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 Set 1.1: A 14 ASN : amide:sc= -3.27! C(o=-6.3!,f=-9.1!) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -3.04! K(o=-6.3!,f=-3.7) USER MOD Set 2.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 10 GLN : amide:sc= -2.37! K(o=-2.4!,f=-0.16) USER MOD Single : A 4 THR OG1 : rot 29:sc= 0.778 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 98:sc= 0.764 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N THR A 4 -7.031 -23.973 -0.578 1.00 0.00 N ATOM 50 CA THR A 4 -5.676 -23.946 0.023 1.00 0.00 C ATOM 51 C THR A 4 -5.529 -22.694 0.882 1.00 0.00 C ATOM 52 O THR A 4 -5.660 -21.587 0.404 1.00 0.00 O ATOM 53 CB THR A 4 -4.725 -23.921 -1.176 1.00 0.00 C ATOM 54 OG1 THR A 4 -5.238 -24.769 -2.196 1.00 0.00 O ATOM 55 CG2 THR A 4 -3.345 -24.419 -0.748 1.00 0.00 C ATOM 0 HA THR A 4 -5.472 -24.797 0.673 1.00 0.00 H new ATOM 0 HB THR A 4 -4.639 -22.902 -1.552 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.215 -24.807 -2.129 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.670 -24.400 -1.604 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.953 -23.773 0.038 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.427 -25.439 -0.373 1.00 0.00 H new ATOM 63 N ALA A 5 -5.264 -22.863 2.153 1.00 0.00 N ATOM 64 CA ALA A 5 -5.106 -21.684 3.054 1.00 0.00 C ATOM 65 C ALA A 5 -4.342 -20.576 2.327 1.00 0.00 C ATOM 66 O ALA A 5 -4.486 -19.408 2.621 1.00 0.00 O ATOM 67 CB ALA A 5 -4.302 -22.196 4.251 1.00 0.00 C ATOM 0 H ALA A 5 -5.150 -23.770 2.605 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.064 -21.267 3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.146 -21.382 4.959 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -4.850 -23.002 4.739 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.337 -22.569 3.908 1.00 0.00 H new ATOM 73 N THR A 6 -3.541 -20.939 1.364 1.00 0.00 N ATOM 74 CA THR A 6 -2.779 -19.914 0.596 1.00 0.00 C ATOM 75 C THR A 6 -3.728 -19.173 -0.349 1.00 0.00 C ATOM 76 O THR A 6 -3.644 -17.972 -0.520 1.00 0.00 O ATOM 77 CB THR A 6 -1.755 -20.708 -0.215 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.932 -19.808 -0.948 1.00 0.00 O ATOM 79 CG2 THR A 6 -2.495 -21.634 -1.181 1.00 0.00 C ATOM 0 H THR A 6 -3.381 -21.904 1.075 1.00 0.00 H new ATOM 0 HA THR A 6 -2.307 -19.175 1.243 1.00 0.00 H new ATOM 0 HB THR A 6 -1.131 -21.301 0.454 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.274 -20.316 -1.467 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.772 -22.205 -1.764 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.127 -22.319 -0.616 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.114 -21.039 -1.853 1.00 0.00 H new ATOM 87 N CYS A 7 -4.632 -19.890 -0.961 1.00 0.00 N ATOM 88 CA CYS A 7 -5.595 -19.250 -1.898 1.00 0.00 C ATOM 89 C CYS A 7 -6.615 -18.428 -1.114 1.00 0.00 C ATOM 90 O CYS A 7 -6.797 -17.253 -1.355 1.00 0.00 O ATOM 91 CB CYS A 7 -6.275 -20.411 -2.625 1.00 0.00 C ATOM 92 SG CYS A 7 -7.748 -19.807 -3.489 1.00 0.00 S ATOM 0 H CYS A 7 -4.744 -20.898 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.108 -18.569 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.584 -20.863 -3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.552 -21.188 -1.912 1.00 0.00 H new ATOM 0 HG CYS A 7 -8.324 -20.795 -4.108 1.00 0.00 H new ATOM 97 N ALA A 8 -7.274 -19.034 -0.171 1.00 0.00 N ATOM 98 CA ALA A 8 -8.273 -18.277 0.637 1.00 0.00 C ATOM 99 C ALA A 8 -7.589 -17.080 1.296 1.00 0.00 C ATOM 100 O ALA A 8 -8.159 -16.014 1.416 1.00 0.00 O ATOM 101 CB ALA A 8 -8.770 -19.264 1.693 1.00 0.00 C ATOM 0 H ALA A 8 -7.167 -20.018 0.077 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.096 -17.893 0.034 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.510 -18.776 2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.224 -20.125 1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.931 -19.596 2.304 1.00 0.00 H new ATOM 107 N THR A 9 -6.364 -17.246 1.711 1.00 0.00 N ATOM 108 CA THR A 9 -5.635 -16.115 2.346 1.00 0.00 C ATOM 109 C THR A 9 -5.244 -15.099 1.275 1.00 0.00 C ATOM 110 O THR A 9 -5.369 -13.904 1.461 1.00 0.00 O ATOM 111 CB THR A 9 -4.389 -16.743 2.970 1.00 0.00 C ATOM 112 OG1 THR A 9 -4.775 -17.599 4.035 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.474 -15.644 3.510 1.00 0.00 C ATOM 0 H THR A 9 -5.837 -18.116 1.638 1.00 0.00 H new ATOM 0 HA THR A 9 -6.236 -15.592 3.090 1.00 0.00 H new ATOM 0 HB THR A 9 -3.856 -17.318 2.212 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.802 -18.525 3.717 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.587 -16.095 3.954 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.176 -14.985 2.694 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.006 -15.067 4.267 1.00 0.00 H new ATOM 121 N GLN A 10 -4.769 -15.567 0.149 1.00 0.00 N ATOM 122 CA GLN A 10 -4.370 -14.633 -0.931 1.00 0.00 C ATOM 123 C GLN A 10 -5.594 -14.218 -1.762 1.00 0.00 C ATOM 124 O GLN A 10 -5.508 -13.364 -2.621 1.00 0.00 O ATOM 125 CB GLN A 10 -3.357 -15.414 -1.783 1.00 0.00 C ATOM 126 CG GLN A 10 -4.074 -16.162 -2.913 1.00 0.00 C ATOM 127 CD GLN A 10 -3.063 -16.987 -3.708 1.00 0.00 C ATOM 128 OE1 GLN A 10 -2.516 -16.520 -4.687 1.00 0.00 O ATOM 129 NE2 GLN A 10 -2.792 -18.202 -3.326 1.00 0.00 N ATOM 0 H GLN A 10 -4.643 -16.557 -0.063 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.938 -13.711 -0.542 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.620 -14.729 -2.202 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.814 -16.122 -1.157 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.844 -16.813 -2.500 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.576 -15.452 -3.571 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.252 -18.593 -2.504 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.120 -18.763 -3.849 1.00 0.00 H new ATOM 138 N ARG A 11 -6.735 -14.793 -1.494 1.00 0.00 N ATOM 139 CA ARG A 11 -7.955 -14.406 -2.255 1.00 0.00 C ATOM 140 C ARG A 11 -8.589 -13.281 -1.484 1.00 0.00 C ATOM 141 O ARG A 11 -8.846 -12.205 -1.985 1.00 0.00 O ATOM 142 CB ARG A 11 -8.852 -15.644 -2.253 1.00 0.00 C ATOM 143 CG ARG A 11 -10.062 -15.402 -3.158 1.00 0.00 C ATOM 144 CD ARG A 11 -10.106 -16.475 -4.248 1.00 0.00 C ATOM 145 NE ARG A 11 -9.075 -16.056 -5.237 1.00 0.00 N ATOM 146 CZ ARG A 11 -9.248 -16.307 -6.505 1.00 0.00 C ATOM 147 NH1 ARG A 11 -10.006 -15.527 -7.227 1.00 0.00 N ATOM 148 NH2 ARG A 11 -8.661 -17.336 -7.051 1.00 0.00 N ATOM 0 H ARG A 11 -6.874 -15.511 -0.783 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.766 -14.085 -3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.292 -16.512 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.182 -15.865 -1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.980 -15.427 -2.571 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.000 -14.412 -3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.885 -17.462 -3.841 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.093 -16.533 -4.706 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.233 -15.573 -4.923 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.463 -14.721 -6.799 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.141 -15.723 -8.219 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.067 -17.943 -6.486 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.796 -17.533 -8.043 1.00 0.00 H new ATOM 162 N LEU A 12 -8.778 -13.527 -0.234 1.00 0.00 N ATOM 163 CA LEU A 12 -9.321 -12.491 0.653 1.00 0.00 C ATOM 164 C LEU A 12 -8.325 -11.343 0.701 1.00 0.00 C ATOM 165 O LEU A 12 -8.667 -10.194 0.496 1.00 0.00 O ATOM 166 CB LEU A 12 -9.416 -13.203 1.993 1.00 0.00 C ATOM 167 CG LEU A 12 -10.807 -13.814 2.162 1.00 0.00 C ATOM 168 CD1 LEU A 12 -10.880 -14.545 3.503 1.00 0.00 C ATOM 169 CD2 LEU A 12 -11.861 -12.706 2.128 1.00 0.00 C ATOM 0 H LEU A 12 -8.575 -14.419 0.218 1.00 0.00 H new ATOM 0 HA LEU A 12 -10.280 -12.074 0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.657 -13.983 2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.217 -12.501 2.802 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.996 -14.518 1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.871 -14.982 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.130 -15.335 3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.691 -13.840 4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.852 -13.143 2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.674 -12.001 2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.809 -12.183 1.173 1.00 0.00 H new ATOM 181 N ALA A 13 -7.084 -11.653 0.933 1.00 0.00 N ATOM 182 CA ALA A 13 -6.055 -10.586 0.950 1.00 0.00 C ATOM 183 C ALA A 13 -6.011 -9.951 -0.435 1.00 0.00 C ATOM 184 O ALA A 13 -5.587 -8.825 -0.607 1.00 0.00 O ATOM 185 CB ALA A 13 -4.737 -11.294 1.268 1.00 0.00 C ATOM 0 H ALA A 13 -6.739 -12.596 1.111 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.256 -9.801 1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.929 -10.563 1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.814 -11.788 2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.528 -12.036 0.498 1.00 0.00 H new ATOM 191 N ASN A 14 -6.475 -10.668 -1.424 1.00 0.00 N ATOM 192 CA ASN A 14 -6.494 -10.109 -2.796 1.00 0.00 C ATOM 193 C ASN A 14 -7.269 -8.804 -2.770 1.00 0.00 C ATOM 194 O ASN A 14 -6.744 -7.760 -3.075 1.00 0.00 O ATOM 195 CB ASN A 14 -7.224 -11.142 -3.657 1.00 0.00 C ATOM 196 CG ASN A 14 -6.729 -11.047 -5.101 1.00 0.00 C ATOM 197 OD1 ASN A 14 -7.030 -10.098 -5.797 1.00 0.00 O ATOM 198 ND2 ASN A 14 -5.974 -11.996 -5.583 1.00 0.00 N ATOM 0 H ASN A 14 -6.840 -11.616 -1.335 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.495 -9.912 -3.186 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.049 -12.145 -3.267 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.299 -10.968 -3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.637 -11.941 -6.544 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.721 -12.793 -4.999 1.00 0.00 H new ATOM 205 N PHE A 15 -8.511 -8.843 -2.377 1.00 0.00 N ATOM 206 CA PHE A 15 -9.283 -7.570 -2.321 1.00 0.00 C ATOM 207 C PHE A 15 -8.539 -6.607 -1.404 1.00 0.00 C ATOM 208 O PHE A 15 -8.680 -5.405 -1.497 1.00 0.00 O ATOM 209 CB PHE A 15 -10.665 -7.904 -1.741 1.00 0.00 C ATOM 210 CG PHE A 15 -11.120 -9.261 -2.216 1.00 0.00 C ATOM 211 CD1 PHE A 15 -10.798 -9.692 -3.507 1.00 0.00 C ATOM 212 CD2 PHE A 15 -11.851 -10.092 -1.360 1.00 0.00 C ATOM 213 CE1 PHE A 15 -11.209 -10.955 -3.944 1.00 0.00 C ATOM 214 CE2 PHE A 15 -12.262 -11.356 -1.795 1.00 0.00 C ATOM 215 CZ PHE A 15 -11.941 -11.789 -3.088 1.00 0.00 C ATOM 0 H PHE A 15 -9.018 -9.683 -2.097 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.394 -7.111 -3.303 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.623 -7.888 -0.652 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -11.387 -7.145 -2.043 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.232 -9.050 -4.166 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -12.098 -9.757 -0.363 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -10.962 -11.288 -4.941 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -12.826 -11.998 -1.135 1.00 0.00 H new ATOM 0 HZ PHE A 15 -12.257 -12.765 -3.425 1.00 0.00 H new ATOM 225 N LEU A 16 -7.729 -7.134 -0.524 1.00 0.00 N ATOM 226 CA LEU A 16 -6.956 -6.247 0.390 1.00 0.00 C ATOM 227 C LEU A 16 -5.815 -5.592 -0.388 1.00 0.00 C ATOM 228 O LEU A 16 -5.531 -4.422 -0.234 1.00 0.00 O ATOM 229 CB LEU A 16 -6.404 -7.167 1.483 1.00 0.00 C ATOM 230 CG LEU A 16 -6.555 -6.497 2.854 1.00 0.00 C ATOM 231 CD1 LEU A 16 -6.188 -5.013 2.754 1.00 0.00 C ATOM 232 CD2 LEU A 16 -8.002 -6.629 3.334 1.00 0.00 C ATOM 0 H LEU A 16 -7.571 -8.134 -0.400 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.567 -5.450 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.936 -8.118 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.354 -7.387 1.290 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.888 -6.986 3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.298 -4.544 3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.155 -4.915 2.419 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.849 -4.522 2.040 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.107 -6.152 4.309 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.668 -6.145 2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.263 -7.684 3.416 1.00 0.00 H new ATOM 244 N VAL A 17 -5.161 -6.342 -1.236 1.00 0.00 N ATOM 245 CA VAL A 17 -4.042 -5.769 -2.037 1.00 0.00 C ATOM 246 C VAL A 17 -4.576 -5.211 -3.361 1.00 0.00 C ATOM 247 O VAL A 17 -4.191 -4.148 -3.802 1.00 0.00 O ATOM 248 CB VAL A 17 -3.095 -6.946 -2.285 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.196 -6.649 -3.488 1.00 0.00 C ATOM 250 CG2 VAL A 17 -2.223 -7.162 -1.046 1.00 0.00 C ATOM 0 H VAL A 17 -5.355 -7.329 -1.408 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.541 -4.946 -1.528 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.682 -7.842 -2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.525 -7.491 -3.658 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.813 -6.492 -4.373 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.609 -5.752 -3.291 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.547 -7.999 -1.218 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.642 -6.261 -0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.858 -7.379 -0.187 1.00 0.00 H new ATOM 260 N HIS A 18 -5.457 -5.932 -3.997 1.00 0.00 N ATOM 261 CA HIS A 18 -6.023 -5.469 -5.296 1.00 0.00 C ATOM 262 C HIS A 18 -6.897 -4.233 -5.098 1.00 0.00 C ATOM 263 O HIS A 18 -6.943 -3.350 -5.932 1.00 0.00 O ATOM 264 CB HIS A 18 -6.883 -6.634 -5.788 1.00 0.00 C ATOM 265 CG HIS A 18 -6.035 -7.575 -6.596 1.00 0.00 C ATOM 266 ND1 HIS A 18 -6.134 -7.667 -7.989 1.00 0.00 N ATOM 267 CD2 HIS A 18 -5.063 -8.473 -6.225 1.00 0.00 C ATOM 268 CE1 HIS A 18 -5.242 -8.592 -8.401 1.00 0.00 C ATOM 269 NE2 HIS A 18 -4.586 -9.091 -7.364 1.00 0.00 N ATOM 0 H HIS A 18 -5.812 -6.830 -3.670 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.239 -5.196 -6.002 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.322 -7.160 -4.940 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.709 -6.260 -6.393 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.729 -8.663 -5.216 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.085 -8.884 -9.429 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.858 -9.805 -7.400 1.00 0.00 H new ATOM 277 N SER A 19 -7.620 -4.177 -4.018 1.00 0.00 N ATOM 278 CA SER A 19 -8.518 -3.006 -3.802 1.00 0.00 C ATOM 279 C SER A 19 -7.822 -1.870 -3.048 1.00 0.00 C ATOM 280 O SER A 19 -7.997 -0.711 -3.365 1.00 0.00 O ATOM 281 CB SER A 19 -9.683 -3.555 -2.978 1.00 0.00 C ATOM 282 OG SER A 19 -10.881 -2.887 -3.352 1.00 0.00 O ATOM 0 H SER A 19 -7.631 -4.882 -3.281 1.00 0.00 H new ATOM 0 HA SER A 19 -8.834 -2.575 -4.752 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.785 -4.628 -3.142 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.490 -3.412 -1.915 1.00 0.00 H new ATOM 0 HG SER A 19 -11.629 -3.239 -2.826 1.00 0.00 H new ATOM 288 N SER A 20 -7.074 -2.180 -2.036 1.00 0.00 N ATOM 289 CA SER A 20 -6.416 -1.098 -1.247 1.00 0.00 C ATOM 290 C SER A 20 -5.011 -0.758 -1.757 1.00 0.00 C ATOM 291 O SER A 20 -4.629 0.393 -1.812 1.00 0.00 O ATOM 292 CB SER A 20 -6.343 -1.652 0.172 1.00 0.00 C ATOM 293 OG SER A 20 -7.233 -0.924 1.009 1.00 0.00 O ATOM 0 H SER A 20 -6.886 -3.130 -1.717 1.00 0.00 H new ATOM 0 HA SER A 20 -6.978 -0.167 -1.321 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.606 -2.710 0.175 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.324 -1.576 0.552 1.00 0.00 H new ATOM 0 HG SER A 20 -7.189 -1.280 1.921 1.00 0.00 H new