USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.534 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0807 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0947 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0249 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.219 -72.477 -42.784 1.00 0.00 C HETATM 2 O ACE A 1 -53.416 -72.744 -42.894 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.378 -72.132 -44.008 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.966 -71.129 -43.896 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.563 -72.850 -44.104 1.00 0.00 H new HETATM 0 H3 ACE A 1 -52.002 -72.170 -44.901 1.00 0.00 H new ATOM 7 N PRO A 2 -51.613 -72.476 -41.629 1.00 0.00 N ATOM 8 CA PRO A 2 -52.303 -72.793 -40.350 1.00 0.00 C ATOM 9 C PRO A 2 -53.657 -72.096 -40.244 1.00 0.00 C ATOM 10 O PRO A 2 -53.956 -71.179 -41.009 1.00 0.00 O ATOM 11 CB PRO A 2 -51.344 -72.290 -39.260 1.00 0.00 C ATOM 12 CG PRO A 2 -50.152 -71.706 -39.960 1.00 0.00 C ATOM 13 CD PRO A 2 -50.200 -72.170 -41.414 1.00 0.00 C ATOM 0 HA PRO A 2 -52.518 -73.858 -40.263 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.830 -71.541 -38.635 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.044 -73.107 -38.603 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.170 -70.618 -39.904 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.229 -72.034 -39.483 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.849 -71.394 -42.095 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.571 -73.045 -41.577 1.00 0.00 H new ATOM 21 N THR A 3 -54.470 -72.537 -39.289 1.00 0.00 N ATOM 22 CA THR A 3 -55.790 -71.948 -39.092 1.00 0.00 C ATOM 23 C THR A 3 -56.139 -71.901 -37.607 1.00 0.00 C ATOM 24 O THR A 3 -56.162 -70.831 -36.999 1.00 0.00 O ATOM 25 CB THR A 3 -56.845 -72.767 -39.840 1.00 0.00 C ATOM 26 OG1 THR A 3 -56.201 -73.831 -40.506 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.544 -71.886 -40.877 1.00 0.00 C ATOM 0 H THR A 3 -54.241 -73.294 -38.644 1.00 0.00 H new ATOM 0 HA THR A 3 -55.775 -70.931 -39.483 1.00 0.00 H new ATOM 0 HB THR A 3 -57.582 -73.149 -39.133 1.00 0.00 H new ATOM 0 HG21 THR A 3 -58.294 -72.473 -41.407 1.00 0.00 H new ATOM 0 HG22 THR A 3 -58.027 -71.047 -40.376 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.809 -71.509 -41.588 1.00 0.00 H new ATOM 34 N THR A 4 -56.409 -73.068 -37.031 1.00 0.00 N ATOM 35 CA THR A 4 -56.756 -73.148 -35.616 1.00 0.00 C ATOM 36 C THR A 4 -55.506 -73.366 -34.770 1.00 0.00 C ATOM 37 O THR A 4 -54.431 -72.861 -35.091 1.00 0.00 O ATOM 38 CB THR A 4 -57.740 -74.296 -35.384 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.572 -74.443 -36.526 1.00 0.00 O ATOM 40 CG2 THR A 4 -58.602 -73.991 -34.157 1.00 0.00 C ATOM 0 H THR A 4 -56.395 -73.965 -37.517 1.00 0.00 H new ATOM 0 HA THR A 4 -57.221 -72.207 -35.321 1.00 0.00 H new ATOM 0 HB THR A 4 -57.188 -75.220 -35.216 1.00 0.00 H new ATOM 0 HG1 THR A 4 -59.202 -75.179 -36.379 1.00 0.00 H new ATOM 0 HG21 THR A 4 -59.303 -74.809 -33.992 1.00 0.00 H new ATOM 0 HG22 THR A 4 -57.962 -73.879 -33.282 1.00 0.00 H new ATOM 0 HG23 THR A 4 -59.156 -73.067 -34.322 1.00 0.00 H new ATOM 48 N THR A 5 -55.655 -74.123 -33.688 1.00 0.00 N ATOM 49 CA THR A 5 -54.530 -74.402 -32.802 1.00 0.00 C ATOM 50 C THR A 5 -54.810 -75.641 -31.957 1.00 0.00 C ATOM 51 O THR A 5 -55.962 -76.023 -31.756 1.00 0.00 O ATOM 52 CB THR A 5 -54.277 -73.203 -31.886 1.00 0.00 C ATOM 53 OG1 THR A 5 -53.991 -73.665 -30.573 1.00 0.00 O ATOM 54 CG2 THR A 5 -55.517 -72.309 -31.858 1.00 0.00 C ATOM 0 H THR A 5 -56.536 -74.551 -33.405 1.00 0.00 H new ATOM 0 HA THR A 5 -53.646 -74.584 -33.413 1.00 0.00 H new ATOM 0 HB THR A 5 -53.429 -72.630 -32.262 1.00 0.00 H new ATOM 0 HG1 THR A 5 -53.827 -72.898 -29.985 1.00 0.00 H new ATOM 0 HG21 THR A 5 -55.335 -71.455 -31.205 1.00 0.00 H new ATOM 0 HG22 THR A 5 -55.733 -71.955 -32.866 1.00 0.00 H new ATOM 0 HG23 THR A 5 -56.368 -72.878 -31.483 1.00 0.00 H new ATOM 62 N PRO A 6 -53.776 -76.267 -31.463 1.00 0.00 N ATOM 63 CA PRO A 6 -53.893 -77.489 -30.624 1.00 0.00 C ATOM 64 C PRO A 6 -54.989 -77.357 -29.570 1.00 0.00 C ATOM 65 O PRO A 6 -55.427 -76.251 -29.252 1.00 0.00 O ATOM 66 CB PRO A 6 -52.514 -77.633 -29.960 1.00 0.00 C ATOM 67 CG PRO A 6 -51.673 -76.487 -30.444 1.00 0.00 C ATOM 68 CD PRO A 6 -52.380 -75.876 -31.651 1.00 0.00 C ATOM 0 HA PRO A 6 -54.168 -78.359 -31.220 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -52.605 -77.613 -28.874 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -52.056 -78.586 -30.224 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -51.548 -75.744 -29.656 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -50.676 -76.832 -30.718 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -52.267 -74.792 -31.676 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -51.978 -76.260 -32.589 1.00 0.00 H new ATOM 76 N LEU A 7 -55.428 -78.491 -29.033 1.00 0.00 N ATOM 77 CA LEU A 7 -56.473 -78.489 -28.017 1.00 0.00 C ATOM 78 C LEU A 7 -55.910 -78.050 -26.669 1.00 0.00 C ATOM 79 O LEU A 7 -55.226 -78.818 -25.993 1.00 0.00 O ATOM 80 CB LEU A 7 -57.079 -79.889 -27.888 1.00 0.00 C ATOM 81 CG LEU A 7 -58.596 -79.806 -28.061 1.00 0.00 C ATOM 82 CD1 LEU A 7 -59.198 -81.209 -27.960 1.00 0.00 C ATOM 83 CD2 LEU A 7 -59.186 -78.920 -26.962 1.00 0.00 C ATOM 0 H LEU A 7 -55.079 -79.416 -29.282 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.247 -77.785 -28.321 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.652 -80.552 -28.640 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.836 -80.314 -26.914 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.828 -79.380 -29.037 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.279 -81.151 -28.083 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -58.777 -81.842 -28.741 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -58.967 -81.635 -26.984 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.267 -78.860 -27.084 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -58.954 -79.347 -25.986 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -58.757 -77.920 -27.031 1.00 0.00 H new ATOM 95 N LYS A 8 -56.201 -76.811 -26.287 1.00 0.00 N ATOM 96 CA LYS A 8 -55.717 -76.281 -25.017 1.00 0.00 C ATOM 97 C LYS A 8 -56.636 -76.704 -23.875 1.00 0.00 C ATOM 98 O LYS A 8 -56.175 -76.918 -22.753 1.00 0.00 O ATOM 99 CB LYS A 8 -55.651 -74.754 -25.081 1.00 0.00 C ATOM 100 CG LYS A 8 -55.097 -74.211 -23.762 1.00 0.00 C ATOM 101 CD LYS A 8 -56.192 -73.435 -23.029 1.00 0.00 C ATOM 102 CE LYS A 8 -56.514 -72.154 -23.800 1.00 0.00 C ATOM 103 NZ LYS A 8 -56.088 -70.972 -22.998 1.00 0.00 N ATOM 0 H LYS A 8 -56.765 -76.160 -26.833 1.00 0.00 H new ATOM 0 HA LYS A 8 -54.720 -76.681 -24.834 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -55.017 -74.441 -25.910 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -56.644 -74.344 -25.267 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.740 -75.032 -23.140 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.243 -73.562 -23.954 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -57.087 -74.050 -22.935 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -55.865 -73.191 -22.018 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -56.002 -72.158 -24.762 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -57.583 -72.100 -24.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -56.307 -70.100 -23.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -56.596 -70.967 -22.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -55.064 -71.023 -22.822 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.915 -76.840 -24.094 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.641 -74.425 -42.243 1.00 0.00 O HETATM 122 C1 A2G A 10 -57.182 -74.741 -40.948 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.555 -76.137 -40.990 1.00 0.00 C HETATM 124 N2 A2G A 10 -56.110 -76.527 -39.658 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.371 -76.125 -41.958 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.900 -77.452 -42.145 1.00 0.00 O HETATM 127 C4 A2G A 10 -55.817 -75.548 -43.303 1.00 0.00 C HETATM 128 O4 A2G A 10 -56.711 -76.453 -43.934 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.523 -74.210 -43.074 1.00 0.00 C HETATM 130 C6 A2G A 10 -57.007 -73.647 -44.412 1.00 0.00 C HETATM 131 O6 A2G A 10 -55.933 -73.648 -45.342 1.00 0.00 O HETATM 132 C7 A2G A 10 -56.525 -77.660 -39.099 1.00 0.00 C HETATM 133 O7 A2G A 10 -57.296 -78.439 -39.659 1.00 0.00 O HETATM 134 C8 A2G A 10 -56.043 -77.926 -37.677 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.632 -76.228 -43.688 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.335 -77.846 -42.930 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -55.469 -75.921 -39.146 1.00 0.00 H new HETATM 0 H8B A2G A 10 -54.954 -77.966 -37.664 1.00 0.00 H new HETATM 0 H8A A2G A 10 -56.385 -77.125 -37.021 1.00 0.00 H new HETATM 0 H8 A2G A 10 -56.446 -78.877 -37.328 1.00 0.00 H new HETATM 0 H6 A2G A 10 -57.385 -72.633 -44.277 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.831 -73.507 -42.610 1.00 0.00 H new HETATM 0 H4 A2G A 10 -54.946 -75.395 -43.940 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.571 -75.509 -41.546 1.00 0.00 H new HETATM 0 H2 A2G A 10 -57.297 -76.859 -41.331 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.243 -73.289 -46.200 1.00 0.00 H new HETATM 0 H14 A2G A 10 -57.833 -74.247 -44.794 1.00 0.00 H new