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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -0.785 X(o=-0.79,f=-0.76) USER MOD Single : A 3 ASN :FLIP amide:sc= -1.21! C(o=-2!,f=-1.2!) USER MOD Single : A 9 SER OG : rot -107:sc= 0.12 USER MOD Single : A 10 SER OG : rot 43:sc= 0.0754 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.002 -6.832 3.270 1.00 0.00 N ATOM 2 CA SER A 1 -6.808 -5.670 3.746 1.00 0.00 C ATOM 3 C SER A 1 -5.931 -4.418 3.836 1.00 0.00 C ATOM 4 O SER A 1 -5.573 -3.975 4.911 1.00 0.00 O ATOM 5 CB SER A 1 -7.306 -6.078 5.131 1.00 0.00 C ATOM 6 OG SER A 1 -8.411 -5.259 5.493 1.00 0.00 O ATOM 0 H1 SER A 1 -6.608 -7.675 3.213 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.612 -6.622 2.329 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.223 -7.010 3.936 1.00 0.00 H new ATOM 0 HA SER A 1 -7.630 -5.432 3.071 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.601 -7.127 5.129 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.506 -5.973 5.863 1.00 0.00 H new ATOM 0 HG SER A 1 -8.734 -5.519 6.381 1.00 0.00 H new ATOM 14 N ASN A 2 -5.584 -3.842 2.716 1.00 0.00 N ATOM 15 CA ASN A 2 -4.745 -2.629 2.727 1.00 0.00 C ATOM 16 C ASN A 2 -5.229 -1.634 1.670 1.00 0.00 C ATOM 17 O ASN A 2 -6.172 -1.891 0.947 1.00 0.00 O ATOM 18 CB ASN A 2 -3.326 -3.107 2.418 1.00 0.00 C ATOM 19 CG ASN A 2 -3.303 -3.825 1.067 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.477 -5.026 1.001 1.00 0.00 O ATOM 21 ND2 ASN A 2 -3.095 -3.136 -0.021 1.00 0.00 N ATOM 0 H ASN A 2 -5.854 -4.171 1.789 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.791 -2.113 3.686 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.642 -2.258 2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.980 -3.779 3.203 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.078 -3.605 -0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.949 -2.128 0.034 1.00 0.00 H new ATOM 28 N ASN A 3 -4.589 -0.498 1.577 1.00 0.00 N ATOM 29 CA ASN A 3 -4.998 0.516 0.579 1.00 0.00 C ATOM 30 C ASN A 3 -3.974 1.661 0.577 1.00 0.00 C ATOM 31 O ASN A 3 -4.283 2.799 0.283 1.00 0.00 O ATOM 32 CB ASN A 3 -6.387 0.974 1.050 1.00 0.00 C ATOM 33 CG ASN A 3 -6.793 2.272 0.354 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.605 3.403 0.973 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -7.283 2.257 -0.757 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.794 -0.233 2.158 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.039 0.142 -0.444 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.122 0.197 0.839 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.380 1.122 2.130 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.429 1.370 -1.238 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.549 3.132 -1.209 1.00 0.00 H new ATOM 42 N PHE A 4 -2.749 1.360 0.916 1.00 0.00 N ATOM 43 CA PHE A 4 -1.701 2.391 0.956 1.00 0.00 C ATOM 44 C PHE A 4 -0.395 1.764 0.474 1.00 0.00 C ATOM 45 O PHE A 4 -0.402 0.827 -0.299 1.00 0.00 O ATOM 46 CB PHE A 4 -1.599 2.772 2.437 1.00 0.00 C ATOM 47 CG PHE A 4 -2.641 2.036 3.253 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.914 2.589 3.427 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.327 0.801 3.836 1.00 0.00 C ATOM 50 CE1 PHE A 4 -4.876 1.909 4.185 1.00 0.00 C ATOM 51 CE2 PHE A 4 -3.290 0.121 4.593 1.00 0.00 C ATOM 52 CZ PHE A 4 -4.563 0.675 4.767 1.00 0.00 C ATOM 0 H PHE A 4 -2.436 0.423 1.170 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.911 3.258 0.330 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.603 2.534 2.811 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.734 3.848 2.551 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.155 3.541 2.977 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.344 0.374 3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.859 2.337 4.320 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.050 -0.831 5.042 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.305 0.150 5.351 1.00 0.00 H new ATOM 62 N GLY A 5 0.721 2.251 0.932 1.00 0.00 N ATOM 63 CA GLY A 5 2.009 1.654 0.505 1.00 0.00 C ATOM 64 C GLY A 5 2.725 1.077 1.726 1.00 0.00 C ATOM 65 O GLY A 5 3.934 0.950 1.745 1.00 0.00 O ATOM 0 H GLY A 5 0.795 3.034 1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.834 0.871 -0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.632 2.409 0.026 1.00 0.00 H new ATOM 69 N ALA A 6 1.988 0.733 2.752 1.00 0.00 N ATOM 70 CA ALA A 6 2.622 0.175 3.968 1.00 0.00 C ATOM 71 C ALA A 6 2.875 -1.311 3.803 1.00 0.00 C ATOM 72 O ALA A 6 3.857 -1.858 4.266 1.00 0.00 O ATOM 73 CB ALA A 6 1.626 0.431 5.096 1.00 0.00 C ATOM 0 H ALA A 6 0.972 0.818 2.793 1.00 0.00 H new ATOM 0 HA ALA A 6 3.589 0.636 4.170 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.029 0.043 6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.453 1.503 5.192 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.685 -0.070 4.871 1.00 0.00 H new ATOM 79 N ILE A 7 1.984 -1.949 3.140 1.00 0.00 N ATOM 80 CA ILE A 7 2.086 -3.392 2.892 1.00 0.00 C ATOM 81 C ILE A 7 2.780 -3.632 1.549 1.00 0.00 C ATOM 82 O ILE A 7 3.285 -4.701 1.268 1.00 0.00 O ATOM 83 CB ILE A 7 0.642 -3.880 2.954 1.00 0.00 C ATOM 84 CG1 ILE A 7 0.224 -4.401 1.613 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.295 -2.774 3.402 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.959 -5.718 1.415 1.00 0.00 C ATOM 0 H ILE A 7 1.152 -1.513 2.742 1.00 0.00 H new ATOM 0 HA ILE A 7 2.694 -3.939 3.613 1.00 0.00 H new ATOM 0 HB ILE A 7 0.585 -4.684 3.688 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.855 -4.549 1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.478 -3.692 0.825 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.316 -3.154 3.436 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.003 -2.429 4.394 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.240 -1.943 2.698 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.690 -6.143 0.448 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.034 -5.543 1.447 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.680 -6.413 2.207 1.00 0.00 H new ATOM 98 N LEU A 8 2.833 -2.623 0.740 1.00 0.00 N ATOM 99 CA LEU A 8 3.503 -2.741 -0.579 1.00 0.00 C ATOM 100 C LEU A 8 4.983 -2.352 -0.441 1.00 0.00 C ATOM 101 O LEU A 8 5.796 -2.609 -1.305 1.00 0.00 O ATOM 102 CB LEU A 8 2.648 -1.833 -1.497 1.00 0.00 C ATOM 103 CG LEU A 8 3.482 -0.772 -2.187 1.00 0.00 C ATOM 104 CD1 LEU A 8 4.182 0.067 -1.117 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.491 -1.461 -3.112 1.00 0.00 C ATOM 0 H LEU A 8 2.435 -1.705 0.937 1.00 0.00 H new ATOM 0 HA LEU A 8 3.547 -3.745 -1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.148 -2.445 -2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.868 -1.353 -0.906 1.00 0.00 H new ATOM 0 HG LEU A 8 2.861 -0.112 -2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.787 0.836 -1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.435 0.538 -0.478 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.823 -0.575 -0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.097 -0.707 -3.615 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.137 -2.114 -2.524 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.958 -2.053 -3.856 1.00 0.00 H new ATOM 117 N SER A 9 5.336 -1.763 0.663 1.00 0.00 N ATOM 118 CA SER A 9 6.758 -1.370 0.887 1.00 0.00 C ATOM 119 C SER A 9 7.540 -2.528 1.521 1.00 0.00 C ATOM 120 O SER A 9 8.743 -2.456 1.685 1.00 0.00 O ATOM 121 CB SER A 9 6.695 -0.180 1.844 1.00 0.00 C ATOM 122 OG SER A 9 6.061 -0.582 3.052 1.00 0.00 O ATOM 0 H SER A 9 4.700 -1.534 1.427 1.00 0.00 H new ATOM 0 HA SER A 9 7.266 -1.119 -0.044 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.700 0.188 2.052 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.143 0.641 1.386 1.00 0.00 H new ATOM 0 HG SER A 9 5.162 -0.194 3.094 1.00 0.00 H new ATOM 128 N SER A 10 6.871 -3.596 1.871 1.00 0.00 N ATOM 129 CA SER A 10 7.567 -4.748 2.479 1.00 0.00 C ATOM 130 C SER A 10 6.782 -6.038 2.224 1.00 0.00 C ATOM 131 O SER A 10 7.324 -6.922 1.583 1.00 0.00 O ATOM 132 CB SER A 10 7.638 -4.438 3.974 1.00 0.00 C ATOM 133 OG SER A 10 8.963 -4.051 4.310 1.00 0.00 O ATOM 134 OXT SER A 10 5.651 -6.118 2.674 1.00 0.00 O ATOM 0 H SER A 10 5.864 -3.712 1.757 1.00 0.00 H new ATOM 0 HA SER A 10 8.560 -4.897 2.055 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.939 -3.640 4.225 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.344 -5.314 4.553 1.00 0.00 H new ATOM 0 HG SER A 10 9.313 -3.449 3.621 1.00 0.00 H new TER 140 SER A 10