USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 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 26 SER OG : rot -54:sc= 0.0888 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -8.872 1.868 3.261 1.00 0.00 N ATOM 2 CA GLY A 25 -7.729 2.585 2.724 1.00 0.00 C ATOM 3 C GLY A 25 -7.267 1.969 1.401 1.00 0.00 C ATOM 4 O GLY A 25 -7.802 0.950 0.967 1.00 0.00 O ATOM 0 HA2 GLY A 25 -7.991 3.632 2.570 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.911 2.564 3.444 1.00 0.00 H new ATOM 8 N SER A 26 -6.279 2.614 0.797 1.00 0.00 N ATOM 9 CA SER A 26 -5.740 2.142 -0.466 1.00 0.00 C ATOM 10 C SER A 26 -4.606 1.147 -0.213 1.00 0.00 C ATOM 11 O SER A 26 -3.588 1.170 -0.904 1.00 0.00 O ATOM 12 CB SER A 26 -5.242 3.308 -1.322 1.00 0.00 C ATOM 13 OG SER A 26 -5.042 2.927 -2.680 1.00 0.00 O ATOM 0 H SER A 26 -5.838 3.459 1.160 1.00 0.00 H new ATOM 0 HA SER A 26 -6.539 1.640 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.963 4.124 -1.277 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.306 3.686 -0.910 1.00 0.00 H new ATOM 0 HG SER A 26 -4.449 2.147 -2.717 1.00 0.00 H new ATOM 18 N ASN A 27 -4.819 0.297 0.780 1.00 0.00 N ATOM 19 CA ASN A 27 -3.827 -0.704 1.134 1.00 0.00 C ATOM 20 C ASN A 27 -2.504 -0.011 1.467 1.00 0.00 C ATOM 21 O ASN A 27 -1.434 -0.507 1.119 1.00 0.00 O ATOM 22 CB ASN A 27 -3.575 -1.666 -0.030 1.00 0.00 C ATOM 23 CG ASN A 27 -4.721 -2.672 -0.167 1.00 0.00 C ATOM 24 OD1 ASN A 27 -5.042 -3.413 0.747 1.00 0.00 O ATOM 25 ND2 ASN A 27 -5.315 -2.656 -1.356 1.00 0.00 N ATOM 0 H ASN A 27 -5.664 0.281 1.351 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.204 -1.263 1.990 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.469 -1.102 -0.957 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.637 -2.197 0.129 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.090 -3.290 -1.547 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.995 -2.009 -2.077 1.00 0.00 H new ATOM 31 N LYS A 28 -2.622 1.126 2.137 1.00 0.00 N ATOM 32 CA LYS A 28 -1.449 1.893 2.522 1.00 0.00 C ATOM 33 C LYS A 28 -0.360 0.938 3.014 1.00 0.00 C ATOM 34 O LYS A 28 0.825 1.164 2.772 1.00 0.00 O ATOM 35 CB LYS A 28 -1.825 2.974 3.538 1.00 0.00 C ATOM 36 CG LYS A 28 -2.818 3.970 2.937 1.00 0.00 C ATOM 37 CD LYS A 28 -2.104 4.976 2.032 1.00 0.00 C ATOM 38 CE LYS A 28 -2.496 6.410 2.390 1.00 0.00 C ATOM 39 NZ LYS A 28 -2.503 7.264 1.180 1.00 0.00 N ATOM 0 H LYS A 28 -3.512 1.535 2.423 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.042 2.425 1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.260 2.510 4.423 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.928 3.501 3.863 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.575 3.434 2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.337 4.499 3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.025 4.855 2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.355 4.776 0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.482 6.418 2.854 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.796 6.812 3.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.771 8.234 1.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.554 7.270 0.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.188 6.888 0.494 1.00 0.00 H new ATOM 48 N GLY A 29 -0.799 -0.109 3.696 1.00 0.00 N ATOM 49 CA GLY A 29 0.124 -1.099 4.224 1.00 0.00 C ATOM 50 C GLY A 29 1.000 -1.681 3.112 1.00 0.00 C ATOM 51 O GLY A 29 2.207 -1.839 3.286 1.00 0.00 O ATOM 0 H GLY A 29 -1.782 -0.294 3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.754 -0.643 4.987 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.434 -1.900 4.709 1.00 0.00 H new ATOM 55 N ALA A 30 0.356 -1.984 1.994 1.00 0.00 N ATOM 56 CA ALA A 30 1.061 -2.545 0.853 1.00 0.00 C ATOM 57 C ALA A 30 1.691 -1.412 0.041 1.00 0.00 C ATOM 58 O ALA A 30 2.718 -1.605 -0.608 1.00 0.00 O ATOM 59 CB ALA A 30 0.095 -3.391 0.022 1.00 0.00 C ATOM 0 H ALA A 30 -0.646 -1.852 1.854 1.00 0.00 H new ATOM 0 HA ALA A 30 1.867 -3.201 1.184 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.623 -3.812 -0.834 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.302 -4.199 0.636 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.726 -2.766 -0.330 1.00 0.00 H new ATOM 65 N ILE A 31 1.049 -0.255 0.104 1.00 0.00 N ATOM 66 CA ILE A 31 1.533 0.910 -0.619 1.00 0.00 C ATOM 67 C ILE A 31 3.040 1.055 -0.393 1.00 0.00 C ATOM 68 O ILE A 31 3.742 1.634 -1.220 1.00 0.00 O ATOM 69 CB ILE A 31 0.730 2.153 -0.231 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.725 2.031 -0.688 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.394 3.423 -0.766 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.807 1.512 -2.125 1.00 0.00 C ATOM 0 H ILE A 31 0.198 -0.099 0.644 1.00 0.00 H new ATOM 0 HA ILE A 31 1.382 0.784 -1.691 1.00 0.00 H new ATOM 0 HB ILE A 31 0.720 2.228 0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.263 1.356 -0.023 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.214 3.003 -0.620 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.803 4.292 -0.476 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.398 3.512 -0.350 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.455 3.372 -1.853 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.852 1.435 -2.425 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.288 2.202 -2.791 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.339 0.529 -2.184 1.00 0.00 H new ATOM 83 N ILE A 32 3.490 0.518 0.732 1.00 0.00 N ATOM 84 CA ILE A 32 4.901 0.581 1.077 1.00 0.00 C ATOM 85 C ILE A 32 5.729 0.000 -0.070 1.00 0.00 C ATOM 86 O ILE A 32 6.926 0.261 -0.171 1.00 0.00 O ATOM 87 CB ILE A 32 5.153 -0.099 2.425 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.577 0.730 3.574 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.641 -0.394 2.620 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.321 0.447 4.881 1.00 0.00 C ATOM 0 H ILE A 32 2.904 0.038 1.415 1.00 0.00 H new ATOM 0 HA ILE A 32 5.217 1.617 1.204 1.00 0.00 H new ATOM 0 HB ILE A 32 4.632 -1.056 2.427 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.648 1.791 3.333 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.518 0.501 3.697 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.793 -0.877 3.585 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.988 -1.054 1.825 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.204 0.539 2.589 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.892 1.049 5.682 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.227 -0.610 5.131 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.375 0.700 4.762 1.00 0.00 H new ATOM 101 N GLY A 33 5.057 -0.779 -0.907 1.00 0.00 N ATOM 102 CA GLY A 33 5.716 -1.400 -2.043 1.00 0.00 C ATOM 103 C GLY A 33 6.397 -0.349 -2.923 1.00 0.00 C ATOM 104 O GLY A 33 7.203 -0.688 -3.789 1.00 0.00 O ATOM 0 H GLY A 33 4.064 -0.994 -0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.455 -2.119 -1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.987 -1.956 -2.632 1.00 0.00 H new ATOM 108 N LEU A 34 6.050 0.904 -2.671 1.00 0.00 N ATOM 109 CA LEU A 34 6.617 2.006 -3.428 1.00 0.00 C ATOM 110 C LEU A 34 6.406 3.311 -2.660 1.00 0.00 C ATOM 111 O LEU A 34 6.024 4.324 -3.242 1.00 0.00 O ATOM 112 CB LEU A 34 6.046 2.030 -4.848 1.00 0.00 C ATOM 113 CG LEU A 34 7.014 2.460 -5.953 1.00 0.00 C ATOM 114 CD1 LEU A 34 6.753 1.682 -7.244 1.00 0.00 C ATOM 115 CD2 LEU A 34 6.956 3.973 -6.173 1.00 0.00 C ATOM 0 H LEU A 34 5.382 1.181 -1.952 1.00 0.00 H new ATOM 0 HA LEU A 34 7.693 1.874 -3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.674 1.033 -5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.188 2.702 -4.862 1.00 0.00 H new ATOM 0 HG LEU A 34 8.028 2.220 -5.633 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.454 2.007 -8.013 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.885 0.616 -7.059 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.733 1.868 -7.581 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.653 4.253 -6.963 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.945 4.260 -6.462 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.229 4.486 -5.250 1.00 0.00 H new ATOM 126 N MET A 35 6.664 3.244 -1.361 1.00 0.00 N ATOM 127 CA MET A 35 6.507 4.408 -0.505 1.00 0.00 C ATOM 128 C MET A 35 6.895 4.084 0.938 1.00 0.00 C ATOM 129 O MET A 35 7.462 4.924 1.636 1.00 0.00 O ATOM 130 CB MET A 35 5.052 4.882 -0.550 1.00 0.00 C ATOM 131 CG MET A 35 4.912 6.280 0.054 1.00 0.00 C ATOM 132 SD MET A 35 3.516 7.122 -0.673 1.00 0.00 S ATOM 133 CE MET A 35 4.062 8.815 -0.525 1.00 0.00 C ATOM 0 H MET A 35 6.981 2.402 -0.881 1.00 0.00 H new ATOM 0 HA MET A 35 7.166 5.196 -0.870 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.700 4.891 -1.582 1.00 0.00 H new ATOM 0 HB3 MET A 35 4.420 4.181 -0.004 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.781 6.207 1.134 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.823 6.853 -0.119 1.00 0.00 H new ATOM 0 HE1 MET A 35 3.302 9.480 -0.935 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.225 9.054 0.526 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.994 8.946 -1.076 1.00 0.00 H new TER 141 MET A 35