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= -0.388 USER MOD Single : A 8 LYS NZ :NH3+ -127:sc= -1.55 (180deg=-3.72!) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0697 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.0805 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0659 USER MOD Single : A 11 A2G O3 : rot 93:sc= 0.0458 USER MOD Single : A 11 A2G O4 : rot 122:sc= 1.18 USER MOD Single : A 11 A2G O6 : rot 48:sc= 1.02 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.963 -53.247 -19.048 1.00 0.00 C HETATM 2 O ACE A 1 -0.125 -53.456 -18.172 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.288 -52.567 -18.719 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.377 -51.646 -19.295 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.112 -53.234 -18.971 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.323 -52.334 -17.655 1.00 0.00 H new ATOM 7 N PRO A 2 -0.767 -53.590 -20.292 1.00 0.00 N ATOM 8 CA PRO A 2 0.475 -54.261 -20.761 1.00 0.00 C ATOM 9 C PRO A 2 1.730 -53.611 -20.183 1.00 0.00 C ATOM 10 O PRO A 2 1.675 -52.507 -19.641 1.00 0.00 O ATOM 11 CB PRO A 2 0.439 -54.110 -22.291 1.00 0.00 C ATOM 12 CG PRO A 2 -0.816 -53.359 -22.628 1.00 0.00 C ATOM 13 CD PRO A 2 -1.709 -53.376 -21.389 1.00 0.00 C ATOM 0 HA PRO A 2 0.514 -55.302 -20.440 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.318 -53.572 -22.646 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.446 -55.087 -22.775 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.583 -52.335 -22.919 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.325 -53.822 -23.473 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.253 -52.439 -21.274 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.452 -54.172 -21.441 1.00 0.00 H new ATOM 21 N THR A 3 2.857 -54.304 -20.303 1.00 0.00 N ATOM 22 CA THR A 3 4.119 -53.785 -19.788 1.00 0.00 C ATOM 23 C THR A 3 5.271 -54.159 -20.715 1.00 0.00 C ATOM 24 O THR A 3 5.063 -54.767 -21.765 1.00 0.00 O ATOM 25 CB THR A 3 4.384 -54.347 -18.389 1.00 0.00 C ATOM 26 OG1 THR A 3 4.452 -55.754 -18.475 1.00 0.00 O ATOM 27 CG2 THR A 3 3.238 -53.965 -17.451 1.00 0.00 C ATOM 0 H THR A 3 2.923 -55.219 -20.749 1.00 0.00 H new ATOM 0 HA THR A 3 4.048 -52.699 -19.735 1.00 0.00 H new ATOM 0 HB THR A 3 5.319 -53.941 -18.002 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.432 -54.368 -16.457 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.161 -52.879 -17.394 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.303 -54.376 -17.833 1.00 0.00 H new ATOM 34 N THR A 4 6.486 -53.793 -20.320 1.00 0.00 N ATOM 35 CA THR A 4 7.664 -54.096 -21.124 1.00 0.00 C ATOM 36 C THR A 4 8.805 -54.586 -20.239 1.00 0.00 C ATOM 37 O THR A 4 8.873 -54.253 -19.056 1.00 0.00 O ATOM 38 CB THR A 4 8.109 -52.848 -21.890 1.00 0.00 C ATOM 39 OG1 THR A 4 8.466 -51.851 -20.958 1.00 0.00 O ATOM 40 CG2 THR A 4 6.956 -52.329 -22.751 1.00 0.00 C ATOM 0 H THR A 4 6.680 -53.290 -19.454 1.00 0.00 H new ATOM 0 HA THR A 4 7.405 -54.883 -21.832 1.00 0.00 H new ATOM 0 HB THR A 4 8.956 -53.095 -22.530 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.279 -51.441 -23.294 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.657 -53.100 -23.461 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.110 -52.076 -22.112 1.00 0.00 H new ATOM 47 N THR A 5 9.700 -55.378 -20.820 1.00 0.00 N ATOM 48 CA THR A 5 10.833 -55.912 -20.073 1.00 0.00 C ATOM 49 C THR A 5 11.959 -54.885 -20.002 1.00 0.00 C ATOM 50 O THR A 5 12.024 -53.961 -20.813 1.00 0.00 O ATOM 51 CB THR A 5 11.345 -57.189 -20.741 1.00 0.00 C ATOM 52 OG1 THR A 5 12.760 -57.126 -20.858 1.00 0.00 O ATOM 53 CG2 THR A 5 10.722 -57.325 -22.131 1.00 0.00 C ATOM 0 H THR A 5 9.664 -55.663 -21.799 1.00 0.00 H new ATOM 0 HA THR A 5 10.501 -56.141 -19.060 1.00 0.00 H new ATOM 0 HB THR A 5 11.068 -58.052 -20.136 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.090 -57.944 -21.285 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.088 -58.235 -22.606 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.637 -57.374 -22.040 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.997 -56.463 -22.739 1.00 0.00 H new ATOM 61 N PRO A 6 12.840 -55.036 -19.051 1.00 0.00 N ATOM 62 CA PRO A 6 13.988 -54.111 -18.855 1.00 0.00 C ATOM 63 C PRO A 6 14.679 -53.770 -20.172 1.00 0.00 C ATOM 64 O PRO A 6 15.484 -54.549 -20.682 1.00 0.00 O ATOM 65 CB PRO A 6 14.941 -54.874 -17.921 1.00 0.00 C ATOM 66 CG PRO A 6 14.300 -56.199 -17.628 1.00 0.00 C ATOM 67 CD PRO A 6 12.838 -56.107 -18.057 1.00 0.00 C ATOM 0 HA PRO A 6 13.667 -53.155 -18.441 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.914 -55.012 -18.392 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.109 -54.315 -17.001 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.808 -56.998 -18.168 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.374 -56.434 -16.566 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.484 -57.047 -18.481 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.187 -55.872 -17.215 1.00 0.00 H new ATOM 75 N LEU A 7 14.359 -52.601 -20.718 1.00 0.00 N ATOM 76 CA LEU A 7 14.955 -52.167 -21.976 1.00 0.00 C ATOM 77 C LEU A 7 16.403 -51.738 -21.763 1.00 0.00 C ATOM 78 O LEU A 7 16.675 -50.761 -21.066 1.00 0.00 O ATOM 79 CB LEU A 7 14.155 -51.000 -22.558 1.00 0.00 C ATOM 80 CG LEU A 7 14.352 -50.951 -24.074 1.00 0.00 C ATOM 81 CD1 LEU A 7 13.261 -51.779 -24.757 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.264 -49.500 -24.552 1.00 0.00 C ATOM 0 H LEU A 7 13.695 -51.942 -20.312 1.00 0.00 H new ATOM 0 HA LEU A 7 14.935 -53.004 -22.674 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.097 -51.117 -22.322 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.480 -50.062 -22.108 1.00 0.00 H new ATOM 0 HG LEU A 7 15.330 -51.359 -24.327 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.401 -51.744 -25.837 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.322 -52.813 -24.416 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.282 -51.370 -24.505 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.404 -49.464 -25.632 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.285 -49.092 -24.299 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.040 -48.909 -24.065 1.00 0.00 H new ATOM 94 N LYS A 8 17.329 -52.476 -22.368 1.00 0.00 N ATOM 95 CA LYS A 8 18.747 -52.162 -22.237 1.00 0.00 C ATOM 96 C LYS A 8 19.532 -52.730 -23.415 1.00 0.00 C ATOM 97 O LYS A 8 20.352 -52.032 -24.010 1.00 0.00 O ATOM 98 CB LYS A 8 19.292 -52.743 -20.931 1.00 0.00 C ATOM 99 CG LYS A 8 19.568 -51.608 -19.943 1.00 0.00 C ATOM 100 CD LYS A 8 19.896 -52.194 -18.569 1.00 0.00 C ATOM 101 CE LYS A 8 21.124 -53.100 -18.680 1.00 0.00 C ATOM 102 NZ LYS A 8 20.695 -54.475 -19.061 1.00 0.00 N ATOM 0 H LYS A 8 17.125 -53.289 -22.949 1.00 0.00 H new ATOM 0 HA LYS A 8 18.861 -51.078 -22.228 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.574 -53.444 -20.505 1.00 0.00 H new ATOM 0 HB3 LYS A 8 20.208 -53.302 -21.124 1.00 0.00 H new ATOM 0 HG2 LYS A 8 20.399 -50.998 -20.297 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.699 -50.954 -19.873 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.086 -51.392 -17.856 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.045 -52.761 -18.191 1.00 0.00 H new ATOM 0 HE2 LYS A 8 21.815 -52.704 -19.424 1.00 0.00 H new ATOM 0 HE3 LYS A 8 21.658 -53.124 -17.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.087 -55.161 -18.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.657 -54.531 -19.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 21.041 -54.694 -20.017 1.00 0.00 H new HETATM 116 N NH2 A 9 19.328 -53.964 -23.789 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.147 -56.095 -16.907 1.00 0.00 O HETATM 121 C1 A2G A 10 5.754 -56.247 -18.252 1.00 0.00 C HETATM 122 C2 A2G A 10 5.765 -57.740 -18.586 1.00 0.00 C HETATM 123 N2 A2G A 10 5.376 -57.946 -19.975 1.00 0.00 N HETATM 124 C3 A2G A 10 4.797 -58.471 -17.653 1.00 0.00 C HETATM 125 O3 A2G A 10 4.908 -59.871 -17.863 1.00 0.00 O HETATM 126 C4 A2G A 10 5.143 -58.147 -16.197 1.00 0.00 C HETATM 127 O4 A2G A 10 6.403 -58.715 -15.873 1.00 0.00 O HETATM 128 C5 A2G A 10 5.204 -56.629 -16.005 1.00 0.00 C HETATM 129 C6 A2G A 10 5.655 -56.308 -14.579 1.00 0.00 C HETATM 130 O6 A2G A 10 5.168 -57.305 -13.693 1.00 0.00 O HETATM 131 C7 A2G A 10 6.188 -58.554 -20.834 1.00 0.00 C HETATM 132 O7 A2G A 10 7.301 -58.975 -20.520 1.00 0.00 O HETATM 133 C8 A2G A 10 5.687 -58.667 -22.270 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.114 -58.074 -16.081 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.583 -60.240 -17.256 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.464 -57.618 -20.294 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.755 -59.232 -22.287 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.514 -57.670 -22.675 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.433 -59.180 -22.876 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.283 -55.328 -14.280 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.218 -56.199 -16.183 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.376 -58.562 -15.544 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.777 -58.148 -17.863 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.771 -58.136 -18.447 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.458 -57.101 -12.779 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.743 -56.264 -14.531 1.00 0.00 H new HETATM 148 O A2G A 11 9.960 -50.673 -22.310 1.00 0.00 O HETATM 149 C1 A2G A 11 9.796 -51.412 -21.121 1.00 0.00 C HETATM 150 C2 A2G A 11 10.148 -50.503 -19.941 1.00 0.00 C HETATM 151 N2 A2G A 11 9.999 -51.230 -18.686 1.00 0.00 N HETATM 152 C3 A2G A 11 9.226 -49.283 -19.955 1.00 0.00 C HETATM 153 O3 A2G A 11 9.628 -48.373 -18.943 1.00 0.00 O HETATM 154 C4 A2G A 11 9.309 -48.597 -21.320 1.00 0.00 C HETATM 155 O4 A2G A 11 10.609 -48.053 -21.498 1.00 0.00 O HETATM 156 C5 A2G A 11 9.030 -49.619 -22.423 1.00 0.00 C HETATM 157 C6 A2G A 11 9.199 -48.960 -23.794 1.00 0.00 C HETATM 158 O6 A2G A 11 10.575 -48.701 -24.027 1.00 0.00 O HETATM 159 C7 A2G A 11 11.002 -51.319 -17.819 1.00 0.00 C HETATM 160 O7 A2G A 11 12.103 -50.803 -18.014 1.00 0.00 O HETATM 161 C8 A2G A 11 10.728 -52.121 -16.551 1.00 0.00 C HETATM 0 HO4 A2G A 11 11.013 -48.430 -22.307 1.00 0.00 H new HETATM 0 HO3 A2G A 11 10.244 -47.712 -19.323 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.109 -51.678 -18.470 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.900 -51.668 -16.006 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.470 -53.146 -16.817 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.618 -52.123 -15.922 1.00 0.00 H new HETATM 0 H6 A2G A 11 8.631 -48.031 -23.835 1.00 0.00 H new HETATM 0 H5 A2G A 11 8.012 -49.995 -22.322 1.00 0.00 H new HETATM 0 H4 A2G A 11 8.570 -47.798 -21.370 1.00 0.00 H new HETATM 0 H3 A2G A 11 8.200 -49.601 -19.770 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.184 -50.176 -20.030 1.00 0.00 H new HETATM 0 H15 A2G A 11 11.099 -49.501 -23.812 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.803 -49.611 -24.574 1.00 0.00 H new