USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 129 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 1 ALA N :NH3+ -119:sc= 0.112 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.107) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.311 X(o=-0.31,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.104 6.134 -6.504 1.00 0.00 N ATOM 2 CA ALA A 1 11.639 6.071 -5.147 1.00 0.00 C ATOM 3 C ALA A 1 10.528 6.057 -4.124 1.00 0.00 C ATOM 4 O ALA A 1 9.335 6.157 -4.445 1.00 0.00 O ATOM 5 CB ALA A 1 12.598 7.261 -4.969 1.00 0.00 C ATOM 0 H1 ALA A 1 11.400 5.289 -7.033 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.065 6.173 -6.466 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.465 6.985 -6.980 1.00 0.00 H new ATOM 0 HA ALA A 1 12.189 5.143 -4.990 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.016 7.244 -3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.405 7.191 -5.699 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.053 8.193 -5.119 1.00 0.00 H new ATOM 13 N LEU A 2 10.904 5.911 -2.868 1.00 0.00 N ATOM 14 CA LEU A 2 9.941 5.771 -1.777 1.00 0.00 C ATOM 15 C LEU A 2 8.934 4.688 -2.095 1.00 0.00 C ATOM 16 O LEU A 2 7.744 4.764 -1.764 1.00 0.00 O ATOM 17 CB LEU A 2 9.256 7.135 -1.482 1.00 0.00 C ATOM 18 CG LEU A 2 10.171 8.371 -1.266 1.00 0.00 C ATOM 19 CD1 LEU A 2 9.927 9.480 -2.302 1.00 0.00 C ATOM 20 CD2 LEU A 2 9.978 8.933 0.149 1.00 0.00 C ATOM 0 H LEU A 2 11.879 5.885 -2.569 1.00 0.00 H new ATOM 0 HA LEU A 2 10.469 5.468 -0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.582 7.357 -2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.639 7.015 -0.591 1.00 0.00 H new ATOM 0 HG LEU A 2 11.198 8.028 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.594 10.318 -2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.121 9.093 -3.302 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.892 9.817 -2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.625 9.799 0.288 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.938 9.231 0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.233 8.168 0.882 1.00 0.00 H new ATOM 32 N ASP A 3 9.419 3.636 -2.732 1.00 0.00 N ATOM 33 CA ASP A 3 8.566 2.552 -3.211 1.00 0.00 C ATOM 34 C ASP A 3 8.191 1.581 -2.116 1.00 0.00 C ATOM 35 O ASP A 3 7.241 0.786 -2.256 1.00 0.00 O ATOM 36 CB ASP A 3 9.255 1.827 -4.401 1.00 0.00 C ATOM 37 CG ASP A 3 8.330 1.144 -5.418 1.00 0.00 C ATOM 38 OD1 ASP A 3 7.147 1.808 -5.590 1.00 0.00 O ATOM 39 OD2 ASP A 3 8.638 0.125 -6.020 1.00 0.00 O ATOM 0 H ASP A 3 10.410 3.506 -2.933 1.00 0.00 H new ATOM 0 HA ASP A 3 7.630 2.992 -3.556 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.869 2.554 -4.933 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.931 1.074 -3.996 1.00 0.00 H new ATOM 44 N LYS A 4 8.920 1.592 -1.018 1.00 0.00 N ATOM 45 CA LYS A 4 8.644 0.704 0.108 1.00 0.00 C ATOM 46 C LYS A 4 7.466 1.202 0.911 1.00 0.00 C ATOM 47 O LYS A 4 6.683 0.428 1.480 1.00 0.00 O ATOM 48 CB LYS A 4 9.919 0.597 0.991 1.00 0.00 C ATOM 49 CG LYS A 4 10.815 -0.616 0.635 1.00 0.00 C ATOM 50 CD LYS A 4 10.500 -1.901 1.406 1.00 0.00 C ATOM 51 CE LYS A 4 11.810 -2.634 1.723 1.00 0.00 C ATOM 52 NZ LYS A 4 12.442 -3.075 0.467 1.00 0.00 N ATOM 0 H LYS A 4 9.718 2.211 -0.875 1.00 0.00 H new ATOM 0 HA LYS A 4 8.383 -0.286 -0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.502 1.512 0.887 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.622 0.525 2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.720 -0.818 -0.432 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.855 -0.346 0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.969 -1.665 2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.845 -2.542 0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.484 -1.976 2.270 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.613 -3.493 2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.223 -3.727 0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.738 -3.561 -0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.811 -2.248 -0.045 1.00 0.00 H new ATOM 66 N LEU A 5 7.317 2.513 0.966 1.00 0.00 N ATOM 67 CA LEU A 5 6.229 3.137 1.713 1.00 0.00 C ATOM 68 C LEU A 5 4.956 3.170 0.901 1.00 0.00 C ATOM 69 O LEU A 5 3.845 2.972 1.415 1.00 0.00 O ATOM 70 CB LEU A 5 6.632 4.568 2.171 1.00 0.00 C ATOM 71 CG LEU A 5 7.289 4.730 3.568 1.00 0.00 C ATOM 72 CD1 LEU A 5 6.504 3.931 4.617 1.00 0.00 C ATOM 73 CD2 LEU A 5 8.765 4.297 3.584 1.00 0.00 C ATOM 0 H LEU A 5 7.938 3.174 0.500 1.00 0.00 H new ATOM 0 HA LEU A 5 6.039 2.533 2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.320 4.974 1.430 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.737 5.190 2.149 1.00 0.00 H new ATOM 0 HG LEU A 5 7.260 5.793 3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.974 4.052 5.593 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.478 4.297 4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.502 2.876 4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.173 4.432 4.586 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.839 3.247 3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.330 4.905 2.877 1.00 0.00 H new ATOM 85 N LYS A 6 5.090 3.441 -0.384 1.00 0.00 N ATOM 86 CA LYS A 6 3.936 3.592 -1.267 1.00 0.00 C ATOM 87 C LYS A 6 3.271 2.262 -1.525 1.00 0.00 C ATOM 88 O LYS A 6 2.039 2.143 -1.587 1.00 0.00 O ATOM 89 CB LYS A 6 4.395 4.258 -2.594 1.00 0.00 C ATOM 90 CG LYS A 6 5.010 5.665 -2.385 1.00 0.00 C ATOM 91 CD LYS A 6 6.011 6.093 -3.463 1.00 0.00 C ATOM 92 CE LYS A 6 5.413 7.237 -4.291 1.00 0.00 C ATOM 93 NZ LYS A 6 5.194 6.779 -5.674 1.00 0.00 N ATOM 0 H LYS A 6 5.991 3.563 -0.847 1.00 0.00 H new ATOM 0 HA LYS A 6 3.196 4.230 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.129 3.616 -3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.542 4.337 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.203 6.397 -2.346 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.508 5.688 -1.416 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.944 6.414 -3.001 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.249 5.248 -4.109 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.471 7.565 -3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.084 8.096 -4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.788 7.554 -6.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.101 6.487 -6.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.538 5.972 -5.673 1.00 0.00 H new ATOM 107 N GLU A 7 4.082 1.234 -1.697 1.00 0.00 N ATOM 108 CA GLU A 7 3.577 -0.130 -1.834 1.00 0.00 C ATOM 109 C GLU A 7 2.909 -0.603 -0.564 1.00 0.00 C ATOM 110 O GLU A 7 2.037 -1.490 -0.581 1.00 0.00 O ATOM 111 CB GLU A 7 4.763 -1.055 -2.226 1.00 0.00 C ATOM 112 CG GLU A 7 5.016 -1.282 -3.753 1.00 0.00 C ATOM 113 CD GLU A 7 3.919 -1.958 -4.580 1.00 0.00 C ATOM 114 OE1 GLU A 7 2.855 -1.149 -4.843 1.00 0.00 O ATOM 115 OE2 GLU A 7 3.994 -3.116 -4.967 1.00 0.00 O ATOM 0 H GLU A 7 5.098 1.313 -1.746 1.00 0.00 H new ATOM 0 HA GLU A 7 2.815 -0.159 -2.613 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.673 -0.642 -1.790 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.601 -2.028 -1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.221 -0.311 -4.204 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.923 -1.878 -3.854 1.00 0.00 H new ATOM 122 N PHE A 8 3.295 -0.035 0.562 1.00 0.00 N ATOM 123 CA PHE A 8 2.781 -0.462 1.862 1.00 0.00 C ATOM 124 C PHE A 8 1.342 -0.044 2.043 1.00 0.00 C ATOM 125 O PHE A 8 0.508 -0.772 2.598 1.00 0.00 O ATOM 126 CB PHE A 8 3.632 0.175 3.004 1.00 0.00 C ATOM 127 CG PHE A 8 3.284 -0.250 4.439 1.00 0.00 C ATOM 128 CD1 PHE A 8 2.145 0.280 5.058 1.00 0.00 C ATOM 129 CD2 PHE A 8 4.120 -1.108 5.156 1.00 0.00 C ATOM 130 CE1 PHE A 8 1.842 -0.053 6.374 1.00 0.00 C ATOM 131 CE2 PHE A 8 3.816 -1.441 6.474 1.00 0.00 C ATOM 132 CZ PHE A 8 2.677 -0.916 7.081 1.00 0.00 C ATOM 0 H PHE A 8 3.968 0.730 0.609 1.00 0.00 H new ATOM 0 HA PHE A 8 2.844 -1.549 1.904 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.680 -0.064 2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.536 1.259 2.937 1.00 0.00 H new ATOM 0 HD1 PHE A 8 1.499 0.950 4.511 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.004 -1.514 4.688 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.962 0.356 6.847 1.00 0.00 H new ATOM 0 HE2 PHE A 8 4.463 -2.106 7.026 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.441 -1.178 8.102 1.00 0.00 H new ATOM 142 N GLY A 9 1.032 1.162 1.598 1.00 0.00 N ATOM 143 CA GLY A 9 -0.330 1.683 1.650 1.00 0.00 C ATOM 144 C GLY A 9 -1.260 0.979 0.691 1.00 0.00 C ATOM 145 O GLY A 9 -2.495 1.083 0.800 1.00 0.00 O ATOM 0 H GLY A 9 1.710 1.807 1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.715 1.581 2.664 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.316 2.748 1.420 1.00 0.00 H new ATOM 149 N ASN A 10 -0.712 0.278 -0.282 1.00 0.00 N ATOM 150 CA ASN A 10 -1.502 -0.543 -1.198 1.00 0.00 C ATOM 151 C ASN A 10 -1.931 -1.849 -0.572 1.00 0.00 C ATOM 152 O ASN A 10 -2.868 -2.518 -1.043 1.00 0.00 O ATOM 153 CB ASN A 10 -0.665 -0.805 -2.486 1.00 0.00 C ATOM 154 CG ASN A 10 -1.383 -1.467 -3.666 1.00 0.00 C ATOM 155 OD1 ASN A 10 -0.791 -2.141 -4.496 1.00 0.00 O ATOM 156 ND2 ASN A 10 -2.673 -1.306 -3.788 1.00 0.00 N ATOM 0 H ASN A 10 0.291 0.257 -0.465 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.415 -0.001 -1.445 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.263 0.149 -2.827 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.186 -1.430 -2.215 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.170 -1.739 -4.566 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.184 -0.747 -3.105 1.00 0.00 H new ATOM 163 N THR A 11 -1.249 -2.263 0.477 1.00 0.00 N ATOM 164 CA THR A 11 -1.639 -3.434 1.258 1.00 0.00 C ATOM 165 C THR A 11 -2.797 -3.101 2.171 1.00 0.00 C ATOM 166 O THR A 11 -3.800 -3.822 2.262 1.00 0.00 O ATOM 167 CB THR A 11 -0.423 -3.957 2.094 1.00 0.00 C ATOM 168 OG1 THR A 11 0.338 -4.897 1.348 1.00 0.00 O ATOM 169 CG2 THR A 11 -0.766 -4.696 3.408 1.00 0.00 C ATOM 0 H THR A 11 -0.406 -1.800 0.818 1.00 0.00 H new ATOM 0 HA THR A 11 -1.956 -4.218 0.570 1.00 0.00 H new ATOM 0 HB THR A 11 0.107 -3.035 2.333 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.093 -5.209 1.889 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.155 -5.011 3.899 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.319 -4.027 4.068 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.376 -5.571 3.185 1.00 0.00 H new ATOM 177 N LEU A 12 -2.658 -2.001 2.889 1.00 0.00 N ATOM 178 CA LEU A 12 -3.722 -1.483 3.746 1.00 0.00 C ATOM 179 C LEU A 12 -5.027 -1.330 2.998 1.00 0.00 C ATOM 180 O LEU A 12 -6.101 -1.729 3.472 1.00 0.00 O ATOM 181 CB LEU A 12 -3.291 -0.125 4.375 1.00 0.00 C ATOM 182 CG LEU A 12 -4.290 0.595 5.319 1.00 0.00 C ATOM 183 CD1 LEU A 12 -3.589 1.465 6.376 1.00 0.00 C ATOM 184 CD2 LEU A 12 -5.262 1.458 4.502 1.00 0.00 C ATOM 0 H LEU A 12 -1.807 -1.438 2.898 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.889 -2.209 4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.369 -0.293 4.932 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.051 0.558 3.560 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.837 -0.183 5.851 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.337 1.944 7.008 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.942 0.840 6.991 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.990 2.229 5.880 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.958 1.958 5.175 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.701 2.204 3.940 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.818 0.825 3.810 1.00 0.00 H new ATOM 196 N GLU A 13 -4.963 -0.728 1.826 1.00 0.00 N ATOM 197 CA GLU A 13 -6.153 -0.491 1.011 1.00 0.00 C ATOM 198 C GLU A 13 -6.772 -1.802 0.584 1.00 0.00 C ATOM 199 O GLU A 13 -7.964 -2.072 0.782 1.00 0.00 O ATOM 200 CB GLU A 13 -5.745 0.367 -0.219 1.00 0.00 C ATOM 201 CG GLU A 13 -5.545 1.901 0.016 1.00 0.00 C ATOM 202 CD GLU A 13 -4.344 2.589 -0.638 1.00 0.00 C ATOM 203 OE1 GLU A 13 -3.916 2.277 -1.741 1.00 0.00 O ATOM 204 OE2 GLU A 13 -3.799 3.580 0.122 1.00 0.00 O ATOM 0 H GLU A 13 -4.096 -0.390 1.409 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.903 0.046 1.592 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.816 -0.038 -0.620 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.507 0.239 -0.988 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.446 2.409 -0.328 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.476 2.066 1.091 1.00 0.00 H new ATOM 211 N ASP A 14 -5.962 -2.642 -0.036 1.00 0.00 N ATOM 212 CA ASP A 14 -6.359 -3.998 -0.398 1.00 0.00 C ATOM 213 C ASP A 14 -7.051 -4.710 0.742 1.00 0.00 C ATOM 214 O ASP A 14 -7.853 -5.639 0.527 1.00 0.00 O ATOM 215 CB ASP A 14 -5.125 -4.791 -0.917 1.00 0.00 C ATOM 216 CG ASP A 14 -5.004 -4.966 -2.437 1.00 0.00 C ATOM 217 OD1 ASP A 14 -5.446 -4.157 -3.240 1.00 0.00 O ATOM 218 OD2 ASP A 14 -4.375 -6.129 -2.788 1.00 0.00 O ATOM 0 H ASP A 14 -5.007 -2.406 -0.305 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.091 -3.937 -1.203 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.225 -4.290 -0.560 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.141 -5.781 -0.461 1.00 0.00 H new ATOM 223 N LYS A 15 -6.772 -4.309 1.967 1.00 0.00 N ATOM 224 CA LYS A 15 -7.384 -4.928 3.141 1.00 0.00 C ATOM 225 C LYS A 15 -8.891 -4.877 3.059 1.00 0.00 C ATOM 226 O LYS A 15 -9.587 -5.900 3.158 1.00 0.00 O ATOM 227 CB LYS A 15 -6.874 -4.224 4.428 1.00 0.00 C ATOM 228 CG LYS A 15 -5.833 -5.060 5.215 1.00 0.00 C ATOM 229 CD LYS A 15 -6.294 -5.529 6.598 1.00 0.00 C ATOM 230 CE LYS A 15 -5.065 -5.786 7.481 1.00 0.00 C ATOM 231 NZ LYS A 15 -4.675 -7.203 7.377 1.00 0.00 N ATOM 0 H LYS A 15 -6.122 -3.553 2.182 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.095 -5.978 3.174 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.430 -3.266 4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.723 -4.010 5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.567 -5.934 4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.926 -4.467 5.332 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.934 -4.775 7.056 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.888 -6.439 6.507 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.239 -5.146 7.169 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.289 -5.534 8.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.842 -7.379 7.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.462 -7.804 7.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.445 -7.428 6.388 1.00 0.00 H new ATOM 245 N ALA A 16 -9.429 -3.683 2.895 1.00 0.00 N ATOM 246 CA ALA A 16 -10.876 -3.488 2.852 1.00 0.00 C ATOM 247 C ALA A 16 -11.272 -2.480 1.797 1.00 0.00 C ATOM 248 O ALA A 16 -12.102 -1.587 2.016 1.00 0.00 O ATOM 249 CB ALA A 16 -11.331 -3.077 4.264 1.00 0.00 C ATOM 0 H ALA A 16 -8.887 -2.826 2.788 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.376 -4.413 2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.410 -2.923 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.074 -3.864 4.973 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.831 -2.152 4.553 1.00 0.00 H new