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 -37:sc= 0.483 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 84:sc= 1.23 USER MOD Single : A 10 GLN : amide:sc= -1.13 K(o=-1.1,f=-0.042) USER MOD Single : A 14 ASN : amide:sc= -0.95 K(o=-0.95,f=-1.8) USER MOD Single : A 18 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-0.72) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 70:sc= 0.524 USER MOD ----------------------------------------------------------------- ATOM 49 N THR A 4 -6.126 -23.966 1.312 1.00 0.00 N ATOM 50 CA THR A 4 -5.384 -23.609 2.537 1.00 0.00 C ATOM 51 C THR A 4 -5.623 -22.151 2.851 1.00 0.00 C ATOM 52 O THR A 4 -5.647 -21.315 1.976 1.00 0.00 O ATOM 53 CB THR A 4 -3.910 -23.860 2.211 1.00 0.00 C ATOM 54 OG1 THR A 4 -3.733 -23.889 0.802 1.00 0.00 O ATOM 55 CG2 THR A 4 -3.472 -25.195 2.813 1.00 0.00 C ATOM 0 HA THR A 4 -5.698 -24.190 3.404 1.00 0.00 H new ATOM 0 HB THR A 4 -3.304 -23.059 2.634 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.507 -24.320 0.384 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.422 -25.372 2.580 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.604 -25.167 3.895 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.077 -25.999 2.394 1.00 0.00 H new ATOM 63 N ALA A 5 -5.789 -21.840 4.099 1.00 0.00 N ATOM 64 CA ALA A 5 -5.999 -20.419 4.492 1.00 0.00 C ATOM 65 C ALA A 5 -5.046 -19.538 3.681 1.00 0.00 C ATOM 66 O ALA A 5 -5.292 -18.367 3.465 1.00 0.00 O ATOM 67 CB ALA A 5 -5.656 -20.362 5.981 1.00 0.00 C ATOM 0 H ALA A 5 -5.789 -22.508 4.870 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.014 -20.068 4.307 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.787 -19.343 6.346 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.316 -21.032 6.532 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -4.621 -20.670 6.128 1.00 0.00 H new ATOM 73 N THR A 6 -3.967 -20.110 3.203 1.00 0.00 N ATOM 74 CA THR A 6 -3.011 -19.324 2.375 1.00 0.00 C ATOM 75 C THR A 6 -3.643 -19.064 1.005 1.00 0.00 C ATOM 76 O THR A 6 -3.544 -17.985 0.453 1.00 0.00 O ATOM 77 CB THR A 6 -1.761 -20.204 2.254 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.657 -19.399 1.868 1.00 0.00 O ATOM 79 CG2 THR A 6 -1.986 -21.297 1.207 1.00 0.00 C ATOM 0 H THR A 6 -3.711 -21.086 3.352 1.00 0.00 H new ATOM 0 HA THR A 6 -2.762 -18.356 2.809 1.00 0.00 H new ATOM 0 HB THR A 6 -1.558 -20.672 3.217 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.144 -19.958 1.791 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.092 -21.916 1.129 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.832 -21.917 1.504 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.194 -20.838 0.241 1.00 0.00 H new ATOM 87 N CYS A 7 -4.323 -20.044 0.466 1.00 0.00 N ATOM 88 CA CYS A 7 -4.997 -19.857 -0.847 1.00 0.00 C ATOM 89 C CYS A 7 -6.168 -18.905 -0.652 1.00 0.00 C ATOM 90 O CYS A 7 -6.417 -18.028 -1.455 1.00 0.00 O ATOM 91 CB CYS A 7 -5.488 -21.248 -1.252 1.00 0.00 C ATOM 92 SG CYS A 7 -6.430 -21.133 -2.795 1.00 0.00 S ATOM 0 H CYS A 7 -4.439 -20.968 0.883 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.343 -19.437 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.640 -21.921 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.112 -21.669 -0.463 1.00 0.00 H new ATOM 0 HG CYS A 7 -6.845 -22.316 -3.139 1.00 0.00 H new ATOM 97 N ALA A 8 -6.873 -19.056 0.436 1.00 0.00 N ATOM 98 CA ALA A 8 -8.009 -18.140 0.714 1.00 0.00 C ATOM 99 C ALA A 8 -7.436 -16.759 1.010 1.00 0.00 C ATOM 100 O ALA A 8 -7.848 -15.766 0.444 1.00 0.00 O ATOM 101 CB ALA A 8 -8.711 -18.719 1.943 1.00 0.00 C ATOM 0 H ALA A 8 -6.710 -19.774 1.142 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.708 -18.049 -0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.562 -18.091 2.205 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.059 -19.728 1.722 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.013 -18.751 2.779 1.00 0.00 H new ATOM 107 N THR A 9 -6.453 -16.700 1.868 1.00 0.00 N ATOM 108 CA THR A 9 -5.817 -15.394 2.167 1.00 0.00 C ATOM 109 C THR A 9 -5.296 -14.820 0.854 1.00 0.00 C ATOM 110 O THR A 9 -5.281 -13.626 0.642 1.00 0.00 O ATOM 111 CB THR A 9 -4.663 -15.716 3.120 1.00 0.00 C ATOM 112 OG1 THR A 9 -5.182 -15.998 4.412 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.713 -14.520 3.198 1.00 0.00 C ATOM 0 H THR A 9 -6.067 -17.499 2.371 1.00 0.00 H new ATOM 0 HA THR A 9 -6.495 -14.667 2.615 1.00 0.00 H new ATOM 0 HB THR A 9 -4.118 -16.585 2.750 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.464 -16.936 4.454 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.892 -14.751 3.877 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.314 -14.307 2.206 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.254 -13.649 3.567 1.00 0.00 H new ATOM 121 N GLN A 10 -4.879 -15.680 -0.039 1.00 0.00 N ATOM 122 CA GLN A 10 -4.375 -15.212 -1.352 1.00 0.00 C ATOM 123 C GLN A 10 -5.534 -14.644 -2.177 1.00 0.00 C ATOM 124 O GLN A 10 -5.358 -13.788 -3.023 1.00 0.00 O ATOM 125 CB GLN A 10 -3.802 -16.458 -2.026 1.00 0.00 C ATOM 126 CG GLN A 10 -3.545 -16.167 -3.508 1.00 0.00 C ATOM 127 CD GLN A 10 -3.277 -17.478 -4.253 1.00 0.00 C ATOM 128 OE1 GLN A 10 -2.388 -17.549 -5.078 1.00 0.00 O ATOM 129 NE2 GLN A 10 -4.013 -18.525 -3.998 1.00 0.00 N ATOM 0 H GLN A 10 -4.868 -16.692 0.092 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.628 -14.425 -1.255 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.874 -16.755 -1.537 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.497 -17.292 -1.924 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.406 -15.660 -3.943 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.692 -15.496 -3.614 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.760 -18.467 -3.306 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.841 -19.401 -4.491 1.00 0.00 H new ATOM 138 N ARG A 11 -6.731 -15.085 -1.902 1.00 0.00 N ATOM 139 CA ARG A 11 -7.905 -14.550 -2.636 1.00 0.00 C ATOM 140 C ARG A 11 -8.352 -13.347 -1.850 1.00 0.00 C ATOM 141 O ARG A 11 -8.422 -12.231 -2.338 1.00 0.00 O ATOM 142 CB ARG A 11 -8.953 -15.665 -2.595 1.00 0.00 C ATOM 143 CG ARG A 11 -9.470 -15.931 -4.006 1.00 0.00 C ATOM 144 CD ARG A 11 -10.250 -14.711 -4.501 1.00 0.00 C ATOM 145 NE ARG A 11 -9.365 -14.079 -5.518 1.00 0.00 N ATOM 146 CZ ARG A 11 -9.864 -13.660 -6.648 1.00 0.00 C ATOM 147 NH1 ARG A 11 -11.118 -13.308 -6.719 1.00 0.00 N ATOM 148 NH2 ARG A 11 -9.109 -13.600 -7.710 1.00 0.00 N ATOM 0 H ARG A 11 -6.944 -15.793 -1.200 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.716 -14.263 -3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.517 -16.573 -2.179 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.778 -15.379 -1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.637 -16.140 -4.677 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.111 -16.812 -4.010 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.206 -15.003 -4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.468 -14.023 -3.684 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.368 -13.974 -5.331 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.710 -13.360 -5.890 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.507 -12.981 -7.603 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.130 -13.881 -7.656 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.498 -13.273 -8.594 1.00 0.00 H new ATOM 162 N LEU A 12 -8.569 -13.570 -0.596 1.00 0.00 N ATOM 163 CA LEU A 12 -8.918 -12.454 0.291 1.00 0.00 C ATOM 164 C LEU A 12 -7.888 -11.352 0.067 1.00 0.00 C ATOM 165 O LEU A 12 -8.204 -10.180 0.042 1.00 0.00 O ATOM 166 CB LEU A 12 -8.793 -13.058 1.683 1.00 0.00 C ATOM 167 CG LEU A 12 -10.151 -13.590 2.141 1.00 0.00 C ATOM 168 CD1 LEU A 12 -10.078 -15.109 2.293 1.00 0.00 C ATOM 169 CD2 LEU A 12 -10.516 -12.961 3.487 1.00 0.00 C ATOM 0 H LEU A 12 -8.518 -14.485 -0.148 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.906 -12.023 0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.060 -13.865 1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.431 -12.306 2.384 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.910 -13.335 1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.046 -15.489 2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.816 -15.558 1.335 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.320 -15.365 3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.484 -13.339 3.815 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.757 -13.217 4.226 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.567 -11.877 3.380 1.00 0.00 H new ATOM 181 N ALA A 13 -6.655 -11.741 -0.131 1.00 0.00 N ATOM 182 CA ALA A 13 -5.585 -10.742 -0.393 1.00 0.00 C ATOM 183 C ALA A 13 -5.892 -10.028 -1.702 1.00 0.00 C ATOM 184 O ALA A 13 -5.593 -8.866 -1.878 1.00 0.00 O ATOM 185 CB ALA A 13 -4.291 -11.552 -0.510 1.00 0.00 C ATOM 0 H ALA A 13 -6.345 -12.713 -0.122 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.507 -9.988 0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.456 -10.878 -0.704 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.114 -12.091 0.421 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.381 -12.264 -1.330 1.00 0.00 H new ATOM 191 N ASN A 14 -6.514 -10.712 -2.617 1.00 0.00 N ATOM 192 CA ASN A 14 -6.868 -10.064 -3.904 1.00 0.00 C ATOM 193 C ASN A 14 -7.591 -8.760 -3.592 1.00 0.00 C ATOM 194 O ASN A 14 -7.310 -7.726 -4.164 1.00 0.00 O ATOM 195 CB ASN A 14 -7.799 -11.050 -4.611 1.00 0.00 C ATOM 196 CG ASN A 14 -7.724 -10.829 -6.123 1.00 0.00 C ATOM 197 OD1 ASN A 14 -7.360 -11.722 -6.862 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.055 -9.667 -6.617 1.00 0.00 N ATOM 0 H ASN A 14 -6.792 -11.690 -2.529 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.004 -9.834 -4.528 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.514 -12.074 -4.368 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.823 -10.913 -4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.008 -9.509 -7.624 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.361 -8.917 -5.996 1.00 0.00 H new ATOM 205 N PHE A 15 -8.506 -8.801 -2.661 1.00 0.00 N ATOM 206 CA PHE A 15 -9.235 -7.562 -2.274 1.00 0.00 C ATOM 207 C PHE A 15 -8.492 -6.903 -1.126 1.00 0.00 C ATOM 208 O PHE A 15 -8.555 -5.713 -0.938 1.00 0.00 O ATOM 209 CB PHE A 15 -10.627 -7.994 -1.803 1.00 0.00 C ATOM 210 CG PHE A 15 -11.039 -9.258 -2.503 1.00 0.00 C ATOM 211 CD1 PHE A 15 -11.124 -9.289 -3.896 1.00 0.00 C ATOM 212 CD2 PHE A 15 -11.318 -10.402 -1.754 1.00 0.00 C ATOM 213 CE1 PHE A 15 -11.492 -10.468 -4.543 1.00 0.00 C ATOM 214 CE2 PHE A 15 -11.683 -11.583 -2.396 1.00 0.00 C ATOM 215 CZ PHE A 15 -11.772 -11.619 -3.794 1.00 0.00 C ATOM 0 H PHE A 15 -8.779 -9.641 -2.152 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.308 -6.859 -3.104 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.622 -8.151 -0.724 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -11.350 -7.204 -2.007 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.905 -8.402 -4.471 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.251 -10.372 -0.677 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.561 -10.494 -5.620 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.897 -12.469 -1.817 1.00 0.00 H new ATOM 0 HZ PHE A 15 -12.056 -12.533 -4.294 1.00 0.00 H new ATOM 225 N LEU A 16 -7.777 -7.671 -0.349 1.00 0.00 N ATOM 226 CA LEU A 16 -7.034 -7.049 0.779 1.00 0.00 C ATOM 227 C LEU A 16 -5.878 -6.234 0.212 1.00 0.00 C ATOM 228 O LEU A 16 -5.639 -5.118 0.610 1.00 0.00 O ATOM 229 CB LEU A 16 -6.531 -8.206 1.641 1.00 0.00 C ATOM 230 CG LEU A 16 -7.118 -8.081 3.046 1.00 0.00 C ATOM 231 CD1 LEU A 16 -8.478 -8.778 3.090 1.00 0.00 C ATOM 232 CD2 LEU A 16 -6.178 -8.741 4.057 1.00 0.00 C ATOM 0 H LEU A 16 -7.677 -8.682 -0.444 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.652 -6.376 1.374 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.821 -9.158 1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.442 -8.194 1.687 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.237 -7.027 3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.899 -8.691 4.091 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.150 -8.310 2.371 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.355 -9.832 2.839 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.599 -8.650 5.058 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.058 -9.795 3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.206 -8.248 4.026 1.00 0.00 H new ATOM 244 N VAL A 17 -5.176 -6.774 -0.739 1.00 0.00 N ATOM 245 CA VAL A 17 -4.055 -6.013 -1.349 1.00 0.00 C ATOM 246 C VAL A 17 -4.622 -4.913 -2.247 1.00 0.00 C ATOM 247 O VAL A 17 -4.041 -3.858 -2.397 1.00 0.00 O ATOM 248 CB VAL A 17 -3.283 -7.040 -2.174 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.368 -6.316 -3.162 1.00 0.00 C ATOM 250 CG2 VAL A 17 -2.440 -7.912 -1.241 1.00 0.00 C ATOM 0 H VAL A 17 -5.329 -7.708 -1.120 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.415 -5.533 -0.609 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.985 -7.668 -2.723 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.817 -7.049 -3.751 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.969 -5.694 -3.826 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.665 -5.688 -2.614 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.888 -8.646 -1.829 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.738 -7.284 -0.692 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.093 -8.428 -0.537 1.00 0.00 H new ATOM 260 N HIS A 18 -5.757 -5.155 -2.843 1.00 0.00 N ATOM 261 CA HIS A 18 -6.373 -4.131 -3.737 1.00 0.00 C ATOM 262 C HIS A 18 -7.206 -3.136 -2.926 1.00 0.00 C ATOM 263 O HIS A 18 -7.266 -1.964 -3.237 1.00 0.00 O ATOM 264 CB HIS A 18 -7.283 -4.929 -4.670 1.00 0.00 C ATOM 265 CG HIS A 18 -6.467 -5.550 -5.766 1.00 0.00 C ATOM 266 ND1 HIS A 18 -6.998 -5.809 -7.036 1.00 0.00 N ATOM 267 CD2 HIS A 18 -5.159 -5.975 -5.810 1.00 0.00 C ATOM 268 CE1 HIS A 18 -6.022 -6.365 -7.781 1.00 0.00 C ATOM 269 NE2 HIS A 18 -4.909 -6.476 -7.071 1.00 0.00 N ATOM 0 H HIS A 18 -6.287 -6.021 -2.750 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.620 -3.553 -4.274 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.805 -5.704 -4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -8.045 -4.276 -5.096 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.450 -5.925 -4.997 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.132 -6.676 -8.810 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.024 -6.863 -7.399 1.00 0.00 H new ATOM 277 N SER A 19 -7.870 -3.598 -1.903 1.00 0.00 N ATOM 278 CA SER A 19 -8.721 -2.679 -1.093 1.00 0.00 C ATOM 279 C SER A 19 -7.923 -2.040 0.053 1.00 0.00 C ATOM 280 O SER A 19 -8.308 -1.017 0.583 1.00 0.00 O ATOM 281 CB SER A 19 -9.848 -3.562 -0.547 1.00 0.00 C ATOM 282 OG SER A 19 -10.871 -2.735 -0.007 1.00 0.00 O ATOM 0 H SER A 19 -7.861 -4.570 -1.593 1.00 0.00 H new ATOM 0 HA SER A 19 -9.100 -1.850 -1.691 1.00 0.00 H new ATOM 0 HB2 SER A 19 -10.252 -4.189 -1.342 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.462 -4.231 0.222 1.00 0.00 H new ATOM 0 HG SER A 19 -11.595 -3.296 0.342 1.00 0.00 H new ATOM 288 N SER A 20 -6.819 -2.622 0.445 1.00 0.00 N ATOM 289 CA SER A 20 -6.026 -2.018 1.559 1.00 0.00 C ATOM 290 C SER A 20 -5.002 -1.025 1.014 1.00 0.00 C ATOM 291 O SER A 20 -4.862 0.073 1.516 1.00 0.00 O ATOM 292 CB SER A 20 -5.318 -3.182 2.249 1.00 0.00 C ATOM 293 OG SER A 20 -6.275 -4.166 2.630 1.00 0.00 O ATOM 0 H SER A 20 -6.435 -3.479 0.048 1.00 0.00 H new ATOM 0 HA SER A 20 -6.667 -1.470 2.250 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.579 -3.620 1.578 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.780 -2.824 3.127 1.00 0.00 H new ATOM 0 HG SER A 20 -6.632 -4.603 1.829 1.00 0.00 H new