USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 180:sc= -0.402 USER MOD Single : A 8 LYS NZ :NH3+ -114:sc= -1.12 (180deg=-3.1!) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.0518 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0557 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0546 USER MOD Single : A 11 A2G O3 : rot 93:sc= 0.0721 USER MOD Single : A 11 A2G O4 : rot 128:sc= 0.274 USER MOD Single : A 11 A2G O6 : rot 20:sc= 0.747 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.751 -54.724 -18.958 1.00 0.00 C HETATM 2 O ACE A 1 1.935 -55.046 -19.068 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.138 -55.364 -17.897 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.519 -54.592 -17.228 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.974 -55.871 -18.380 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.442 -56.087 -17.324 1.00 0.00 H new ATOM 7 N PRO A 2 0.201 -53.829 -19.732 1.00 0.00 N ATOM 8 CA PRO A 2 0.944 -53.122 -20.809 1.00 0.00 C ATOM 9 C PRO A 2 2.317 -52.649 -20.341 1.00 0.00 C ATOM 10 O PRO A 2 2.472 -51.516 -19.886 1.00 0.00 O ATOM 11 CB PRO A 2 0.048 -51.926 -21.171 1.00 0.00 C ATOM 12 CG PRO A 2 -1.161 -51.999 -20.285 1.00 0.00 C ATOM 13 CD PRO A 2 -1.193 -53.395 -19.665 1.00 0.00 C ATOM 0 HA PRO A 2 1.139 -53.776 -21.659 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.580 -50.986 -21.021 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.241 -51.965 -22.221 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.114 -51.236 -19.508 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.069 -51.814 -20.859 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.557 -53.370 -18.638 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.849 -54.066 -20.219 1.00 0.00 H new ATOM 21 N THR A 3 3.310 -53.526 -20.456 1.00 0.00 N ATOM 22 CA THR A 3 4.667 -53.185 -20.042 1.00 0.00 C ATOM 23 C THR A 3 5.688 -53.825 -20.977 1.00 0.00 C ATOM 24 O THR A 3 5.345 -54.675 -21.800 1.00 0.00 O ATOM 25 CB THR A 3 4.912 -53.666 -18.610 1.00 0.00 C ATOM 26 OG1 THR A 3 4.698 -55.059 -18.559 1.00 0.00 O ATOM 27 CG2 THR A 3 3.932 -52.980 -17.657 1.00 0.00 C ATOM 0 H THR A 3 3.203 -54.469 -20.829 1.00 0.00 H new ATOM 0 HA THR A 3 4.779 -52.102 -20.086 1.00 0.00 H new ATOM 0 HB THR A 3 5.933 -53.425 -18.314 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.111 -53.326 -16.639 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.075 -51.900 -17.703 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.910 -53.224 -17.948 1.00 0.00 H new ATOM 34 N THR A 4 6.944 -53.411 -20.846 1.00 0.00 N ATOM 35 CA THR A 4 8.007 -53.951 -21.685 1.00 0.00 C ATOM 36 C THR A 4 8.846 -54.958 -20.905 1.00 0.00 C ATOM 37 O THR A 4 8.845 -54.961 -19.674 1.00 0.00 O ATOM 38 CB THR A 4 8.905 -52.817 -22.187 1.00 0.00 C ATOM 39 OG1 THR A 4 8.859 -51.760 -21.253 1.00 0.00 O ATOM 40 CG2 THR A 4 8.392 -52.307 -23.534 1.00 0.00 C ATOM 0 H THR A 4 7.249 -52.709 -20.172 1.00 0.00 H new ATOM 0 HA THR A 4 7.550 -54.456 -22.536 1.00 0.00 H new ATOM 0 HB THR A 4 9.925 -53.182 -22.303 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.035 -51.500 -23.886 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.401 -53.121 -24.259 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.374 -51.936 -23.419 1.00 0.00 H new ATOM 47 N THR A 5 9.560 -55.814 -21.630 1.00 0.00 N ATOM 48 CA THR A 5 10.399 -56.823 -20.995 1.00 0.00 C ATOM 49 C THR A 5 11.744 -56.225 -20.591 1.00 0.00 C ATOM 50 O THR A 5 12.157 -55.189 -21.113 1.00 0.00 O ATOM 51 CB THR A 5 10.628 -57.993 -21.955 1.00 0.00 C ATOM 52 OG1 THR A 5 12.009 -58.326 -21.972 1.00 0.00 O ATOM 53 CG2 THR A 5 10.179 -57.595 -23.363 1.00 0.00 C ATOM 0 H THR A 5 9.574 -55.829 -22.650 1.00 0.00 H new ATOM 0 HA THR A 5 9.889 -57.181 -20.101 1.00 0.00 H new ATOM 0 HB THR A 5 10.050 -58.855 -21.622 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.157 -59.076 -22.585 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.342 -58.428 -24.046 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.119 -57.340 -23.348 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.755 -56.733 -23.698 1.00 0.00 H new ATOM 61 N PRO A 6 12.422 -56.859 -19.675 1.00 0.00 N ATOM 62 CA PRO A 6 13.745 -56.392 -19.177 1.00 0.00 C ATOM 63 C PRO A 6 14.663 -55.956 -20.317 1.00 0.00 C ATOM 64 O PRO A 6 15.281 -56.788 -20.982 1.00 0.00 O ATOM 65 CB PRO A 6 14.329 -57.608 -18.441 1.00 0.00 C ATOM 66 CG PRO A 6 13.321 -58.714 -18.554 1.00 0.00 C ATOM 67 CD PRO A 6 12.005 -58.092 -19.012 1.00 0.00 C ATOM 0 HA PRO A 6 13.646 -55.517 -18.534 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.280 -57.906 -18.883 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.524 -57.369 -17.396 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.657 -59.467 -19.266 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.194 -59.216 -17.595 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.465 -58.751 -19.692 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.342 -57.891 -18.171 1.00 0.00 H new ATOM 75 N LEU A 7 14.747 -54.648 -20.535 1.00 0.00 N ATOM 76 CA LEU A 7 15.591 -54.112 -21.596 1.00 0.00 C ATOM 77 C LEU A 7 15.784 -52.610 -21.421 1.00 0.00 C ATOM 78 O LEU A 7 14.835 -51.835 -21.539 1.00 0.00 O ATOM 79 CB LEU A 7 14.959 -54.393 -22.960 1.00 0.00 C ATOM 80 CG LEU A 7 16.058 -54.562 -24.009 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.424 -54.785 -25.383 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.923 -53.301 -24.047 1.00 0.00 C ATOM 0 H LEU A 7 14.244 -53.944 -19.995 1.00 0.00 H new ATOM 0 HA LEU A 7 16.564 -54.600 -21.541 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.348 -55.294 -22.910 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.297 -53.574 -23.241 1.00 0.00 H new ATOM 0 HG LEU A 7 16.677 -55.422 -23.751 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.208 -54.905 -26.130 1.00 0.00 H new ATOM 0 HD12 LEU A 7 14.806 -55.683 -25.357 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.805 -53.926 -25.642 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.707 -53.420 -24.795 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.303 -52.442 -24.305 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.376 -53.141 -23.069 1.00 0.00 H new ATOM 94 N LYS A 8 17.019 -52.205 -21.141 1.00 0.00 N ATOM 95 CA LYS A 8 17.324 -50.791 -20.952 1.00 0.00 C ATOM 96 C LYS A 8 17.556 -50.109 -22.296 1.00 0.00 C ATOM 97 O LYS A 8 18.423 -50.526 -23.063 1.00 0.00 O ATOM 98 CB LYS A 8 18.571 -50.638 -20.078 1.00 0.00 C ATOM 99 CG LYS A 8 18.672 -49.196 -19.581 1.00 0.00 C ATOM 100 CD LYS A 8 20.071 -48.948 -19.012 1.00 0.00 C ATOM 101 CE LYS A 8 20.338 -49.928 -17.869 1.00 0.00 C ATOM 102 NZ LYS A 8 20.922 -51.184 -18.417 1.00 0.00 N ATOM 0 H LYS A 8 17.819 -52.830 -21.041 1.00 0.00 H new ATOM 0 HA LYS A 8 16.475 -50.318 -20.459 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.521 -51.323 -19.232 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.462 -50.901 -20.648 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.473 -48.504 -20.399 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.919 -49.010 -18.816 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.820 -49.072 -19.794 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.152 -47.922 -18.652 1.00 0.00 H new ATOM 0 HE2 LYS A 8 21.021 -49.482 -17.146 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.411 -50.147 -17.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 20.254 -51.968 -18.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 21.107 -51.066 -19.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 21.813 -51.396 -17.925 1.00 0.00 H new HETATM 116 N NH2 A 9 16.828 -49.079 -22.628 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.300 -55.589 -16.946 1.00 0.00 O HETATM 121 C1 A2G A 10 5.879 -55.776 -18.279 1.00 0.00 C HETATM 122 C2 A2G A 10 5.594 -57.265 -18.486 1.00 0.00 C HETATM 123 N2 A2G A 10 5.161 -57.508 -19.857 1.00 0.00 N HETATM 124 C3 A2G A 10 4.509 -57.710 -17.505 1.00 0.00 C HETATM 125 O3 A2G A 10 4.330 -59.115 -17.601 1.00 0.00 O HETATM 126 C4 A2G A 10 4.929 -57.346 -16.080 1.00 0.00 C HETATM 127 O4 A2G A 10 6.066 -58.112 -15.711 1.00 0.00 O HETATM 128 C5 A2G A 10 5.275 -55.856 -16.015 1.00 0.00 C HETATM 129 C6 A2G A 10 5.781 -55.505 -14.615 1.00 0.00 C HETATM 130 O6 A2G A 10 5.191 -56.380 -13.664 1.00 0.00 O HETATM 131 C7 A2G A 10 5.841 -58.321 -20.659 1.00 0.00 C HETATM 132 O7 A2G A 10 6.861 -58.913 -20.306 1.00 0.00 O HETATM 133 C8 A2G A 10 5.281 -58.503 -22.066 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.881 -57.619 -15.940 1.00 0.00 H new HETATM 0 HO3 A2G A 10 4.960 -59.567 -17.002 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.322 -57.046 -20.207 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.273 -58.914 -22.006 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.250 -57.538 -22.573 1.00 0.00 H new HETATM 0 H8 A2G A 10 5.919 -59.187 -22.626 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.533 -54.471 -14.376 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.388 -55.265 -16.242 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.109 -57.559 -15.394 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.573 -57.207 -17.748 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.504 -57.837 -18.305 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.517 -56.156 -12.767 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.867 -55.589 -14.578 1.00 0.00 H new HETATM 148 O A2G A 11 10.067 -50.087 -22.342 1.00 0.00 O HETATM 149 C1 A2G A 11 10.036 -50.984 -21.255 1.00 0.00 C HETATM 150 C2 A2G A 11 10.076 -50.169 -19.962 1.00 0.00 C HETATM 151 N2 A2G A 11 10.058 -51.059 -18.807 1.00 0.00 N HETATM 152 C3 A2G A 11 8.868 -49.229 -19.923 1.00 0.00 C HETATM 153 O3 A2G A 11 8.975 -48.373 -18.795 1.00 0.00 O HETATM 154 C4 A2G A 11 8.832 -48.386 -21.200 1.00 0.00 C HETATM 155 O4 A2G A 11 9.939 -47.497 -21.212 1.00 0.00 O HETATM 156 C5 A2G A 11 8.900 -49.301 -22.426 1.00 0.00 C HETATM 157 C6 A2G A 11 8.973 -48.452 -23.698 1.00 0.00 C HETATM 158 O6 A2G A 11 10.329 -48.130 -23.976 1.00 0.00 O HETATM 159 C7 A2G A 11 11.005 -50.996 -17.877 1.00 0.00 C HETATM 160 O7 A2G A 11 11.942 -50.201 -17.927 1.00 0.00 O HETATM 161 C8 A2G A 11 10.892 -51.999 -16.734 1.00 0.00 C HETATM 0 HO4 A2G A 11 10.424 -47.590 -22.058 1.00 0.00 H new HETATM 0 HO3 A2G A 11 9.423 -47.542 -19.056 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.306 -51.741 -18.711 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.947 -51.850 -16.212 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.930 -53.012 -17.134 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.718 -51.852 -16.038 1.00 0.00 H new HETATM 0 H6 A2G A 11 8.390 -47.540 -23.573 1.00 0.00 H new HETATM 0 H5 A2G A 11 8.014 -49.935 -22.457 1.00 0.00 H new HETATM 0 H4 A2G A 11 7.904 -47.814 -21.228 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.953 -49.816 -19.852 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.994 -49.582 -19.931 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.917 -48.763 -23.513 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.538 -48.996 -24.536 1.00 0.00 H new