USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=4 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 37:sc= 0.129 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.515 USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= -1.16 (180deg=-1.36) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -34.378 45.511 149.596 1.00 0.00 C HETATM 2 O ACE A 1 -33.341 44.989 149.188 1.00 0.00 O HETATM 3 CH3 ACE A 1 -35.370 46.147 148.628 1.00 0.00 C HETATM 0 H1 ACE A 1 -36.334 45.645 148.713 1.00 0.00 H new HETATM 0 H2 ACE A 1 -35.488 47.203 148.870 1.00 0.00 H new HETATM 0 H3 ACE A 1 -34.998 46.048 147.608 1.00 0.00 H new ATOM 7 N PRO A 2 -34.683 45.547 150.864 1.00 0.00 N ATOM 8 CA PRO A 2 -33.813 44.969 151.924 1.00 0.00 C ATOM 9 C PRO A 2 -33.287 43.588 151.541 1.00 0.00 C ATOM 10 O PRO A 2 -34.053 42.631 151.425 1.00 0.00 O ATOM 11 CB PRO A 2 -34.721 44.883 153.161 1.00 0.00 C ATOM 12 CG PRO A 2 -36.066 45.409 152.756 1.00 0.00 C ATOM 13 CD PRO A 2 -35.891 46.145 151.429 1.00 0.00 C ATOM 0 HA PRO A 2 -32.926 45.580 152.093 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -34.799 43.854 153.511 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -34.309 45.469 153.983 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -36.781 44.593 152.650 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -36.460 46.081 153.518 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -36.752 46.004 150.775 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -35.776 47.219 151.578 1.00 0.00 H new ATOM 21 N THR A 3 -31.976 43.492 151.346 1.00 0.00 N ATOM 22 CA THR A 3 -31.359 42.223 150.976 1.00 0.00 C ATOM 23 C THR A 3 -30.954 41.441 152.222 1.00 0.00 C ATOM 24 O THR A 3 -30.421 42.008 153.177 1.00 0.00 O ATOM 25 CB THR A 3 -30.126 42.476 150.107 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.954 42.301 150.890 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.169 43.903 149.558 1.00 0.00 C ATOM 0 H THR A 3 -31.324 44.271 151.437 1.00 0.00 H new ATOM 0 HA THR A 3 -32.086 41.637 150.413 1.00 0.00 H new ATOM 0 HB THR A 3 -30.116 41.771 149.275 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.163 42.461 150.335 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.290 44.081 148.939 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.069 44.035 148.957 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.179 44.611 150.386 1.00 0.00 H new ATOM 35 N THR A 4 -31.210 40.138 152.206 1.00 0.00 N ATOM 36 CA THR A 4 -30.868 39.287 153.340 1.00 0.00 C ATOM 37 C THR A 4 -29.450 38.745 153.194 1.00 0.00 C ATOM 38 O THR A 4 -28.726 39.113 152.269 1.00 0.00 O ATOM 39 CB THR A 4 -31.855 38.122 153.437 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.662 37.440 154.667 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.622 37.156 152.273 1.00 0.00 C ATOM 0 H THR A 4 -31.650 39.650 151.426 1.00 0.00 H new ATOM 0 HA THR A 4 -30.924 39.886 154.249 1.00 0.00 H new ATOM 0 HB THR A 4 -32.875 38.505 153.391 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.447 38.088 155.370 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.325 36.326 152.342 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.772 37.681 151.329 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.603 36.772 152.317 1.00 0.00 H new ATOM 49 N THR A 5 -29.060 37.868 154.113 1.00 0.00 N ATOM 50 CA THR A 5 -27.726 37.281 154.077 1.00 0.00 C ATOM 51 C THR A 5 -27.702 35.956 154.834 1.00 0.00 C ATOM 52 O THR A 5 -28.554 35.700 155.685 1.00 0.00 O ATOM 53 CB THR A 5 -26.713 38.245 154.699 1.00 0.00 C ATOM 54 OG1 THR A 5 -25.825 37.520 155.538 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.451 39.300 155.524 1.00 0.00 C ATOM 0 H THR A 5 -29.644 37.550 154.886 1.00 0.00 H new ATOM 0 HA THR A 5 -27.459 37.097 153.036 1.00 0.00 H new ATOM 0 HB THR A 5 -26.146 38.737 153.909 1.00 0.00 H new ATOM 0 HG1 THR A 5 -25.175 38.136 155.936 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.729 39.986 155.967 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.132 39.856 154.879 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.019 38.811 156.315 1.00 0.00 H new ATOM 63 N PRO A 6 -26.745 35.121 154.537 1.00 0.00 N ATOM 64 CA PRO A 6 -26.596 33.793 155.189 1.00 0.00 C ATOM 65 C PRO A 6 -26.782 33.874 156.702 1.00 0.00 C ATOM 66 O PRO A 6 -26.912 34.963 157.263 1.00 0.00 O ATOM 67 CB PRO A 6 -25.166 33.350 154.838 1.00 0.00 C ATOM 68 CG PRO A 6 -24.561 34.442 154.007 1.00 0.00 C ATOM 69 CD PRO A 6 -25.696 35.352 153.544 1.00 0.00 C ATOM 0 HA PRO A 6 -27.353 33.089 154.842 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.581 33.184 155.742 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.178 32.409 154.289 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -23.831 35.006 154.588 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.032 34.023 153.151 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.388 36.397 153.521 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.031 35.096 152.539 1.00 0.00 H new ATOM 77 N LEU A 7 -26.793 32.717 157.356 1.00 0.00 N ATOM 78 CA LEU A 7 -26.964 32.671 158.803 1.00 0.00 C ATOM 79 C LEU A 7 -25.799 33.366 159.502 1.00 0.00 C ATOM 80 O LEU A 7 -24.905 33.905 158.852 1.00 0.00 O ATOM 81 CB LEU A 7 -27.049 31.217 159.272 1.00 0.00 C ATOM 82 CG LEU A 7 -28.499 30.739 159.194 1.00 0.00 C ATOM 83 CD1 LEU A 7 -29.014 30.901 157.762 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.572 29.264 159.596 1.00 0.00 C ATOM 0 H LEU A 7 -26.686 31.805 156.911 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.888 33.190 159.058 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.413 30.586 158.651 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.681 31.132 160.295 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.113 31.332 159.871 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.048 30.560 157.706 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.962 31.951 157.473 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.399 30.308 157.085 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.606 28.923 159.541 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.957 28.671 158.918 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.205 29.146 160.616 1.00 0.00 H new ATOM 96 N LYS A 8 -25.818 33.349 160.831 1.00 0.00 N ATOM 97 CA LYS A 8 -24.759 33.981 161.609 1.00 0.00 C ATOM 98 C LYS A 8 -24.653 33.340 162.989 1.00 0.00 C ATOM 99 O LYS A 8 -24.059 33.918 163.899 1.00 0.00 O ATOM 100 CB LYS A 8 -25.043 35.476 161.759 1.00 0.00 C ATOM 101 CG LYS A 8 -23.721 36.241 161.852 1.00 0.00 C ATOM 102 CD LYS A 8 -24.004 37.728 162.070 1.00 0.00 C ATOM 103 CE LYS A 8 -22.696 38.515 161.984 1.00 0.00 C ATOM 104 NZ LYS A 8 -21.544 37.570 162.017 1.00 0.00 N ATOM 0 H LYS A 8 -26.550 32.908 161.388 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.815 33.842 161.083 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -25.623 35.834 160.908 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -25.642 35.655 162.652 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.120 35.850 162.673 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.143 36.100 160.939 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -24.708 38.089 161.320 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -24.470 37.881 163.044 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -22.672 39.102 161.066 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -22.627 39.218 162.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -20.654 38.107 161.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -21.584 37.005 162.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -21.590 36.938 161.192 1.00 0.00 H new HETATM 118 N NH2 A 9 -25.195 32.172 163.200 1.00 0.00 N TER 121 NH2 A 9