USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 124 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 4 THR OG1 : rot 38:sc= 0.826 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= -0.182 USER MOD Single : A 9 THR OG1 : rot 116:sc= 0.81 USER MOD Single : A 10 GLN : amide:sc= -1.41! K(o=-1.4!,f=-0.5) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 18 HIS : no HD1:sc= -1.99 X(o=-2,f=-1.5) USER MOD Single : A 19 SER OG : rot -100:sc= 0.854 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N THR A 4 -9.387 -22.848 0.985 1.00 0.00 N ATOM 50 CA THR A 4 -8.066 -23.258 1.518 1.00 0.00 C ATOM 51 C THR A 4 -7.318 -22.020 1.992 1.00 0.00 C ATOM 52 O THR A 4 -7.041 -21.119 1.226 1.00 0.00 O ATOM 53 CB THR A 4 -7.343 -23.914 0.339 1.00 0.00 C ATOM 54 OG1 THR A 4 -8.301 -24.388 -0.598 1.00 0.00 O ATOM 55 CG2 THR A 4 -6.496 -25.084 0.844 1.00 0.00 C ATOM 0 HA THR A 4 -8.141 -23.941 2.364 1.00 0.00 H new ATOM 0 HB THR A 4 -6.695 -23.182 -0.143 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.041 -23.748 -0.661 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.982 -25.550 0.004 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.761 -24.718 1.561 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.141 -25.818 1.327 1.00 0.00 H new ATOM 63 N ALA A 5 -6.994 -21.974 3.251 1.00 0.00 N ATOM 64 CA ALA A 5 -6.256 -20.799 3.797 1.00 0.00 C ATOM 65 C ALA A 5 -5.182 -20.343 2.806 1.00 0.00 C ATOM 66 O ALA A 5 -4.762 -19.206 2.819 1.00 0.00 O ATOM 67 CB ALA A 5 -5.614 -21.300 5.091 1.00 0.00 C ATOM 0 H ALA A 5 -7.209 -22.703 3.932 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.910 -19.945 3.972 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.051 -20.490 5.555 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.392 -21.639 5.775 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -4.941 -22.128 4.867 1.00 0.00 H new ATOM 73 N THR A 6 -4.742 -21.215 1.941 1.00 0.00 N ATOM 74 CA THR A 6 -3.707 -20.815 0.947 1.00 0.00 C ATOM 75 C THR A 6 -4.363 -20.009 -0.179 1.00 0.00 C ATOM 76 O THR A 6 -3.838 -19.010 -0.630 1.00 0.00 O ATOM 77 CB THR A 6 -3.120 -22.129 0.419 1.00 0.00 C ATOM 78 OG1 THR A 6 -2.099 -21.841 -0.528 1.00 0.00 O ATOM 79 CG2 THR A 6 -4.215 -22.965 -0.248 1.00 0.00 C ATOM 0 H THR A 6 -5.053 -22.184 1.880 1.00 0.00 H new ATOM 0 HA THR A 6 -2.930 -20.185 1.380 1.00 0.00 H new ATOM 0 HB THR A 6 -2.702 -22.694 1.252 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.721 -22.679 -0.866 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.787 -23.896 -0.619 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.995 -23.189 0.479 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.644 -22.406 -1.080 1.00 0.00 H new ATOM 87 N CYS A 7 -5.520 -20.424 -0.620 1.00 0.00 N ATOM 88 CA CYS A 7 -6.222 -19.671 -1.698 1.00 0.00 C ATOM 89 C CYS A 7 -7.049 -18.555 -1.071 1.00 0.00 C ATOM 90 O CYS A 7 -6.984 -17.413 -1.476 1.00 0.00 O ATOM 91 CB CYS A 7 -7.127 -20.692 -2.383 1.00 0.00 C ATOM 92 SG CYS A 7 -7.867 -19.951 -3.862 1.00 0.00 S ATOM 0 H CYS A 7 -6.009 -21.252 -0.280 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.534 -19.213 -2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.553 -21.577 -2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.909 -21.018 -1.697 1.00 0.00 H new ATOM 0 HG CYS A 7 -8.636 -20.822 -4.445 1.00 0.00 H new ATOM 97 N ALA A 8 -7.814 -18.878 -0.068 1.00 0.00 N ATOM 98 CA ALA A 8 -8.631 -17.833 0.604 1.00 0.00 C ATOM 99 C ALA A 8 -7.716 -16.691 1.035 1.00 0.00 C ATOM 100 O ALA A 8 -7.939 -15.549 0.697 1.00 0.00 O ATOM 101 CB ALA A 8 -9.251 -18.522 1.820 1.00 0.00 C ATOM 0 H ALA A 8 -7.909 -19.819 0.315 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.401 -17.414 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.869 -17.809 2.366 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.867 -19.358 1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.459 -18.890 2.473 1.00 0.00 H new ATOM 107 N THR A 9 -6.671 -16.990 1.760 1.00 0.00 N ATOM 108 CA THR A 9 -5.739 -15.907 2.176 1.00 0.00 C ATOM 109 C THR A 9 -5.279 -15.152 0.932 1.00 0.00 C ATOM 110 O THR A 9 -5.213 -13.939 0.916 1.00 0.00 O ATOM 111 CB THR A 9 -4.554 -16.611 2.844 1.00 0.00 C ATOM 112 OG1 THR A 9 -4.989 -17.244 4.040 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.471 -15.585 3.177 1.00 0.00 C ATOM 0 H THR A 9 -6.426 -17.927 2.078 1.00 0.00 H new ATOM 0 HA THR A 9 -6.202 -15.192 2.856 1.00 0.00 H new ATOM 0 HB THR A 9 -4.149 -17.360 2.163 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.891 -18.215 3.951 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.628 -16.087 3.652 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.135 -15.100 2.260 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.877 -14.835 3.856 1.00 0.00 H new ATOM 121 N GLN A 10 -4.963 -15.864 -0.119 1.00 0.00 N ATOM 122 CA GLN A 10 -4.511 -15.189 -1.362 1.00 0.00 C ATOM 123 C GLN A 10 -5.696 -14.528 -2.081 1.00 0.00 C ATOM 124 O GLN A 10 -5.530 -13.632 -2.888 1.00 0.00 O ATOM 125 CB GLN A 10 -3.923 -16.304 -2.227 1.00 0.00 C ATOM 126 CG GLN A 10 -2.484 -16.589 -1.791 1.00 0.00 C ATOM 127 CD GLN A 10 -1.968 -17.848 -2.496 1.00 0.00 C ATOM 128 OE1 GLN A 10 -0.932 -18.373 -2.137 1.00 0.00 O ATOM 129 NE2 GLN A 10 -2.646 -18.360 -3.489 1.00 0.00 N ATOM 0 H GLN A 10 -5.000 -16.882 -0.166 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.787 -14.400 -1.156 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.527 -17.207 -2.134 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.944 -16.013 -3.277 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.846 -15.739 -2.032 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.442 -16.723 -0.710 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.516 -17.922 -3.792 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.306 -19.198 -3.961 1.00 0.00 H new ATOM 138 N ARG A 11 -6.893 -14.938 -1.768 1.00 0.00 N ATOM 139 CA ARG A 11 -8.081 -14.323 -2.420 1.00 0.00 C ATOM 140 C ARG A 11 -8.499 -13.152 -1.561 1.00 0.00 C ATOM 141 O ARG A 11 -8.874 -12.093 -2.029 1.00 0.00 O ATOM 142 CB ARG A 11 -9.145 -15.425 -2.415 1.00 0.00 C ATOM 143 CG ARG A 11 -8.920 -16.364 -3.605 1.00 0.00 C ATOM 144 CD ARG A 11 -9.199 -15.618 -4.911 1.00 0.00 C ATOM 145 NE ARG A 11 -8.114 -16.043 -5.839 1.00 0.00 N ATOM 146 CZ ARG A 11 -8.157 -17.220 -6.404 1.00 0.00 C ATOM 147 NH1 ARG A 11 -9.135 -18.043 -6.137 1.00 0.00 N ATOM 148 NH2 ARG A 11 -7.220 -17.575 -7.241 1.00 0.00 N ATOM 0 H ARG A 11 -7.100 -15.671 -1.090 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.907 -13.964 -3.434 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.097 -15.986 -1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.140 -14.984 -2.470 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.895 -16.735 -3.599 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.574 -17.232 -3.524 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.181 -15.873 -5.309 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.188 -14.539 -4.759 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.336 -15.413 -6.034 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.869 -17.768 -5.485 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.164 -18.961 -6.581 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.456 -16.934 -7.453 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.252 -18.494 -7.683 1.00 0.00 H new ATOM 162 N LEU A 12 -8.385 -13.351 -0.292 1.00 0.00 N ATOM 163 CA LEU A 12 -8.708 -12.296 0.682 1.00 0.00 C ATOM 164 C LEU A 12 -7.677 -11.173 0.570 1.00 0.00 C ATOM 165 O LEU A 12 -7.978 -10.014 0.775 1.00 0.00 O ATOM 166 CB LEU A 12 -8.602 -13.024 2.012 1.00 0.00 C ATOM 167 CG LEU A 12 -9.973 -13.571 2.410 1.00 0.00 C ATOM 168 CD1 LEU A 12 -9.802 -14.906 3.135 1.00 0.00 C ATOM 169 CD2 LEU A 12 -10.671 -12.571 3.337 1.00 0.00 C ATOM 0 H LEU A 12 -8.072 -14.229 0.123 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.683 -11.829 0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.883 -13.839 1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.233 -12.345 2.781 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.577 -13.721 1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.780 -15.294 3.418 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.306 -15.618 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.197 -14.759 4.030 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.649 -12.960 3.622 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.066 -12.420 4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.795 -11.620 2.819 1.00 0.00 H new ATOM 181 N ALA A 13 -6.466 -11.513 0.224 1.00 0.00 N ATOM 182 CA ALA A 13 -5.415 -10.471 0.069 1.00 0.00 C ATOM 183 C ALA A 13 -5.703 -9.663 -1.195 1.00 0.00 C ATOM 184 O ALA A 13 -5.435 -8.480 -1.273 1.00 0.00 O ATOM 185 CB ALA A 13 -4.103 -11.242 -0.075 1.00 0.00 C ATOM 0 H ALA A 13 -6.160 -12.469 0.042 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.378 -9.777 0.909 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.279 -10.539 -0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.937 -11.848 0.816 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.156 -11.890 -0.950 1.00 0.00 H new ATOM 191 N ASN A 14 -6.265 -10.307 -2.182 1.00 0.00 N ATOM 192 CA ASN A 14 -6.600 -9.605 -3.451 1.00 0.00 C ATOM 193 C ASN A 14 -7.557 -8.451 -3.162 1.00 0.00 C ATOM 194 O ASN A 14 -7.397 -7.356 -3.661 1.00 0.00 O ATOM 195 CB ASN A 14 -7.282 -10.665 -4.315 1.00 0.00 C ATOM 196 CG ASN A 14 -7.119 -10.308 -5.792 1.00 0.00 C ATOM 197 OD1 ASN A 14 -6.015 -10.152 -6.274 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.182 -10.171 -6.538 1.00 0.00 N ATOM 0 H ASN A 14 -6.508 -11.297 -2.162 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.724 -9.182 -3.943 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.846 -11.644 -4.117 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.340 -10.729 -4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.085 -9.933 -7.525 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.109 -10.302 -6.134 1.00 0.00 H new ATOM 205 N PHE A 15 -8.548 -8.686 -2.344 1.00 0.00 N ATOM 206 CA PHE A 15 -9.503 -7.593 -2.010 1.00 0.00 C ATOM 207 C PHE A 15 -8.867 -6.698 -0.954 1.00 0.00 C ATOM 208 O PHE A 15 -9.286 -5.580 -0.732 1.00 0.00 O ATOM 209 CB PHE A 15 -10.764 -8.264 -1.446 1.00 0.00 C ATOM 210 CG PHE A 15 -10.964 -9.627 -2.066 1.00 0.00 C ATOM 211 CD1 PHE A 15 -10.689 -9.831 -3.424 1.00 0.00 C ATOM 212 CD2 PHE A 15 -11.421 -10.687 -1.278 1.00 0.00 C ATOM 213 CE1 PHE A 15 -10.873 -11.095 -3.993 1.00 0.00 C ATOM 214 CE2 PHE A 15 -11.604 -11.951 -1.845 1.00 0.00 C ATOM 215 CZ PHE A 15 -11.330 -12.157 -3.203 1.00 0.00 C ATOM 0 H PHE A 15 -8.736 -9.583 -1.895 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.750 -6.986 -2.881 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.678 -8.360 -0.364 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -11.634 -7.638 -1.642 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.335 -9.012 -4.032 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.633 -10.529 -0.231 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -10.663 -11.252 -5.041 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.957 -12.770 -1.236 1.00 0.00 H new ATOM 0 HZ PHE A 15 -11.471 -13.134 -3.641 1.00 0.00 H new ATOM 225 N LEU A 16 -7.844 -7.186 -0.303 1.00 0.00 N ATOM 226 CA LEU A 16 -7.170 -6.360 0.736 1.00 0.00 C ATOM 227 C LEU A 16 -6.454 -5.185 0.070 1.00 0.00 C ATOM 228 O LEU A 16 -6.678 -4.037 0.404 1.00 0.00 O ATOM 229 CB LEU A 16 -6.166 -7.302 1.402 1.00 0.00 C ATOM 230 CG LEU A 16 -6.260 -7.164 2.922 1.00 0.00 C ATOM 231 CD1 LEU A 16 -5.858 -5.747 3.331 1.00 0.00 C ATOM 232 CD2 LEU A 16 -7.698 -7.436 3.370 1.00 0.00 C ATOM 0 H LEU A 16 -7.449 -8.116 -0.446 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.868 -5.942 1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.368 -8.332 1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.155 -7.067 1.068 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.590 -7.882 3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.925 -5.648 4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.834 -5.553 3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.528 -5.028 2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.766 -7.338 4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.368 -6.718 2.898 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.985 -8.446 3.078 1.00 0.00 H new ATOM 244 N VAL A 17 -5.599 -5.462 -0.877 1.00 0.00 N ATOM 245 CA VAL A 17 -4.872 -4.360 -1.573 1.00 0.00 C ATOM 246 C VAL A 17 -5.786 -3.699 -2.611 1.00 0.00 C ATOM 247 O VAL A 17 -5.554 -2.583 -3.033 1.00 0.00 O ATOM 248 CB VAL A 17 -3.681 -5.040 -2.252 1.00 0.00 C ATOM 249 CG1 VAL A 17 -3.130 -4.136 -3.358 1.00 0.00 C ATOM 250 CG2 VAL A 17 -2.585 -5.296 -1.216 1.00 0.00 C ATOM 0 H VAL A 17 -5.372 -6.403 -1.199 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.553 -3.574 -0.889 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.006 -5.985 -2.686 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.282 -4.624 -3.838 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.909 -3.950 -4.098 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.806 -3.189 -2.926 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.735 -5.780 -1.697 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.265 -4.348 -0.783 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.973 -5.942 -0.428 1.00 0.00 H new ATOM 260 N HIS A 18 -6.823 -4.376 -3.022 1.00 0.00 N ATOM 261 CA HIS A 18 -7.751 -3.783 -4.028 1.00 0.00 C ATOM 262 C HIS A 18 -8.845 -2.982 -3.323 1.00 0.00 C ATOM 263 O HIS A 18 -9.033 -1.809 -3.577 1.00 0.00 O ATOM 264 CB HIS A 18 -8.362 -4.977 -4.758 1.00 0.00 C ATOM 265 CG HIS A 18 -7.346 -5.568 -5.693 1.00 0.00 C ATOM 266 ND1 HIS A 18 -7.712 -6.234 -6.868 1.00 0.00 N ATOM 267 CD2 HIS A 18 -5.970 -5.608 -5.649 1.00 0.00 C ATOM 268 CE1 HIS A 18 -6.578 -6.643 -7.476 1.00 0.00 C ATOM 269 NE2 HIS A 18 -5.520 -6.280 -6.767 1.00 0.00 N ATOM 0 H HIS A 18 -7.068 -5.314 -2.705 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.239 -3.104 -4.710 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.689 -5.728 -4.039 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.245 -4.663 -5.315 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.349 -5.186 -4.872 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.539 -7.188 -8.407 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.545 -6.464 -7.005 1.00 0.00 H new ATOM 277 N SER A 19 -9.574 -3.613 -2.445 1.00 0.00 N ATOM 278 CA SER A 19 -10.664 -2.893 -1.727 1.00 0.00 C ATOM 279 C SER A 19 -10.090 -1.745 -0.887 1.00 0.00 C ATOM 280 O SER A 19 -10.789 -0.816 -0.535 1.00 0.00 O ATOM 281 CB SER A 19 -11.302 -3.953 -0.830 1.00 0.00 C ATOM 282 OG SER A 19 -10.598 -4.012 0.403 1.00 0.00 O ATOM 0 H SER A 19 -9.463 -4.595 -2.193 1.00 0.00 H new ATOM 0 HA SER A 19 -11.385 -2.444 -2.411 1.00 0.00 H new ATOM 0 HB2 SER A 19 -12.350 -3.712 -0.652 1.00 0.00 H new ATOM 0 HB3 SER A 19 -11.278 -4.925 -1.323 1.00 0.00 H new ATOM 0 HG SER A 19 -9.979 -4.772 0.390 1.00 0.00 H new ATOM 288 N SER A 20 -8.825 -1.798 -0.563 1.00 0.00 N ATOM 289 CA SER A 20 -8.218 -0.709 0.252 1.00 0.00 C ATOM 290 C SER A 20 -7.647 0.380 -0.656 1.00 0.00 C ATOM 291 O SER A 20 -7.720 1.550 -0.354 1.00 0.00 O ATOM 292 CB SER A 20 -7.104 -1.384 1.050 1.00 0.00 C ATOM 293 OG SER A 20 -6.563 -0.456 1.981 1.00 0.00 O ATOM 0 H SER A 20 -8.187 -2.549 -0.828 1.00 0.00 H new ATOM 0 HA SER A 20 -8.948 -0.226 0.901 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.494 -2.257 1.574 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.323 -1.739 0.377 1.00 0.00 H new ATOM 0 HG SER A 20 -5.849 -0.887 2.495 1.00 0.00 H new