 5.132 1.306 1.00 0.00 C ATOM 297 CD1 PHE A 18 25.261 5.461 1.547 1.00 0.00 C ATOM 298 CD2 PHE A 18 27.267 5.685 0.205 1.00 0.00 C ATOM 299 CE1 PHE A 18 24.590 6.339 0.682 1.00 0.00 C ATOM 300 CE2 PHE A 18 26.595 6.560 -0.655 1.00 0.00 C ATOM 301 CZ PHE A 18 25.258 6.888 -0.418 1.00 0.00 C ATOM 0 H PHE A 18 26.539 2.676 0.396 1.00 0.00 H new ATOM 0 HA PHE A 18 29.102 3.839 1.097 1.00 0.00 H new ATOM 0 HB2 PHE A 18 26.597 3.602 2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 18 27.898 4.765 2.972 1.00 0.00 H new ATOM 0 HD1 PHE A 18 24.745 5.040 2.397 1.00 0.00 H new ATOM 0 HD2 PHE A 18 28.301 5.435 0.020 1.00 0.00 H new ATOM 0 HE1 PHE A 18 23.556 6.591 0.866 1.00 0.00 H new ATOM 0 HE2 PHE A 18 27.111 6.983 -1.504 1.00 0.00 H new ATOM 0 HZ PHE A 18 24.741 7.564 -1.083 1.00 0.00 H new