USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 68 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 SER N :NH3+ -118:sc= 0.0737 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -0.269 K(o=-0.27,f=-0.93) USER MOD Single : A 3 ASN : amide:sc= -0.355 X(o=-0.36,f=-0.66) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 34:sc= 0.235 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.013 -5.254 5.832 1.00 0.00 N ATOM 2 CA SER A 1 -7.414 -5.083 4.476 1.00 0.00 C ATOM 3 C SER A 1 -6.452 -3.892 4.470 1.00 0.00 C ATOM 4 O SER A 1 -6.097 -3.363 5.506 1.00 0.00 O ATOM 5 CB SER A 1 -8.601 -4.821 3.549 1.00 0.00 C ATOM 6 OG SER A 1 -9.267 -6.047 3.281 1.00 0.00 O ATOM 0 H1 SER A 1 -7.741 -6.181 6.217 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.667 -4.502 6.462 1.00 0.00 H new ATOM 0 H3 SER A 1 -9.049 -5.198 5.763 1.00 0.00 H new ATOM 0 HA SER A 1 -6.840 -5.955 4.164 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.289 -4.114 4.012 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.258 -4.369 2.618 1.00 0.00 H new ATOM 0 HG SER A 1 -10.030 -5.882 2.688 1.00 0.00 H new ATOM 14 N ASN A 2 -6.033 -3.464 3.310 1.00 0.00 N ATOM 15 CA ASN A 2 -5.109 -2.317 3.226 1.00 0.00 C ATOM 16 C ASN A 2 -5.497 -1.403 2.061 1.00 0.00 C ATOM 17 O ASN A 2 -6.517 -1.590 1.428 1.00 0.00 O ATOM 18 CB ASN A 2 -3.725 -2.926 3.007 1.00 0.00 C ATOM 19 CG ASN A 2 -3.710 -3.718 1.697 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.252 -4.803 1.623 1.00 0.00 O ATOM 21 ND2 ASN A 2 -3.107 -3.217 0.654 1.00 0.00 N ATOM 0 H ASN A 2 -6.299 -3.870 2.413 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.137 -1.702 4.126 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.972 -2.139 2.976 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.469 -3.579 3.841 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.091 -3.736 -0.224 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.652 -2.306 0.716 1.00 0.00 H new ATOM 28 N ASN A 3 -4.686 -0.416 1.769 1.00 0.00 N ATOM 29 CA ASN A 3 -4.996 0.515 0.642 1.00 0.00 C ATOM 30 C ASN A 3 -3.972 1.650 0.622 1.00 0.00 C ATOM 31 O ASN A 3 -4.295 2.787 0.340 1.00 0.00 O ATOM 32 CB ASN A 3 -6.399 1.068 0.925 1.00 0.00 C ATOM 33 CG ASN A 3 -7.335 0.715 -0.235 1.00 0.00 C ATOM 34 OD1 ASN A 3 -8.131 1.530 -0.658 1.00 0.00 O ATOM 35 ND2 ASN A 3 -7.272 -0.473 -0.772 1.00 0.00 N ATOM 0 H ASN A 3 -3.818 -0.215 2.266 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.957 0.014 -0.325 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.784 0.651 1.856 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.355 2.149 1.054 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.890 -0.716 -1.546 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.604 -1.158 -0.418 1.00 0.00 H new ATOM 42 N PHE A 4 -2.742 1.349 0.934 1.00 0.00 N ATOM 43 CA PHE A 4 -1.693 2.383 0.958 1.00 0.00 C ATOM 44 C PHE A 4 -0.395 1.757 0.459 1.00 0.00 C ATOM 45 O PHE A 4 -0.410 0.824 -0.321 1.00 0.00 O ATOM 46 CB PHE A 4 -1.561 2.770 2.436 1.00 0.00 C ATOM 47 CG PHE A 4 -2.688 2.178 3.255 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.913 2.848 3.348 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.504 0.960 3.922 1.00 0.00 C ATOM 50 CE1 PHE A 4 -4.955 2.303 4.107 1.00 0.00 C ATOM 51 CE2 PHE A 4 -3.547 0.414 4.681 1.00 0.00 C ATOM 52 CZ PHE A 4 -4.772 1.086 4.773 1.00 0.00 C ATOM 0 H PHE A 4 -2.423 0.411 1.176 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.919 3.248 0.334 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.604 2.421 2.823 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.567 3.856 2.533 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.055 3.787 2.833 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.559 0.442 3.851 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.900 2.821 4.179 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.406 -0.525 5.195 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.576 0.665 5.358 1.00 0.00 H new ATOM 62 N GLY A 5 0.723 2.238 0.915 1.00 0.00 N ATOM 63 CA GLY A 5 2.009 1.642 0.480 1.00 0.00 C ATOM 64 C GLY A 5 2.719 1.056 1.701 1.00 0.00 C ATOM 65 O GLY A 5 3.924 0.896 1.712 1.00 0.00 O ATOM 0 H GLY A 5 0.801 3.017 1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.832 0.864 -0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.635 2.399 0.007 1.00 0.00 H new ATOM 69 N ALA A 6 1.980 0.738 2.736 1.00 0.00 N ATOM 70 CA ALA A 6 2.606 0.172 3.952 1.00 0.00 C ATOM 71 C ALA A 6 2.815 -1.323 3.793 1.00 0.00 C ATOM 72 O ALA A 6 3.759 -1.903 4.293 1.00 0.00 O ATOM 73 CB ALA A 6 1.623 0.461 5.082 1.00 0.00 C ATOM 0 H ALA A 6 0.967 0.850 2.783 1.00 0.00 H new ATOM 0 HA ALA A 6 3.586 0.607 4.148 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.020 0.069 6.019 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.478 1.538 5.171 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.668 -0.017 4.865 1.00 0.00 H new ATOM 79 N ILE A 7 1.929 -1.928 3.093 1.00 0.00 N ATOM 80 CA ILE A 7 1.992 -3.371 2.845 1.00 0.00 C ATOM 81 C ILE A 7 2.740 -3.622 1.530 1.00 0.00 C ATOM 82 O ILE A 7 3.204 -4.710 1.252 1.00 0.00 O ATOM 83 CB ILE A 7 0.530 -3.805 2.840 1.00 0.00 C ATOM 84 CG1 ILE A 7 0.154 -4.317 1.484 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.384 -2.662 3.239 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.848 -5.662 1.322 1.00 0.00 C ATOM 0 H ILE A 7 1.129 -1.463 2.664 1.00 0.00 H new ATOM 0 HA ILE A 7 2.544 -3.947 3.588 1.00 0.00 H new ATOM 0 HB ILE A 7 0.410 -4.603 3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.927 -4.425 1.396 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.469 -3.622 0.706 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.419 -3.003 3.226 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.126 -2.323 4.242 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.264 -1.838 2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.606 -6.081 0.345 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.927 -5.527 1.402 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.509 -6.343 2.103 1.00 0.00 H new ATOM 98 N LEU A 8 2.878 -2.602 0.742 1.00 0.00 N ATOM 99 CA LEU A 8 3.603 -2.736 -0.556 1.00 0.00 C ATOM 100 C LEU A 8 5.111 -2.519 -0.367 1.00 0.00 C ATOM 101 O LEU A 8 5.845 -2.372 -1.324 1.00 0.00 O ATOM 102 CB LEU A 8 3.019 -1.641 -1.445 1.00 0.00 C ATOM 103 CG LEU A 8 1.984 -2.255 -2.386 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.884 -2.923 -1.560 1.00 0.00 C ATOM 105 CD2 LEU A 8 1.377 -1.155 -3.256 1.00 0.00 C ATOM 0 H LEU A 8 2.518 -1.668 0.938 1.00 0.00 H new ATOM 0 HA LEU A 8 3.483 -3.730 -0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.557 -0.867 -0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.811 -1.162 -2.020 1.00 0.00 H new ATOM 0 HG LEU A 8 2.461 -2.999 -3.024 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.143 -3.362 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.320 -3.704 -0.938 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.403 -2.179 -0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.638 -1.590 -3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.896 -0.412 -2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.164 -0.678 -3.841 1.00 0.00 H new ATOM 117 N SER A 9 5.579 -2.497 0.854 1.00 0.00 N ATOM 118 CA SER A 9 7.037 -2.288 1.088 1.00 0.00 C ATOM 119 C SER A 9 7.473 -2.982 2.381 1.00 0.00 C ATOM 120 O SER A 9 8.087 -4.031 2.354 1.00 0.00 O ATOM 121 CB SER A 9 7.206 -0.773 1.206 1.00 0.00 C ATOM 122 OG SER A 9 8.512 -0.482 1.684 1.00 0.00 O ATOM 0 H SER A 9 5.016 -2.614 1.696 1.00 0.00 H new ATOM 0 HA SER A 9 7.647 -2.704 0.286 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.048 -0.301 0.236 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.458 -0.364 1.885 1.00 0.00 H new ATOM 0 HG SER A 9 8.624 0.489 1.759 1.00 0.00 H new ATOM 128 N SER A 10 7.169 -2.401 3.511 1.00 0.00 N ATOM 129 CA SER A 10 7.568 -3.014 4.796 1.00 0.00 C ATOM 130 C SER A 10 6.524 -4.037 5.250 1.00 0.00 C ATOM 131 O SER A 10 6.923 -5.093 5.715 1.00 0.00 O ATOM 132 CB SER A 10 7.647 -1.850 5.784 1.00 0.00 C ATOM 133 OG SER A 10 6.513 -1.012 5.614 1.00 0.00 O ATOM 134 OXT SER A 10 5.346 -3.748 5.126 1.00 0.00 O ATOM 0 H SER A 10 6.658 -1.522 3.592 1.00 0.00 H new ATOM 0 HA SER A 10 8.515 -3.548 4.718 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.685 -2.227 6.806 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.562 -1.281 5.620 1.00 0.00 H new ATOM 0 HG SER A 10 5.738 -1.557 5.366 1.00 0.00 H new TER 140 SER A 10