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 6 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 10 GLN : amide:sc= -3! K(o=-3!,f=-1.8) USER MOD Single : A 4 THR OG1 : rot 1:sc= 0.824 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 85:sc= 0.908 USER MOD Single : A 14 ASN : amide:sc=-0.00718 X(o=-0.0072,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.183 X(o=-0.18,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 67:sc= -0.159 USER MOD ----------------------------------------------------------------- ATOM 49 N THR A 4 -8.133 -23.888 0.989 1.00 0.00 N ATOM 50 CA THR A 4 -6.813 -23.713 1.642 1.00 0.00 C ATOM 51 C THR A 4 -6.652 -22.269 2.103 1.00 0.00 C ATOM 52 O THR A 4 -6.490 -21.373 1.304 1.00 0.00 O ATOM 53 CB THR A 4 -5.793 -24.050 0.553 1.00 0.00 C ATOM 54 OG1 THR A 4 -6.388 -24.926 -0.394 1.00 0.00 O ATOM 55 CG2 THR A 4 -4.572 -24.728 1.177 1.00 0.00 C ATOM 0 HA THR A 4 -6.691 -24.344 2.522 1.00 0.00 H new ATOM 0 HB THR A 4 -5.479 -23.132 0.057 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.316 -25.106 -0.135 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.849 -24.966 0.396 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.114 -24.056 1.903 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.881 -25.646 1.677 1.00 0.00 H new ATOM 63 N ALA A 5 -6.699 -22.041 3.387 1.00 0.00 N ATOM 64 CA ALA A 5 -6.540 -20.652 3.912 1.00 0.00 C ATOM 65 C ALA A 5 -5.476 -19.911 3.097 1.00 0.00 C ATOM 66 O ALA A 5 -5.526 -18.709 2.932 1.00 0.00 O ATOM 67 CB ALA A 5 -6.089 -20.828 5.363 1.00 0.00 C ATOM 0 H ALA A 5 -6.841 -22.758 4.098 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.458 -20.068 3.845 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.949 -19.849 5.822 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.848 -21.383 5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.148 -21.378 5.387 1.00 0.00 H new ATOM 73 N THR A 6 -4.528 -20.635 2.564 1.00 0.00 N ATOM 74 CA THR A 6 -3.474 -19.994 1.729 1.00 0.00 C ATOM 75 C THR A 6 -4.125 -19.464 0.454 1.00 0.00 C ATOM 76 O THR A 6 -3.898 -18.344 0.044 1.00 0.00 O ATOM 77 CB THR A 6 -2.481 -21.115 1.406 1.00 0.00 C ATOM 78 OG1 THR A 6 -1.425 -20.593 0.611 1.00 0.00 O ATOM 79 CG2 THR A 6 -3.199 -22.229 0.642 1.00 0.00 C ATOM 0 H THR A 6 -4.439 -21.645 2.672 1.00 0.00 H new ATOM 0 HA THR A 6 -2.977 -19.161 2.226 1.00 0.00 H new ATOM 0 HB THR A 6 -2.072 -21.520 2.332 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.787 -21.308 0.404 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.492 -23.026 0.412 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.009 -22.627 1.254 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.608 -21.829 -0.285 1.00 0.00 H new ATOM 87 N CYS A 7 -4.966 -20.257 -0.153 1.00 0.00 N ATOM 88 CA CYS A 7 -5.676 -19.807 -1.375 1.00 0.00 C ATOM 89 C CYS A 7 -6.722 -18.780 -0.953 1.00 0.00 C ATOM 90 O CYS A 7 -6.928 -17.775 -1.603 1.00 0.00 O ATOM 91 CB CYS A 7 -6.319 -21.083 -1.939 1.00 0.00 C ATOM 92 SG CYS A 7 -7.807 -20.686 -2.894 1.00 0.00 S ATOM 0 H CYS A 7 -5.190 -21.204 0.151 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.038 -19.337 -2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.603 -21.606 -2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.575 -21.758 -1.122 1.00 0.00 H new ATOM 0 HG CYS A 7 -8.329 -21.782 -3.360 1.00 0.00 H new ATOM 97 N ALA A 8 -7.360 -19.019 0.162 1.00 0.00 N ATOM 98 CA ALA A 8 -8.368 -18.049 0.664 1.00 0.00 C ATOM 99 C ALA A 8 -7.656 -16.735 0.950 1.00 0.00 C ATOM 100 O ALA A 8 -8.023 -15.695 0.445 1.00 0.00 O ATOM 101 CB ALA A 8 -8.916 -18.660 1.955 1.00 0.00 C ATOM 0 H ALA A 8 -7.224 -19.845 0.745 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.173 -17.856 -0.045 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.667 -17.996 2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.369 -19.627 1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.103 -18.793 2.668 1.00 0.00 H new ATOM 107 N THR A 9 -6.614 -16.783 1.734 1.00 0.00 N ATOM 108 CA THR A 9 -5.855 -15.540 2.023 1.00 0.00 C ATOM 109 C THR A 9 -5.383 -14.945 0.699 1.00 0.00 C ATOM 110 O THR A 9 -5.309 -13.746 0.534 1.00 0.00 O ATOM 111 CB THR A 9 -4.664 -15.983 2.874 1.00 0.00 C ATOM 112 OG1 THR A 9 -5.123 -16.360 4.165 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.667 -14.831 3.003 1.00 0.00 C ATOM 0 H THR A 9 -6.259 -17.627 2.184 1.00 0.00 H new ATOM 0 HA THR A 9 -6.446 -14.785 2.541 1.00 0.00 H new ATOM 0 HB THR A 9 -4.173 -16.832 2.398 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.411 -17.296 4.149 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.819 -15.150 3.610 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.316 -14.541 2.013 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.154 -13.980 3.479 1.00 0.00 H new ATOM 121 N GLN A 10 -5.073 -15.786 -0.254 1.00 0.00 N ATOM 122 CA GLN A 10 -4.622 -15.276 -1.573 1.00 0.00 C ATOM 123 C GLN A 10 -5.790 -14.591 -2.292 1.00 0.00 C ATOM 124 O GLN A 10 -5.608 -13.666 -3.063 1.00 0.00 O ATOM 125 CB GLN A 10 -4.160 -16.511 -2.347 1.00 0.00 C ATOM 126 CG GLN A 10 -2.657 -16.413 -2.618 1.00 0.00 C ATOM 127 CD GLN A 10 -1.903 -17.339 -1.661 1.00 0.00 C ATOM 128 OE1 GLN A 10 -1.322 -18.321 -2.079 1.00 0.00 O ATOM 129 NE2 GLN A 10 -1.884 -17.063 -0.385 1.00 0.00 N ATOM 0 H GLN A 10 -5.114 -16.802 -0.171 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.824 -14.539 -1.482 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.379 -17.413 -1.776 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.705 -16.588 -3.288 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.444 -16.689 -3.651 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.320 -15.385 -2.487 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.372 -16.239 -0.034 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.381 -17.672 0.261 1.00 0.00 H new ATOM 138 N ARG A 11 -6.997 -15.002 -2.006 1.00 0.00 N ATOM 139 CA ARG A 11 -8.169 -14.342 -2.639 1.00 0.00 C ATOM 140 C ARG A 11 -8.511 -13.180 -1.743 1.00 0.00 C ATOM 141 O ARG A 11 -8.657 -12.050 -2.163 1.00 0.00 O ATOM 142 CB ARG A 11 -9.282 -15.389 -2.642 1.00 0.00 C ATOM 143 CG ARG A 11 -10.397 -14.942 -3.588 1.00 0.00 C ATOM 144 CD ARG A 11 -10.711 -16.067 -4.575 1.00 0.00 C ATOM 145 NE ARG A 11 -9.535 -16.121 -5.486 1.00 0.00 N ATOM 146 CZ ARG A 11 -9.617 -16.762 -6.618 1.00 0.00 C ATOM 147 NH1 ARG A 11 -10.616 -17.572 -6.838 1.00 0.00 N ATOM 148 NH2 ARG A 11 -8.701 -16.593 -7.532 1.00 0.00 N ATOM 0 H ARG A 11 -7.219 -15.763 -1.364 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.002 -13.985 -3.655 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.887 -16.355 -2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.676 -15.520 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.290 -14.684 -3.018 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.093 -14.045 -4.127 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.854 -17.016 -4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.629 -15.863 -5.127 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.665 -15.657 -5.225 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.333 -17.704 -6.124 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.680 -18.074 -7.724 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.920 -15.959 -7.361 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.766 -17.095 -8.418 1.00 0.00 H new ATOM 162 N LEU A 12 -8.559 -13.467 -0.483 1.00 0.00 N ATOM 163 CA LEU A 12 -8.799 -12.415 0.514 1.00 0.00 C ATOM 164 C LEU A 12 -7.690 -11.371 0.381 1.00 0.00 C ATOM 165 O LEU A 12 -7.841 -10.226 0.757 1.00 0.00 O ATOM 166 CB LEU A 12 -8.696 -13.164 1.836 1.00 0.00 C ATOM 167 CG LEU A 12 -10.082 -13.633 2.279 1.00 0.00 C ATOM 168 CD1 LEU A 12 -10.943 -12.419 2.633 1.00 0.00 C ATOM 169 CD2 LEU A 12 -10.747 -14.411 1.141 1.00 0.00 C ATOM 0 H LEU A 12 -8.439 -14.404 -0.099 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.750 -11.893 0.412 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.030 -14.020 1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.261 -12.517 2.598 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.983 -14.278 3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.931 -12.753 2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.472 -11.863 3.443 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.040 -11.775 1.759 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.735 -14.745 1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.844 -13.766 0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.136 -15.277 0.886 1.00 0.00 H new ATOM 181 N ALA A 13 -6.576 -11.775 -0.175 1.00 0.00 N ATOM 182 CA ALA A 13 -5.438 -10.832 -0.368 1.00 0.00 C ATOM 183 C ALA A 13 -5.769 -9.867 -1.509 1.00 0.00 C ATOM 184 O ALA A 13 -5.461 -8.693 -1.466 1.00 0.00 O ATOM 185 CB ALA A 13 -4.245 -11.714 -0.743 1.00 0.00 C ATOM 0 H ALA A 13 -6.407 -12.725 -0.505 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.231 -10.235 0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.366 -11.089 -0.902 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.047 -12.420 0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.471 -12.262 -1.658 1.00 0.00 H new ATOM 191 N ASN A 14 -6.415 -10.364 -2.523 1.00 0.00 N ATOM 192 CA ASN A 14 -6.799 -9.494 -3.671 1.00 0.00 C ATOM 193 C ASN A 14 -7.660 -8.346 -3.154 1.00 0.00 C ATOM 194 O ASN A 14 -7.494 -7.203 -3.532 1.00 0.00 O ATOM 195 CB ASN A 14 -7.613 -10.397 -4.595 1.00 0.00 C ATOM 196 CG ASN A 14 -7.607 -9.824 -6.015 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.626 -9.386 -6.509 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.494 -9.811 -6.695 1.00 0.00 N ATOM 0 H ASN A 14 -6.696 -11.341 -2.609 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.941 -9.062 -4.186 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.194 -11.403 -4.597 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.637 -10.479 -4.230 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.479 -9.433 -7.642 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.638 -10.179 -6.280 1.00 0.00 H new ATOM 205 N PHE A 15 -8.570 -8.648 -2.269 1.00 0.00 N ATOM 206 CA PHE A 15 -9.434 -7.589 -1.693 1.00 0.00 C ATOM 207 C PHE A 15 -8.660 -6.904 -0.581 1.00 0.00 C ATOM 208 O PHE A 15 -8.983 -5.821 -0.164 1.00 0.00 O ATOM 209 CB PHE A 15 -10.672 -8.296 -1.121 1.00 0.00 C ATOM 210 CG PHE A 15 -10.991 -9.532 -1.926 1.00 0.00 C ATOM 211 CD1 PHE A 15 -10.922 -9.496 -3.324 1.00 0.00 C ATOM 212 CD2 PHE A 15 -11.348 -10.715 -1.272 1.00 0.00 C ATOM 213 CE1 PHE A 15 -11.210 -10.645 -4.066 1.00 0.00 C ATOM 214 CE2 PHE A 15 -11.638 -11.864 -2.013 1.00 0.00 C ATOM 215 CZ PHE A 15 -11.569 -11.830 -3.411 1.00 0.00 C ATOM 0 H PHE A 15 -8.750 -9.590 -1.921 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.729 -6.844 -2.432 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.495 -8.568 -0.080 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -11.524 -7.617 -1.133 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.647 -8.582 -3.828 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.400 -10.741 -0.194 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.156 -10.619 -5.144 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.915 -12.777 -1.508 1.00 0.00 H new ATOM 0 HZ PHE A 15 -11.793 -12.717 -3.984 1.00 0.00 H new ATOM 225 N LEU A 16 -7.620 -7.522 -0.102 1.00 0.00 N ATOM 226 CA LEU A 16 -6.828 -6.867 0.970 1.00 0.00 C ATOM 227 C LEU A 16 -6.172 -5.620 0.393 1.00 0.00 C ATOM 228 O LEU A 16 -6.436 -4.519 0.819 1.00 0.00 O ATOM 229 CB LEU A 16 -5.776 -7.890 1.385 1.00 0.00 C ATOM 230 CG LEU A 16 -6.250 -8.631 2.636 1.00 0.00 C ATOM 231 CD1 LEU A 16 -5.382 -9.871 2.855 1.00 0.00 C ATOM 232 CD2 LEU A 16 -6.132 -7.708 3.849 1.00 0.00 C ATOM 0 H LEU A 16 -7.288 -8.439 -0.401 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.434 -6.565 1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.602 -8.598 0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.827 -7.392 1.582 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.289 -8.933 2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.720 -10.399 3.747 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.464 -10.530 1.990 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.343 -9.569 2.984 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.470 -8.235 4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.092 -7.407 3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.750 -6.823 3.695 1.00 0.00 H new ATOM 244 N VAL A 17 -5.339 -5.780 -0.594 1.00 0.00 N ATOM 245 CA VAL A 17 -4.689 -4.586 -1.202 1.00 0.00 C ATOM 246 C VAL A 17 -5.759 -3.602 -1.682 1.00 0.00 C ATOM 247 O VAL A 17 -5.646 -2.404 -1.505 1.00 0.00 O ATOM 248 CB VAL A 17 -3.888 -5.126 -2.386 1.00 0.00 C ATOM 249 CG1 VAL A 17 -3.268 -3.961 -3.160 1.00 0.00 C ATOM 250 CG2 VAL A 17 -2.777 -6.046 -1.875 1.00 0.00 C ATOM 0 H VAL A 17 -5.081 -6.677 -1.004 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.053 -4.053 -0.495 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.551 -5.687 -3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.697 -4.348 -4.004 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.058 -3.306 -3.526 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.606 -3.398 -2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.206 -6.431 -2.720 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.115 -5.485 -1.215 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.217 -6.878 -1.326 1.00 0.00 H new ATOM 260 N HIS A 18 -6.802 -4.105 -2.286 1.00 0.00 N ATOM 261 CA HIS A 18 -7.887 -3.212 -2.784 1.00 0.00 C ATOM 262 C HIS A 18 -8.709 -2.665 -1.617 1.00 0.00 C ATOM 263 O HIS A 18 -8.849 -1.470 -1.448 1.00 0.00 O ATOM 264 CB HIS A 18 -8.754 -4.110 -3.664 1.00 0.00 C ATOM 265 CG HIS A 18 -8.056 -4.347 -4.975 1.00 0.00 C ATOM 266 ND1 HIS A 18 -8.709 -4.913 -6.078 1.00 0.00 N ATOM 267 CD2 HIS A 18 -6.765 -4.104 -5.383 1.00 0.00 C ATOM 268 CE1 HIS A 18 -7.813 -4.988 -7.085 1.00 0.00 C ATOM 269 NE2 HIS A 18 -6.640 -4.511 -6.695 1.00 0.00 N ATOM 0 H HIS A 18 -6.949 -5.100 -2.456 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.495 -2.351 -3.325 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.941 -5.059 -3.162 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.724 -3.643 -3.835 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.983 -3.669 -4.779 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.023 -5.381 -8.069 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.795 -4.455 -7.264 1.00 0.00 H new ATOM 277 N SER A 19 -9.261 -3.532 -0.814 1.00 0.00 N ATOM 278 CA SER A 19 -10.084 -3.059 0.339 1.00 0.00 C ATOM 279 C SER A 19 -9.215 -2.309 1.349 1.00 0.00 C ATOM 280 O SER A 19 -9.538 -1.212 1.760 1.00 0.00 O ATOM 281 CB SER A 19 -10.673 -4.322 0.967 1.00 0.00 C ATOM 282 OG SER A 19 -11.698 -3.957 1.881 1.00 0.00 O ATOM 0 H SER A 19 -9.179 -4.545 -0.904 1.00 0.00 H new ATOM 0 HA SER A 19 -10.863 -2.366 0.021 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.076 -4.974 0.192 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.894 -4.884 1.482 1.00 0.00 H new ATOM 0 HG SER A 19 -12.079 -4.765 2.284 1.00 0.00 H new ATOM 288 N SER A 20 -8.118 -2.886 1.758 1.00 0.00 N ATOM 289 CA SER A 20 -7.242 -2.186 2.744 1.00 0.00 C ATOM 290 C SER A 20 -7.090 -0.724 2.339 1.00 0.00 C ATOM 291 O SER A 20 -7.193 0.172 3.155 1.00 0.00 O ATOM 292 CB SER A 20 -5.893 -2.903 2.692 1.00 0.00 C ATOM 293 OG SER A 20 -6.062 -4.254 3.099 1.00 0.00 O ATOM 0 H SER A 20 -7.791 -3.804 1.456 1.00 0.00 H new ATOM 0 HA SER A 20 -7.657 -2.208 3.752 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.486 -2.864 1.681 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.177 -2.402 3.343 1.00 0.00 H new ATOM 0 HG SER A 20 -6.609 -4.729 2.439 1.00 0.00 H new