USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 135 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 7 GLN : amide:sc= 0 X(o=0,f=0.006) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N ASP A 3 9.173 -0.680 6.085 1.00 0.00 N ATOM 36 CA ASP A 3 8.818 0.425 6.973 1.00 0.00 C ATOM 37 C ASP A 3 8.487 1.668 6.179 1.00 0.00 C ATOM 38 O ASP A 3 7.576 2.437 6.498 1.00 0.00 O ATOM 39 CB ASP A 3 9.952 0.676 7.999 1.00 0.00 C ATOM 40 CG ASP A 3 9.524 0.931 9.452 1.00 0.00 C ATOM 41 OD1 ASP A 3 8.907 -0.149 10.020 1.00 0.00 O ATOM 42 OD2 ASP A 3 9.736 1.984 10.034 1.00 0.00 O ATOM 0 HA ASP A 3 7.922 0.154 7.531 1.00 0.00 H new ATOM 0 HB2 ASP A 3 10.619 -0.186 7.987 1.00 0.00 H new ATOM 0 HB3 ASP A 3 10.534 1.533 7.660 1.00 0.00 H new ATOM 47 N GLU A 4 9.239 1.880 5.113 1.00 0.00 N ATOM 48 CA GLU A 4 8.972 2.962 4.171 1.00 0.00 C ATOM 49 C GLU A 4 8.152 2.470 3.002 1.00 0.00 C ATOM 50 O GLU A 4 7.325 3.192 2.435 1.00 0.00 O ATOM 51 CB GLU A 4 10.330 3.551 3.697 1.00 0.00 C ATOM 52 CG GLU A 4 11.448 3.739 4.776 1.00 0.00 C ATOM 53 CD GLU A 4 12.584 4.722 4.481 1.00 0.00 C ATOM 54 OE1 GLU A 4 12.436 5.723 3.793 1.00 0.00 O ATOM 55 OE2 GLU A 4 13.770 4.378 5.055 1.00 0.00 O ATOM 0 H GLU A 4 10.051 1.311 4.873 1.00 0.00 H new ATOM 0 HA GLU A 4 8.390 3.742 4.662 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.723 2.903 2.914 1.00 0.00 H new ATOM 0 HB3 GLU A 4 10.136 4.521 3.240 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.967 4.055 5.702 1.00 0.00 H new ATOM 0 HG3 GLU A 4 11.894 2.763 4.966 1.00 0.00 H new ATOM 62 N LEU A 5 8.365 1.223 2.625 1.00 0.00 N ATOM 63 CA LEU A 5 7.725 0.651 1.442 1.00 0.00 C ATOM 64 C LEU A 5 6.516 -0.181 1.799 1.00 0.00 C ATOM 65 O LEU A 5 5.651 -0.458 0.955 1.00 0.00 O ATOM 66 CB LEU A 5 8.749 -0.192 0.628 1.00 0.00 C ATOM 67 CG LEU A 5 9.945 0.550 -0.029 1.00 0.00 C ATOM 68 CD1 LEU A 5 11.215 -0.308 0.070 1.00 0.00 C ATOM 69 CD2 LEU A 5 9.686 0.916 -1.500 1.00 0.00 C ATOM 0 H LEU A 5 8.980 0.578 3.121 1.00 0.00 H new ATOM 0 HA LEU A 5 7.376 1.479 0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.154 -0.957 1.291 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.203 -0.710 -0.161 1.00 0.00 H new ATOM 0 HG LEU A 5 10.075 1.483 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.048 0.220 -0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.444 -0.499 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.055 -1.255 -0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.556 1.432 -1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.503 0.008 -2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.815 1.568 -1.565 1.00 0.00 H new ATOM 81 N ARG A 6 6.436 -0.620 3.040 1.00 0.00 N ATOM 82 CA ARG A 6 5.260 -1.333 3.533 1.00 0.00 C ATOM 83 C ARG A 6 4.053 -0.426 3.568 1.00 0.00 C ATOM 84 O ARG A 6 2.929 -0.817 3.236 1.00 0.00 O ATOM 85 CB ARG A 6 5.574 -1.919 4.938 1.00 0.00 C ATOM 86 CG ARG A 6 4.638 -3.072 5.388 1.00 0.00 C ATOM 87 CD ARG A 6 5.294 -3.993 6.424 1.00 0.00 C ATOM 88 NE ARG A 6 5.963 -5.106 5.703 1.00 0.00 N ATOM 89 CZ ARG A 6 5.351 -6.155 5.170 1.00 0.00 C ATOM 90 NH1 ARG A 6 4.067 -6.353 5.207 1.00 0.00 N ATOM 91 NH2 ARG A 6 6.083 -7.031 4.578 1.00 0.00 N ATOM 0 H ARG A 6 7.173 -0.497 3.734 1.00 0.00 H new ATOM 0 HA ARG A 6 5.021 -2.152 2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.602 -2.282 4.943 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.516 -1.116 5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.725 -2.651 5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.347 -3.660 4.517 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.018 -3.438 7.021 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.545 -4.383 7.113 1.00 0.00 H new ATOM 0 HE ARG A 6 6.978 -5.060 5.610 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.460 -5.676 5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.667 -7.185 4.774 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.094 -6.904 4.532 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.653 -7.853 4.155 1.00 0.00 H new ATOM 105 N GLN A 7 4.268 0.805 3.992 1.00 0.00 N ATOM 106 CA GLN A 7 3.216 1.818 4.004 1.00 0.00 C ATOM 107 C GLN A 7 2.808 2.192 2.599 1.00 0.00 C ATOM 108 O GLN A 7 1.632 2.428 2.300 1.00 0.00 O ATOM 109 CB GLN A 7 3.722 3.054 4.779 1.00 0.00 C ATOM 110 CG GLN A 7 3.832 2.908 6.333 1.00 0.00 C ATOM 111 CD GLN A 7 4.048 4.164 7.188 1.00 0.00 C ATOM 112 OE1 GLN A 7 5.171 4.561 7.453 1.00 0.00 O ATOM 113 NE2 GLN A 7 3.017 4.814 7.665 1.00 0.00 N ATOM 0 H GLN A 7 5.169 1.135 4.337 1.00 0.00 H new ATOM 0 HA GLN A 7 2.333 1.415 4.500 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.705 3.321 4.391 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.056 3.889 4.561 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.919 2.425 6.683 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.654 2.224 6.541 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.071 4.496 7.453 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.159 5.639 8.248 1.00 0.00 H new ATOM 122 N ARG A 8 3.779 2.246 1.708 1.00 0.00 N ATOM 123 CA ARG A 8 3.522 2.548 0.301 1.00 0.00 C ATOM 124 C ARG A 8 2.747 1.445 -0.380 1.00 0.00 C ATOM 125 O ARG A 8 2.095 1.655 -1.413 1.00 0.00 O ATOM 126 CB ARG A 8 4.882 2.803 -0.409 1.00 0.00 C ATOM 127 CG ARG A 8 5.491 4.209 -0.159 1.00 0.00 C ATOM 128 CD ARG A 8 6.424 4.661 -1.290 1.00 0.00 C ATOM 129 NE ARG A 8 6.885 6.041 -0.991 1.00 0.00 N ATOM 130 CZ ARG A 8 6.193 7.150 -1.216 1.00 0.00 C ATOM 131 NH1 ARG A 8 5.004 7.178 -1.741 1.00 0.00 N ATOM 132 NH2 ARG A 8 6.740 8.267 -0.892 1.00 0.00 N ATOM 0 H ARG A 8 4.762 2.084 1.929 1.00 0.00 H new ATOM 0 HA ARG A 8 2.901 3.442 0.237 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.596 2.049 -0.078 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.748 2.666 -1.482 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.685 4.934 -0.047 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.044 4.199 0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.276 3.986 -1.372 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.902 4.634 -2.247 1.00 0.00 H new ATOM 0 HE ARG A 8 7.812 6.145 -0.578 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.544 6.308 -2.009 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.531 8.070 -1.885 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.672 8.277 -0.479 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.242 9.143 -1.048 1.00 0.00 H new ATOM 146 N LEU A 9 2.810 0.246 0.167 1.00 0.00 N ATOM 147 CA LEU A 9 2.078 -0.896 -0.376 1.00 0.00 C ATOM 148 C LEU A 9 0.617 -0.833 -0.001 1.00 0.00 C ATOM 149 O LEU A 9 -0.275 -1.178 -0.782 1.00 0.00 O ATOM 150 CB LEU A 9 2.717 -2.230 0.107 1.00 0.00 C ATOM 151 CG LEU A 9 1.780 -3.319 0.695 1.00 0.00 C ATOM 152 CD1 LEU A 9 1.073 -4.075 -0.438 1.00 0.00 C ATOM 153 CD2 LEU A 9 2.524 -4.318 1.597 1.00 0.00 C ATOM 0 H LEU A 9 3.365 0.031 0.995 1.00 0.00 H new ATOM 0 HA LEU A 9 2.144 -0.856 -1.463 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.250 -2.669 -0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.463 -1.988 0.864 1.00 0.00 H new ATOM 0 HG LEU A 9 1.047 -2.804 1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.418 -4.836 -0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.481 -3.375 -1.028 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.817 -4.551 -1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.820 -5.057 1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.300 -4.821 1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.981 -3.785 2.431 1.00 0.00 H new ATOM 165 N ALA A 10 0.353 -0.404 1.221 1.00 0.00 N ATOM 166 CA ALA A 10 -1.015 -0.190 1.685 1.00 0.00 C ATOM 167 C ALA A 10 -1.714 0.869 0.866 1.00 0.00 C ATOM 168 O ALA A 10 -2.935 0.836 0.666 1.00 0.00 O ATOM 169 CB ALA A 10 -0.953 0.164 3.182 1.00 0.00 C ATOM 0 H ALA A 10 1.069 -0.195 1.916 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.608 -1.095 1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.962 0.330 3.559 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.491 -0.657 3.731 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.362 1.069 3.318 1.00 0.00 H new ATOM 175 N ALA A 11 -0.958 1.841 0.391 1.00 0.00 N ATOM 176 CA ALA A 11 -1.523 2.975 -0.336 1.00 0.00 C ATOM 177 C ALA A 11 -2.025 2.555 -1.697 1.00 0.00 C ATOM 178 O ALA A 11 -3.069 3.009 -2.177 1.00 0.00 O ATOM 179 CB ALA A 11 -0.442 4.067 -0.411 1.00 0.00 C ATOM 0 H ALA A 11 0.056 1.872 0.494 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.395 3.372 0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.833 4.930 -0.950 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.157 4.367 0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.432 3.679 -0.934 1.00 0.00 H new ATOM 185 N ARG A 12 -1.276 1.686 -2.350 1.00 0.00 N ATOM 186 CA ARG A 12 -1.674 1.144 -3.647 1.00 0.00 C ATOM 187 C ARG A 12 -2.934 0.320 -3.525 1.00 0.00 C ATOM 188 O ARG A 12 -3.832 0.364 -4.371 1.00 0.00 O ATOM 189 CB ARG A 12 -0.500 0.304 -4.221 1.00 0.00 C ATOM 190 CG ARG A 12 -0.241 0.489 -5.739 1.00 0.00 C ATOM 191 CD ARG A 12 -1.077 -0.465 -6.602 1.00 0.00 C ATOM 192 NE ARG A 12 -0.937 -0.053 -8.022 1.00 0.00 N ATOM 193 CZ ARG A 12 -0.665 -0.864 -9.036 1.00 0.00 C ATOM 194 NH1 ARG A 12 -0.476 -2.145 -8.920 1.00 0.00 N ATOM 195 NH2 ARG A 12 -0.585 -0.342 -10.208 1.00 0.00 N ATOM 0 H ARG A 12 -0.382 1.335 -2.005 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.896 1.962 -4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.410 0.561 -3.679 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.699 -0.750 -4.028 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.466 1.518 -6.019 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.817 0.327 -5.946 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.738 -1.492 -6.470 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.123 -0.433 -6.299 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.060 0.937 -8.236 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.534 -2.588 -8.003 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.270 -2.707 -9.746 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.729 0.660 -10.331 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.378 -0.930 -11.015 1.00 0.00 H new ATOM 209 N LEU A 13 -3.011 -0.462 -2.465 1.00 0.00 N ATOM 210 CA LEU A 13 -4.157 -1.334 -2.217 1.00 0.00 C ATOM 211 C LEU A 13 -5.382 -0.567 -1.779 1.00 0.00 C ATOM 212 O LEU A 13 -6.509 -1.086 -1.803 1.00 0.00 O ATOM 213 CB LEU A 13 -3.786 -2.419 -1.162 1.00 0.00 C ATOM 214 CG LEU A 13 -3.160 -3.746 -1.671 1.00 0.00 C ATOM 215 CD1 LEU A 13 -2.923 -4.763 -0.542 1.00 0.00 C ATOM 216 CD2 LEU A 13 -4.054 -4.371 -2.751 1.00 0.00 C ATOM 0 H LEU A 13 -2.286 -0.515 -1.750 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.407 -1.818 -3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.089 -1.971 -0.453 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.690 -2.668 -0.606 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.186 -3.495 -2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.484 -5.671 -0.956 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.244 -4.336 0.196 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.873 -5.004 -0.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.606 -5.301 -3.101 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.039 -4.578 -2.333 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.153 -3.679 -3.587 1.00 0.00 H new ATOM 228 N GLU A 14 -5.200 0.667 -1.349 1.00 0.00 N ATOM 229 CA GLU A 14 -6.321 1.531 -0.985 1.00 0.00 C ATOM 230 C GLU A 14 -7.217 1.787 -2.174 1.00 0.00 C ATOM 231 O GLU A 14 -8.428 1.548 -2.145 1.00 0.00 O ATOM 232 CB GLU A 14 -5.761 2.861 -0.406 1.00 0.00 C ATOM 233 CG GLU A 14 -6.609 3.577 0.696 1.00 0.00 C ATOM 234 CD GLU A 14 -7.906 2.911 1.162 1.00 0.00 C ATOM 235 OE1 GLU A 14 -7.712 1.890 2.043 1.00 0.00 O ATOM 236 OE2 GLU A 14 -9.012 3.264 0.776 1.00 0.00 O ATOM 0 H GLU A 14 -4.283 1.101 -1.241 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.930 1.037 -0.228 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.773 2.659 0.007 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.625 3.558 -1.233 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.972 3.712 1.570 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.860 4.572 0.328 1.00 0.00 H new ATOM 243 N ALA A 15 -6.628 2.298 -3.238 1.00 0.00 N ATOM 244 CA ALA A 15 -7.369 2.628 -4.452 1.00 0.00 C ATOM 245 C ALA A 15 -7.910 1.381 -5.110 1.00 0.00 C ATOM 246 O ALA A 15 -9.001 1.366 -5.688 1.00 0.00 O ATOM 247 CB ALA A 15 -6.429 3.428 -5.371 1.00 0.00 C ATOM 0 H ALA A 15 -5.629 2.497 -3.291 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.242 3.239 -4.221 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.954 3.690 -6.289 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.111 4.338 -4.862 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.555 2.823 -5.613 1.00 0.00 H new ATOM 253 N LEU A 16 -7.143 0.309 -5.036 1.00 0.00 N ATOM 254 CA LEU A 16 -7.504 -0.951 -5.679 1.00 0.00 C ATOM 255 C LEU A 16 -8.763 -1.528 -5.079 1.00 0.00 C ATOM 256 O LEU A 16 -9.579 -2.164 -5.755 1.00 0.00 O ATOM 257 CB LEU A 16 -6.328 -1.965 -5.585 1.00 0.00 C ATOM 258 CG LEU A 16 -5.254 -1.946 -6.707 1.00 0.00 C ATOM 259 CD1 LEU A 16 -3.928 -2.510 -6.178 1.00 0.00 C ATOM 260 CD2 LEU A 16 -5.687 -2.726 -7.958 1.00 0.00 C ATOM 0 H LEU A 16 -6.256 0.282 -4.533 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.702 -0.751 -6.732 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.820 -1.800 -4.635 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.754 -2.968 -5.548 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.126 -0.905 -7.004 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.182 -2.492 -6.973 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.582 -1.902 -5.342 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.077 -3.537 -5.843 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.898 -2.678 -8.708 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.872 -3.767 -7.692 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.599 -2.287 -8.363 1.00 0.00 H new ATOM 272 N LYS A 17 -8.934 -1.328 -3.786 1.00 0.00 N ATOM 273 CA LYS A 17 -10.046 -1.921 -3.045 1.00 0.00 C ATOM 274 C LYS A 17 -11.141 -0.916 -2.785 1.00 0.00 C ATOM 275 O LYS A 17 -11.839 -0.961 -1.764 1.00 0.00 O ATOM 276 CB LYS A 17 -9.512 -2.514 -1.710 1.00 0.00 C ATOM 277 CG LYS A 17 -10.576 -3.302 -0.908 1.00 0.00 C ATOM 278 CD LYS A 17 -11.725 -3.873 -1.744 1.00 0.00 C ATOM 279 CE LYS A 17 -12.287 -5.120 -1.047 1.00 0.00 C ATOM 280 NZ LYS A 17 -13.758 -5.039 -1.009 1.00 0.00 N ATOM 0 H LYS A 17 -8.313 -0.754 -3.216 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.482 -2.717 -3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.671 -3.173 -1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.130 -1.703 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.083 -4.123 -0.388 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.993 -2.646 -0.145 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.509 -3.125 -1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.371 -4.129 -2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.975 -6.019 -1.579 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.890 -5.194 -0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.140 -5.883 -0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.045 -4.189 -0.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.128 -4.988 -1.980 1.00 0.00 H new