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+ -165:sc= 0 (180deg=-0.0681) USER MOD Single : A 10 LYS NZ :NH3+ -151:sc= -0.16 (180deg=-1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -151:sc= -0.2 (180deg=-1.12!) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 3 5.086 1.480 0.426 1.00 0.00 N ATOM 35 CA ALA A 3 5.632 2.723 0.955 1.00 0.00 C ATOM 36 C ALA A 3 6.883 2.426 1.763 1.00 0.00 C ATOM 37 O ALA A 3 7.916 3.068 1.588 1.00 0.00 O ATOM 38 CB ALA A 3 4.597 3.422 1.844 1.00 0.00 C ATOM 0 HA ALA A 3 5.883 3.381 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.018 4.349 2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.706 3.646 1.258 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.330 2.769 2.675 1.00 0.00 H new ATOM 44 N ARG A 4 6.793 1.432 2.635 1.00 0.00 N ATOM 45 CA ARG A 4 7.939 1.048 3.446 1.00 0.00 C ATOM 46 C ARG A 4 8.962 0.324 2.581 1.00 0.00 C ATOM 47 O ARG A 4 10.155 0.624 2.631 1.00 0.00 O ATOM 48 CB ARG A 4 7.499 0.147 4.604 1.00 0.00 C ATOM 49 CG ARG A 4 6.457 0.875 5.466 1.00 0.00 C ATOM 50 CD ARG A 4 6.965 0.981 6.904 1.00 0.00 C ATOM 51 NE ARG A 4 7.980 2.031 7.006 1.00 0.00 N ATOM 52 CZ ARG A 4 9.015 1.928 7.847 1.00 0.00 C ATOM 53 NH1 ARG A 4 9.867 2.912 7.956 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 9.196 0.841 8.548 1.00 0.00 N ATOM 0 H ARG A 4 5.949 0.883 2.798 1.00 0.00 H new ATOM 0 HA ARG A 4 8.392 1.948 3.861 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.078 -0.780 4.215 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.361 -0.125 5.213 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.267 1.870 5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.510 0.336 5.443 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.135 1.201 7.575 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.386 0.026 7.220 1.00 0.00 H new ATOM 0 HE ARG A 4 7.896 2.862 6.421 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.743 3.758 7.400 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.657 2.834 8.597 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.545 0.061 8.457 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.988 0.772 9.187 1.00 0.00 H new ATOM 68 N ASN A 5 8.481 -0.630 1.785 1.00 0.00 N ATOM 69 CA ASN A 5 9.362 -1.390 0.904 1.00 0.00 C ATOM 70 C ASN A 5 10.252 -0.435 0.130 1.00 0.00 C ATOM 71 O ASN A 5 11.462 -0.640 0.023 1.00 0.00 O ATOM 72 CB ASN A 5 8.543 -2.229 -0.081 1.00 0.00 C ATOM 73 CG ASN A 5 8.045 -3.505 0.580 1.00 0.00 C ATOM 74 OD1 ASN A 5 7.029 -3.493 1.278 1.00 0.00 O ATOM 75 ND2 ASN A 5 8.698 -4.613 0.396 1.00 0.00 N ATOM 0 H ASN A 5 7.497 -0.892 1.733 1.00 0.00 H new ATOM 0 HA ASN A 5 9.973 -2.057 1.512 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.696 -1.647 -0.444 1.00 0.00 H new ATOM 0 HB3 ASN A 5 9.154 -2.478 -0.949 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.370 -5.476 0.830 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.538 -4.620 -0.182 1.00 0.00 H new ATOM 82 N LYS A 6 9.643 0.613 -0.413 1.00 0.00 N ATOM 83 CA LYS A 6 10.393 1.599 -1.169 1.00 0.00 C ATOM 84 C LYS A 6 11.307 2.379 -0.232 1.00 0.00 C ATOM 85 O LYS A 6 12.487 2.576 -0.527 1.00 0.00 O ATOM 86 CB LYS A 6 9.436 2.558 -1.898 1.00 0.00 C ATOM 87 CG LYS A 6 10.213 3.472 -2.862 1.00 0.00 C ATOM 88 CD LYS A 6 11.287 2.664 -3.600 1.00 0.00 C ATOM 89 CE LYS A 6 11.620 3.336 -4.932 1.00 0.00 C ATOM 90 NZ LYS A 6 10.560 3.013 -5.923 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.642 0.798 -0.343 1.00 0.00 H new ATOM 0 HA LYS A 6 11.000 1.086 -1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.692 1.986 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.896 3.164 -1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.528 3.923 -3.580 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.677 4.288 -2.308 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.184 2.590 -2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.934 1.647 -3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.694 4.415 -4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.589 2.992 -5.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.897 3.244 -6.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.334 1.999 -5.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.707 3.569 -5.712 1.00 0.00 H new ATOM 104 N ILE A 7 10.758 2.831 0.895 1.00 0.00 N ATOM 105 CA ILE A 7 11.549 3.599 1.848 1.00 0.00 C ATOM 106 C ILE A 7 12.740 2.775 2.336 1.00 0.00 C ATOM 107 O ILE A 7 13.873 3.257 2.330 1.00 0.00 O ATOM 108 CB ILE A 7 10.678 4.018 3.039 1.00 0.00 C ATOM 109 CG1 ILE A 7 9.628 5.037 2.571 1.00 0.00 C ATOM 110 CG2 ILE A 7 11.551 4.643 4.130 1.00 0.00 C ATOM 111 CD1 ILE A 7 10.215 6.453 2.601 1.00 0.00 C ATOM 0 H ILE A 7 9.786 2.681 1.165 1.00 0.00 H new ATOM 0 HA ILE A 7 11.923 4.493 1.350 1.00 0.00 H new ATOM 0 HB ILE A 7 10.177 3.139 3.445 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.299 4.793 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.749 4.986 3.214 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.925 4.938 4.972 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.291 3.916 4.465 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.059 5.521 3.731 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.461 7.166 2.267 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.522 6.698 3.618 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.080 6.502 1.939 1.00 0.00 H new ATOM 123 N LEU A 8 12.494 1.530 2.728 1.00 0.00 N ATOM 124 CA LEU A 8 13.585 0.677 3.184 1.00 0.00 C ATOM 125 C LEU A 8 14.473 0.328 2.000 1.00 0.00 C ATOM 126 O LEU A 8 15.696 0.277 2.121 1.00 0.00 O ATOM 127 CB LEU A 8 13.054 -0.586 3.894 1.00 0.00 C ATOM 128 CG LEU A 8 12.678 -1.685 2.890 1.00 0.00 C ATOM 129 CD1 LEU A 8 13.888 -2.589 2.627 1.00 0.00 C ATOM 130 CD2 LEU A 8 11.544 -2.534 3.478 1.00 0.00 C ATOM 0 H LEU A 8 11.571 1.096 2.740 1.00 0.00 H new ATOM 0 HA LEU A 8 14.179 1.218 3.921 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.812 -0.964 4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.182 -0.327 4.494 1.00 0.00 H new ATOM 0 HG LEU A 8 12.360 -1.224 1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 8 13.613 -3.366 1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 8 14.705 -1.994 2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.207 -3.051 3.561 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.271 -3.317 2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.876 -2.988 4.412 1.00 0.00 H new ATOM 0 HD23 LEU A 8 10.678 -1.901 3.670 1.00 0.00 H new ATOM 142 N GLY A 9 13.850 0.116 0.842 1.00 0.00 N ATOM 143 CA GLY A 9 14.601 -0.197 -0.368 1.00 0.00 C ATOM 144 C GLY A 9 15.620 0.899 -0.636 1.00 0.00 C ATOM 145 O GLY A 9 16.766 0.629 -1.004 1.00 0.00 O ATOM 0 H GLY A 9 12.838 0.155 0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.106 -1.157 -0.256 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.922 -0.291 -1.215 1.00 0.00 H new ATOM 149 N LYS A 10 15.194 2.138 -0.420 1.00 0.00 N ATOM 150 CA LYS A 10 16.074 3.282 -0.612 1.00 0.00 C ATOM 151 C LYS A 10 17.276 3.161 0.321 1.00 0.00 C ATOM 152 O LYS A 10 18.403 3.504 -0.047 1.00 0.00 O ATOM 153 CB LYS A 10 15.318 4.583 -0.318 1.00 0.00 C ATOM 154 CG LYS A 10 16.184 5.795 -0.696 1.00 0.00 C ATOM 155 CD LYS A 10 16.086 6.868 0.395 1.00 0.00 C ATOM 156 CE LYS A 10 14.766 7.634 0.245 1.00 0.00 C ATOM 157 NZ LYS A 10 14.747 8.355 -1.062 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.250 2.374 -0.114 1.00 0.00 H new ATOM 0 HA LYS A 10 16.417 3.300 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.384 4.605 -0.879 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.056 4.629 0.739 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.222 5.486 -0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.855 6.204 -1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.140 6.405 1.380 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.928 7.556 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.925 6.943 0.302 1.00 0.00 H new ATOM 0 HE3 LYS A 10 14.651 8.344 1.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.159 9.209 -0.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.717 8.626 -1.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.352 7.733 -1.796 1.00 0.00 H new ATOM 171 N ILE A 11 17.030 2.668 1.530 1.00 0.00 N ATOM 172 CA ILE A 11 18.097 2.501 2.506 1.00 0.00 C ATOM 173 C ILE A 11 19.109 1.475 2.004 1.00 0.00 C ATOM 174 O ILE A 11 20.313 1.607 2.240 1.00 0.00 O ATOM 175 CB ILE A 11 17.520 2.054 3.854 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.439 3.041 4.309 1.00 0.00 C ATOM 177 CG2 ILE A 11 18.631 1.997 4.902 1.00 0.00 C ATOM 178 CD1 ILE A 11 17.081 4.298 4.898 1.00 0.00 C ATOM 0 H ILE A 11 16.107 2.379 1.855 1.00 0.00 H new ATOM 0 HA ILE A 11 18.600 3.458 2.641 1.00 0.00 H new ATOM 0 HB ILE A 11 17.081 1.063 3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.804 3.310 3.465 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.797 2.570 5.053 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.214 1.679 5.857 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.394 1.287 4.585 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.078 2.985 5.012 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.301 4.990 5.217 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.696 4.025 5.755 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.704 4.777 4.142 1.00 0.00 H new ATOM 190 N LEU A 12 18.623 0.460 1.303 1.00 0.00 N ATOM 191 CA LEU A 12 19.512 -0.568 0.777 1.00 0.00 C ATOM 192 C LEU A 12 20.561 0.059 -0.120 1.00 0.00 C ATOM 193 O LEU A 12 21.735 -0.305 -0.078 1.00 0.00 O ATOM 194 CB LEU A 12 18.729 -1.606 -0.024 1.00 0.00 C ATOM 195 CG LEU A 12 17.590 -2.173 0.832 1.00 0.00 C ATOM 196 CD1 LEU A 12 16.895 -3.314 0.088 1.00 0.00 C ATOM 197 CD2 LEU A 12 18.156 -2.722 2.137 1.00 0.00 C ATOM 0 H LEU A 12 17.635 0.326 1.088 1.00 0.00 H new ATOM 0 HA LEU A 12 19.994 -1.060 1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.325 -1.151 -0.928 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.393 -2.410 -0.341 1.00 0.00 H new ATOM 0 HG LEU A 12 16.876 -1.375 1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.087 -3.711 0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.486 -2.940 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.615 -4.105 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.345 -3.125 2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.873 -3.513 1.918 1.00 0.00 H new ATOM 0 HD23 LEU A 12 18.655 -1.921 2.683 1.00 0.00 H new ATOM 209 N ARG A 13 20.131 1.016 -0.922 1.00 0.00 N ATOM 210 CA ARG A 13 21.042 1.705 -1.817 1.00 0.00 C ATOM 211 C ARG A 13 22.160 2.345 -1.003 1.00 0.00 C ATOM 212 O ARG A 13 23.304 2.430 -1.449 1.00 0.00 O ATOM 213 CB ARG A 13 20.286 2.776 -2.607 1.00 0.00 C ATOM 214 CG ARG A 13 18.830 2.334 -2.843 1.00 0.00 C ATOM 215 CD ARG A 13 18.788 0.993 -3.580 1.00 0.00 C ATOM 216 NE ARG A 13 19.855 0.919 -4.568 1.00 0.00 N ATOM 217 CZ ARG A 13 19.825 0.022 -5.555 1.00 0.00 C ATOM 218 NH1 ARG A 13 20.769 0.007 -6.453 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 18.856 -0.851 -5.612 1.00 0.00 N ATOM 0 H ARG A 13 19.163 1.332 -0.972 1.00 0.00 H new ATOM 0 HA ARG A 13 21.472 0.991 -2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.303 3.720 -2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.780 2.950 -3.563 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.311 2.247 -1.888 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.304 3.091 -3.424 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.889 0.176 -2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.822 0.871 -4.070 1.00 0.00 H new ATOM 0 HE ARG A 13 20.641 1.566 -4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.532 0.682 -6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 13 20.745 -0.679 -7.207 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.123 -0.847 -4.902 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.832 -1.537 -6.366 1.00 0.00 H new ATOM 233 N LYS A 14 21.825 2.770 0.213 1.00 0.00 N ATOM 234 CA LYS A 14 22.821 3.366 1.094 1.00 0.00 C ATOM 235 C LYS A 14 23.731 2.261 1.603 1.00 0.00 C ATOM 236 O LYS A 14 24.958 2.383 1.591 1.00 0.00 O ATOM 237 CB LYS A 14 22.170 4.075 2.299 1.00 0.00 C ATOM 238 CG LYS A 14 20.756 4.584 1.958 1.00 0.00 C ATOM 239 CD LYS A 14 20.827 6.001 1.377 1.00 0.00 C ATOM 240 CE LYS A 14 21.046 5.929 -0.137 1.00 0.00 C ATOM 241 NZ LYS A 14 21.594 7.222 -0.616 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.885 2.713 0.605 1.00 0.00 H new ATOM 0 HA LYS A 14 23.380 4.112 0.529 1.00 0.00 H new ATOM 0 HB2 LYS A 14 22.116 3.386 3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 14 22.794 4.913 2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.283 3.913 1.241 1.00 0.00 H new ATOM 0 HG3 LYS A 14 20.135 4.582 2.854 1.00 0.00 H new ATOM 0 HD2 LYS A 14 19.905 6.540 1.595 1.00 0.00 H new ATOM 0 HD3 LYS A 14 21.640 6.556 1.846 1.00 0.00 H new ATOM 0 HE2 LYS A 14 21.733 5.118 -0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 14 20.105 5.710 -0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 21.744 7.176 -1.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 20.923 7.986 -0.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 22.500 7.412 -0.142 1.00 0.00 H new ATOM 255 N ILE A 15 23.111 1.167 2.031 1.00 0.00 N ATOM 256 CA ILE A 15 23.860 0.025 2.529 1.00 0.00 C ATOM 257 C ILE A 15 24.718 -0.549 1.410 1.00 0.00 C ATOM 258 O ILE A 15 25.879 -0.896 1.623 1.00 0.00 O ATOM 259 CB ILE A 15 22.903 -1.053 3.058 1.00 0.00 C ATOM 260 CG1 ILE A 15 21.997 -0.449 4.139 1.00 0.00 C ATOM 261 CG2 ILE A 15 23.706 -2.214 3.660 1.00 0.00 C ATOM 262 CD1 ILE A 15 22.763 -0.350 5.463 1.00 0.00 C ATOM 0 H ILE A 15 22.098 1.049 2.042 1.00 0.00 H new ATOM 0 HA ILE A 15 24.502 0.353 3.347 1.00 0.00 H new ATOM 0 HB ILE A 15 22.294 -1.425 2.234 1.00 0.00 H new ATOM 0 HG12 ILE A 15 21.657 0.539 3.830 1.00 0.00 H new ATOM 0 HG13 ILE A 15 21.108 -1.066 4.268 1.00 0.00 H new ATOM 0 HG21 ILE A 15 23.021 -2.975 4.033 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.348 -2.648 2.894 1.00 0.00 H new ATOM 0 HG23 ILE A 15 24.320 -1.844 4.481 1.00 0.00 H new ATOM 0 HD11 ILE A 15 22.115 0.080 6.227 1.00 0.00 H new ATOM 0 HD12 ILE A 15 23.081 -1.345 5.775 1.00 0.00 H new ATOM 0 HD13 ILE A 15 23.638 0.286 5.330 1.00 0.00 H new ATOM 274 N ALA A 16 24.146 -0.630 0.216 1.00 0.00 N ATOM 275 CA ALA A 16 24.874 -1.152 -0.931 1.00 0.00 C ATOM 276 C ALA A 16 26.136 -0.334 -1.147 1.00 0.00 C ATOM 277 O ALA A 16 27.189 -0.872 -1.497 1.00 0.00 O ATOM 278 CB ALA A 16 23.998 -1.081 -2.182 1.00 0.00 C ATOM 0 H ALA A 16 23.187 -0.343 0.018 1.00 0.00 H new ATOM 0 HA ALA A 16 25.141 -2.192 -0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.550 -1.474 -3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.097 -1.674 -2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 16 23.722 -0.044 -2.374 1.00 0.00 H new ATOM 284 N ALA A 17 26.025 0.970 -0.933 1.00 0.00 N ATOM 285 CA ALA A 17 27.168 1.857 -1.099 1.00 0.00 C ATOM 286 C ALA A 17 28.099 1.746 0.104 1.00 0.00 C ATOM 287 O ALA A 17 29.319 1.641 -0.046 1.00 0.00 O ATOM 288 CB ALA A 17 26.689 3.305 -1.241 1.00 0.00 C ATOM 0 H ALA A 17 25.163 1.434 -0.647 1.00 0.00 H new ATOM 0 HA ALA A 17 27.709 1.564 -1.999 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.550 3.962 -1.365 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.039 3.390 -2.112 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.137 3.595 -0.347 1.00 0.00 H new ATOM 294 N PHE A 18 27.519 1.758 1.301 1.00 0.00 N ATOM 295 CA PHE A 18 28.308 1.663 2.526 1.00 0.00 C ATOM 296 C PHE A 18 28.934 0.282 2.657 1.00 0.00 C ATOM 297 O PHE A 18 30.121 0.158 2.943 1.00 0.00 O ATOM 298 CB PHE A 18 27.423 1.943 3.750 1.00 0.00 C ATOM 299 CG PHE A 18 28.107 1.436 5.003 1.00 0.00 C ATOM 300 CD1 PHE A 18 27.442 0.546 5.853 1.00 0.00 C ATOM 301 CD2 PHE A 18 29.403 1.857 5.308 1.00 0.00 C ATOM 302 CE1 PHE A 18 28.075 0.077 7.012 1.00 0.00 C ATOM 303 CE2 PHE A 18 30.035 1.386 6.462 1.00 0.00 C ATOM 304 CZ PHE A 18 29.370 0.498 7.316 1.00 0.00 C ATOM 0 H PHE A 18 26.512 1.832 1.449 1.00 0.00 H new ATOM 0 HA PHE A 18 29.103 2.407 2.476 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.233 3.013 3.836 1.00 0.00 H new ATOM 0 HB3 PHE A 18 26.455 1.456 3.630 1.00 0.00 H new ATOM 0 HD1 PHE A 18 26.440 0.220 5.616 1.00 0.00 H new ATOM 0 HD2 PHE A 18 29.916 2.546 4.653 1.00 0.00 H new ATOM 0 HE1 PHE A 18 27.561 -0.609 7.669 1.00 0.00 H new ATOM 0 HE2 PHE A 18 31.039 1.708 6.696 1.00 0.00 H new ATOM 0 HZ PHE A 18 29.859 0.139 8.210 1.00 0.00 H new ATOM 314 N LYS A 19 28.136 -0.755 2.452 1.00 0.00 N ATOM 315 CA LYS A 19 28.644 -2.118 2.555 1.00 0.00 C ATOM 316 C LYS A 19 29.177 -2.576 1.206 1.00 0.00 C ATOM 317 O LYS A 19 29.759 -3.655 1.099 1.00 0.00 O ATOM 318 CB LYS A 19 27.533 -3.069 3.022 1.00 0.00 C ATOM 319 CG LYS A 19 27.955 -3.775 4.313 1.00 0.00 C ATOM 320 CD LYS A 19 28.013 -2.765 5.460 1.00 0.00 C ATOM 321 CE LYS A 19 27.988 -3.513 6.793 1.00 0.00 C ATOM 322 NZ LYS A 19 26.714 -4.279 6.925 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.146 -0.683 2.216 1.00 0.00 H new ATOM 0 HA LYS A 19 29.452 -2.134 3.286 1.00 0.00 H new ATOM 0 HB2 LYS A 19 26.611 -2.511 3.188 1.00 0.00 H new ATOM 0 HB3 LYS A 19 27.324 -3.806 2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.248 -4.570 4.551 1.00 0.00 H new ATOM 0 HG3 LYS A 19 28.930 -4.244 4.180 1.00 0.00 H new ATOM 0 HD2 LYS A 19 28.919 -2.163 5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 19 27.168 -2.079 5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 19 28.838 -4.192 6.854 1.00 0.00 H new ATOM 0 HE3 LYS A 19 28.084 -2.807 7.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.465 -4.368 7.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 25.954 -3.778 6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 26.834 -5.227 6.514 1.00 0.00 H new