USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (5 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00102 USER MOD Single : A 5 THR OG1 : rot -29:sc= 0.256 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.243 43.883 149.718 1.00 0.00 C HETATM 2 O ACE A 1 -30.516 44.046 150.908 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.809 44.024 149.217 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.486 43.084 148.770 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.761 44.816 148.470 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.155 44.273 150.052 1.00 0.00 H new ATOM 7 N PRO A 2 -31.153 43.583 148.832 1.00 0.00 N ATOM 8 CA PRO A 2 -32.591 43.415 149.173 1.00 0.00 C ATOM 9 C PRO A 2 -32.785 42.584 150.438 1.00 0.00 C ATOM 10 O PRO A 2 -32.658 41.359 150.415 1.00 0.00 O ATOM 11 CB PRO A 2 -33.193 42.698 147.953 1.00 0.00 C ATOM 12 CG PRO A 2 -32.076 42.487 146.973 1.00 0.00 C ATOM 13 CD PRO A 2 -30.910 43.373 147.406 1.00 0.00 C ATOM 0 HA PRO A 2 -33.069 44.373 149.379 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -33.635 41.745 148.245 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.989 43.296 147.508 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -31.775 41.440 146.955 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -32.398 42.744 145.964 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -29.950 42.888 147.230 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -30.897 44.315 146.858 1.00 0.00 H new ATOM 21 N THR A 3 -33.093 43.258 151.541 1.00 0.00 N ATOM 22 CA THR A 3 -33.303 42.571 152.811 1.00 0.00 C ATOM 23 C THR A 3 -32.243 41.493 153.018 1.00 0.00 C ATOM 24 O THR A 3 -32.408 40.355 152.580 1.00 0.00 O ATOM 25 CB THR A 3 -34.693 41.934 152.838 1.00 0.00 C ATOM 26 OG1 THR A 3 -35.636 42.837 152.276 1.00 0.00 O ATOM 27 CG2 THR A 3 -35.085 41.617 154.281 1.00 0.00 C ATOM 0 H THR A 3 -33.202 44.271 151.582 1.00 0.00 H new ATOM 0 HA THR A 3 -33.224 43.302 153.615 1.00 0.00 H new ATOM 0 HB THR A 3 -34.681 41.011 152.258 1.00 0.00 H new ATOM 0 HG1 THR A 3 -36.527 42.430 152.291 1.00 0.00 H new ATOM 0 HG21 THR A 3 -36.076 41.163 154.298 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.361 40.924 154.711 1.00 0.00 H new ATOM 0 HG23 THR A 3 -35.098 42.537 154.865 1.00 0.00 H new ATOM 35 N THR A 4 -31.156 41.861 153.689 1.00 0.00 N ATOM 36 CA THR A 4 -30.075 40.917 153.949 1.00 0.00 C ATOM 37 C THR A 4 -30.315 40.175 155.259 1.00 0.00 C ATOM 38 O THR A 4 -30.647 40.784 156.276 1.00 0.00 O ATOM 39 CB THR A 4 -28.738 41.659 154.016 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.986 41.174 155.120 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.992 43.157 154.185 1.00 0.00 C ATOM 0 H THR A 4 -31.001 42.798 154.060 1.00 0.00 H new ATOM 0 HA THR A 4 -30.047 40.192 153.135 1.00 0.00 H new ATOM 0 HB THR A 4 -28.180 41.491 153.095 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.129 41.646 155.165 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.039 43.684 154.233 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.569 43.526 153.337 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.549 43.330 155.106 1.00 0.00 H new ATOM 49 N THR A 5 -30.144 38.858 155.229 1.00 0.00 N ATOM 50 CA THR A 5 -30.345 38.043 156.422 1.00 0.00 C ATOM 51 C THR A 5 -29.585 36.726 156.305 1.00 0.00 C ATOM 52 O THR A 5 -30.180 35.670 156.086 1.00 0.00 O ATOM 53 CB THR A 5 -31.837 37.759 156.615 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.566 38.972 156.503 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.067 37.149 157.999 1.00 0.00 C ATOM 0 H THR A 5 -29.869 38.335 154.398 1.00 0.00 H new ATOM 0 HA THR A 5 -29.966 38.593 157.283 1.00 0.00 H new ATOM 0 HB THR A 5 -32.176 37.059 155.851 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.003 39.720 156.793 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.129 36.947 158.136 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.507 36.218 158.084 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.729 37.847 158.765 1.00 0.00 H new ATOM 63 N PRO A 6 -28.289 36.775 156.446 1.00 0.00 N ATOM 64 CA PRO A 6 -27.417 35.573 156.360 1.00 0.00 C ATOM 65 C PRO A 6 -27.507 34.710 157.615 1.00 0.00 C ATOM 66 O PRO A 6 -28.198 35.059 158.572 1.00 0.00 O ATOM 67 CB PRO A 6 -25.999 36.138 156.187 1.00 0.00 C ATOM 68 CG PRO A 6 -26.121 37.634 156.179 1.00 0.00 C ATOM 69 CD PRO A 6 -27.510 37.984 156.706 1.00 0.00 C ATOM 0 HA PRO A 6 -27.714 34.920 155.539 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.351 35.808 156.999 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.553 35.782 155.258 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.349 38.085 156.803 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.984 38.024 155.171 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.487 38.226 157.769 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.928 38.849 156.191 1.00 0.00 H new ATOM 77 N LEU A 7 -26.805 33.581 157.604 1.00 0.00 N ATOM 78 CA LEU A 7 -26.813 32.676 158.747 1.00 0.00 C ATOM 79 C LEU A 7 -25.545 32.850 159.578 1.00 0.00 C ATOM 80 O LEU A 7 -25.239 32.028 160.441 1.00 0.00 O ATOM 81 CB LEU A 7 -26.916 31.228 158.266 1.00 0.00 C ATOM 82 CG LEU A 7 -28.246 30.630 158.725 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.422 29.241 158.108 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.252 30.513 160.251 1.00 0.00 C ATOM 0 H LEU A 7 -26.227 33.273 156.822 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.676 32.914 159.369 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.844 31.189 157.179 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.086 30.642 158.662 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.064 31.276 158.405 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.370 28.815 158.435 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.417 29.322 157.021 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.604 28.595 158.427 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.200 30.087 160.580 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.434 29.867 160.570 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.127 31.502 160.692 1.00 0.00 H new ATOM 96 N LYS A 8 -24.811 33.926 159.311 1.00 0.00 N ATOM 97 CA LYS A 8 -23.578 34.197 160.039 1.00 0.00 C ATOM 98 C LYS A 8 -23.877 34.931 161.343 1.00 0.00 C ATOM 99 O LYS A 8 -23.757 36.154 161.409 1.00 0.00 O ATOM 100 CB LYS A 8 -22.639 35.044 159.178 1.00 0.00 C ATOM 101 CG LYS A 8 -22.394 34.339 157.843 1.00 0.00 C ATOM 102 CD LYS A 8 -20.890 34.261 157.575 1.00 0.00 C ATOM 103 CE LYS A 8 -20.247 33.277 158.554 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.774 32.074 157.810 1.00 0.00 N ATOM 0 H LYS A 8 -25.047 34.619 158.601 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.098 33.246 160.272 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.075 36.028 159.007 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.694 35.200 159.698 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.823 33.337 157.865 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.890 34.880 157.037 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.709 33.940 156.549 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.439 35.247 157.685 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -19.411 33.752 159.068 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -20.967 32.985 159.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.337 31.404 158.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.581 31.617 157.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.074 32.360 157.096 1.00 0.00 H new HETATM 118 N NH2 A 9 -24.259 34.252 162.390 1.00 0.00 N TER 121 NH2 A 9