USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 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 170:sc= -1.16! USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.582 USER MOD Single : A 8 LYS NZ :NH3+ 140:sc= -1.43 (180deg=-3.64!) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0901 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.0975 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0298 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.338 -70.706 -40.778 1.00 0.00 C HETATM 2 O ACE A 1 -52.219 -70.920 -41.611 1.00 0.00 O HETATM 3 CH3 ACE A 1 -50.256 -69.662 -41.033 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.298 -68.897 -40.257 1.00 0.00 H new HETATM 0 H2 ACE A 1 -49.277 -70.141 -41.018 1.00 0.00 H new HETATM 0 H3 ACE A 1 -50.418 -69.200 -42.007 1.00 0.00 H new ATOM 7 N PRO A 2 -51.282 -71.352 -39.646 1.00 0.00 N ATOM 8 CA PRO A 2 -52.267 -72.398 -39.259 1.00 0.00 C ATOM 9 C PRO A 2 -53.702 -71.971 -39.560 1.00 0.00 C ATOM 10 O PRO A 2 -54.045 -70.794 -39.453 1.00 0.00 O ATOM 11 CB PRO A 2 -52.059 -72.582 -37.747 1.00 0.00 C ATOM 12 CG PRO A 2 -50.970 -71.635 -37.336 1.00 0.00 C ATOM 13 CD PRO A 2 -50.273 -71.156 -38.607 1.00 0.00 C ATOM 0 HA PRO A 2 -52.115 -73.319 -39.821 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -52.979 -72.371 -37.203 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.782 -73.611 -37.518 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.384 -70.791 -36.785 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -50.261 -72.131 -36.674 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.974 -70.111 -38.531 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.370 -71.732 -38.811 1.00 0.00 H new ATOM 21 N THR A 3 -54.534 -72.936 -39.936 1.00 0.00 N ATOM 22 CA THR A 3 -55.930 -72.649 -40.250 1.00 0.00 C ATOM 23 C THR A 3 -56.816 -72.909 -39.036 1.00 0.00 C ATOM 24 O THR A 3 -57.881 -72.309 -38.893 1.00 0.00 O ATOM 25 CB THR A 3 -56.393 -73.520 -41.419 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.641 -74.714 -41.417 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.151 -72.787 -42.740 1.00 0.00 C ATOM 0 H THR A 3 -54.270 -73.917 -40.031 1.00 0.00 H new ATOM 0 HA THR A 3 -56.012 -71.598 -40.527 1.00 0.00 H new ATOM 0 HB THR A 3 -57.456 -73.736 -41.314 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.483 -73.412 -43.569 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.710 -71.851 -42.745 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.087 -72.575 -42.849 1.00 0.00 H new ATOM 34 N THR A 4 -56.369 -73.808 -38.165 1.00 0.00 N ATOM 35 CA THR A 4 -57.130 -74.141 -36.967 1.00 0.00 C ATOM 36 C THR A 4 -56.709 -73.252 -35.802 1.00 0.00 C ATOM 37 O THR A 4 -56.369 -72.085 -35.989 1.00 0.00 O ATOM 38 CB THR A 4 -56.910 -75.610 -36.597 1.00 0.00 C ATOM 39 OG1 THR A 4 -56.755 -76.376 -37.784 1.00 0.00 O ATOM 40 CG2 THR A 4 -58.114 -76.126 -35.808 1.00 0.00 C ATOM 0 H THR A 4 -55.490 -74.316 -38.265 1.00 0.00 H new ATOM 0 HA THR A 4 -58.187 -73.975 -37.174 1.00 0.00 H new ATOM 0 HB THR A 4 -56.013 -75.701 -35.985 1.00 0.00 H new ATOM 0 HG1 THR A 4 -56.451 -77.279 -37.553 1.00 0.00 H new ATOM 0 HG21 THR A 4 -57.956 -77.172 -35.545 1.00 0.00 H new ATOM 0 HG22 THR A 4 -58.232 -75.537 -34.898 1.00 0.00 H new ATOM 0 HG23 THR A 4 -59.013 -76.037 -36.417 1.00 0.00 H new ATOM 48 N THR A 5 -56.733 -73.814 -34.596 1.00 0.00 N ATOM 49 CA THR A 5 -56.351 -73.062 -33.406 1.00 0.00 C ATOM 50 C THR A 5 -55.987 -74.010 -32.268 1.00 0.00 C ATOM 51 O THR A 5 -56.401 -75.169 -32.254 1.00 0.00 O ATOM 52 CB THR A 5 -57.503 -72.154 -32.969 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.620 -72.190 -31.553 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.806 -72.640 -33.604 1.00 0.00 C ATOM 0 H THR A 5 -57.011 -74.779 -34.418 1.00 0.00 H new ATOM 0 HA THR A 5 -55.481 -72.452 -33.648 1.00 0.00 H new ATOM 0 HB THR A 5 -57.304 -71.132 -33.291 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.356 -71.608 -31.271 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.626 -71.993 -33.292 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.714 -72.612 -34.690 1.00 0.00 H new ATOM 0 HG23 THR A 5 -59.008 -73.662 -33.283 1.00 0.00 H new ATOM 62 N PRO A 6 -55.223 -73.535 -31.323 1.00 0.00 N ATOM 63 CA PRO A 6 -54.783 -74.342 -30.153 1.00 0.00 C ATOM 64 C PRO A 6 -55.930 -75.153 -29.556 1.00 0.00 C ATOM 65 O PRO A 6 -57.096 -74.933 -29.882 1.00 0.00 O ATOM 66 CB PRO A 6 -54.265 -73.305 -29.144 1.00 0.00 C ATOM 67 CG PRO A 6 -54.434 -71.955 -29.777 1.00 0.00 C ATOM 68 CD PRO A 6 -54.693 -72.174 -31.266 1.00 0.00 C ATOM 0 HA PRO A 6 -54.025 -75.074 -30.432 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.822 -73.365 -28.209 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.218 -73.490 -28.904 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -55.264 -71.418 -29.319 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -53.541 -71.348 -29.629 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -55.405 -71.449 -31.661 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -53.779 -72.074 -31.851 1.00 0.00 H new ATOM 76 N LEU A 7 -55.589 -76.092 -28.678 1.00 0.00 N ATOM 77 CA LEU A 7 -56.598 -76.930 -28.041 1.00 0.00 C ATOM 78 C LEU A 7 -56.018 -77.631 -26.817 1.00 0.00 C ATOM 79 O LEU A 7 -55.389 -78.683 -26.931 1.00 0.00 O ATOM 80 CB LEU A 7 -57.112 -77.975 -29.034 1.00 0.00 C ATOM 81 CG LEU A 7 -58.446 -78.536 -28.541 1.00 0.00 C ATOM 82 CD1 LEU A 7 -59.596 -77.778 -29.209 1.00 0.00 C ATOM 83 CD2 LEU A 7 -58.539 -80.020 -28.899 1.00 0.00 C ATOM 0 H LEU A 7 -54.630 -76.290 -28.394 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.424 -76.293 -27.724 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.237 -77.525 -30.019 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.384 -78.780 -29.140 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.512 -78.418 -27.459 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.547 -78.177 -28.858 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -59.531 -76.720 -28.955 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -59.530 -77.896 -30.291 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.490 -80.420 -28.548 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -58.473 -80.138 -29.981 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -57.720 -80.561 -28.424 1.00 0.00 H new ATOM 95 N LYS A 8 -56.233 -77.040 -25.646 1.00 0.00 N ATOM 96 CA LYS A 8 -55.726 -77.617 -24.406 1.00 0.00 C ATOM 97 C LYS A 8 -56.543 -77.128 -23.214 1.00 0.00 C ATOM 98 O LYS A 8 -56.532 -77.754 -22.155 1.00 0.00 O ATOM 99 CB LYS A 8 -54.258 -77.232 -24.213 1.00 0.00 C ATOM 100 CG LYS A 8 -54.160 -75.740 -23.887 1.00 0.00 C ATOM 101 CD LYS A 8 -52.797 -75.208 -24.334 1.00 0.00 C ATOM 102 CE LYS A 8 -51.686 -76.014 -23.660 1.00 0.00 C ATOM 103 NZ LYS A 8 -51.362 -77.208 -24.491 1.00 0.00 N ATOM 0 H LYS A 8 -56.751 -76.169 -25.530 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.812 -78.702 -24.470 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -53.820 -77.821 -23.407 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -53.691 -77.456 -25.116 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.958 -75.194 -24.390 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.291 -75.582 -22.817 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -52.705 -75.279 -25.418 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -52.704 -74.153 -24.074 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -50.798 -75.394 -23.534 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -52.001 -76.326 -22.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -50.333 -77.358 -24.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -51.831 -78.046 -24.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -51.695 -77.055 -25.464 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.255 -76.041 -23.326 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.413 -76.211 -41.670 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.410 -75.726 -40.806 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.478 -76.888 -40.454 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.453 -76.443 -39.519 1.00 0.00 N HETATM 125 C3 A2G A 10 -54.831 -77.417 -41.735 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.113 -78.607 -41.446 1.00 0.00 O HETATM 127 C4 A2G A 10 -55.916 -77.716 -42.771 1.00 0.00 C HETATM 128 O4 A2G A 10 -56.685 -78.830 -42.342 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.827 -76.495 -42.921 1.00 0.00 C HETATM 130 C6 A2G A 10 -57.939 -76.802 -43.926 1.00 0.00 C HETATM 131 O6 A2G A 10 -57.367 -77.270 -45.138 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.281 -77.048 -38.348 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.963 -78.006 -37.983 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.237 -76.435 -37.421 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.371 -78.530 -41.709 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -54.689 -79.384 -41.605 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.857 -75.653 -39.767 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.264 -76.447 -37.911 1.00 0.00 H new HETATM 0 H8A A2G A 10 -53.515 -75.407 -37.190 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.186 -77.013 -36.498 1.00 0.00 H new HETATM 0 H6 A2G A 10 -58.532 -75.907 -44.113 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.243 -75.644 -43.271 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.451 -77.943 -43.730 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.147 -76.666 -42.132 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.052 -77.685 -39.982 1.00 0.00 H new HETATM 0 H15 A2G A 10 -58.080 -77.468 -45.781 1.00 0.00 H new HETATM 0 H14 A2G A 10 -58.616 -77.552 -43.517 1.00 0.00 H new