USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.424 1.066 7.747 1.00 0.00 N ATOM 2 CA GLY A 1 1.712 0.468 7.441 1.00 0.00 C ATOM 3 C GLY A 1 2.004 0.531 5.940 1.00 0.00 C ATOM 4 O GLY A 1 2.889 1.267 5.506 1.00 0.00 O ATOM 0 H1 GLY A 1 0.250 1.011 8.771 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.424 2.062 7.449 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.326 0.554 7.240 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.498 0.987 7.990 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.723 -0.570 7.774 1.00 0.00 H new ATOM 8 N GLY A 2 1.241 -0.250 5.189 1.00 0.00 N ATOM 9 CA GLY A 2 1.406 -0.291 3.746 1.00 0.00 C ATOM 10 C GLY A 2 1.854 -1.680 3.285 1.00 0.00 C ATOM 11 O GLY A 2 3.049 -1.935 3.141 1.00 0.00 O ATOM 0 H GLY A 2 0.508 -0.859 5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.466 -0.029 3.261 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.141 0.453 3.439 1.00 0.00 H new ATOM 15 N SER A 3 0.871 -2.541 3.067 1.00 0.00 N ATOM 16 CA SER A 3 1.149 -3.897 2.626 1.00 0.00 C ATOM 17 C SER A 3 1.801 -3.875 1.241 1.00 0.00 C ATOM 18 O SER A 3 2.806 -4.546 1.013 1.00 0.00 O ATOM 19 CB SER A 3 -0.127 -4.740 2.598 1.00 0.00 C ATOM 20 OG SER A 3 -0.379 -5.370 3.851 1.00 0.00 O ATOM 0 H SER A 3 -0.119 -2.326 3.188 1.00 0.00 H new ATOM 0 HA SER A 3 1.838 -4.353 3.337 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.974 -4.107 2.334 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.042 -5.500 1.821 1.00 0.00 H new ATOM 0 HG SER A 3 -1.203 -5.897 3.792 1.00 0.00 H new ATOM 26 N LEU A 4 1.200 -3.095 0.354 1.00 0.00 N ATOM 27 CA LEU A 4 1.709 -2.975 -1.003 1.00 0.00 C ATOM 28 C LEU A 4 3.030 -2.204 -0.981 1.00 0.00 C ATOM 29 O LEU A 4 4.053 -2.704 -1.447 1.00 0.00 O ATOM 30 CB LEU A 4 0.652 -2.358 -1.919 1.00 0.00 C ATOM 31 CG LEU A 4 -0.571 -3.229 -2.215 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.840 -2.378 -2.311 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.351 -4.075 -3.470 1.00 0.00 C ATOM 0 H LEU A 4 0.366 -2.540 0.548 1.00 0.00 H new ATOM 0 HA LEU A 4 1.921 -3.960 -1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.309 -1.426 -1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.127 -2.099 -2.866 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.709 -3.919 -1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.694 -3.021 -2.522 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.002 -1.858 -1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.729 -1.648 -3.113 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.235 -4.684 -3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.174 -3.421 -4.323 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.513 -4.724 -3.325 1.00 0.00 H new ATOM 45 N TYR A 5 2.966 -1.000 -0.434 1.00 0.00 N ATOM 46 CA TYR A 5 4.145 -0.154 -0.345 1.00 0.00 C ATOM 47 C TYR A 5 4.092 0.731 0.902 1.00 0.00 C ATOM 48 O TYR A 5 4.916 0.590 1.804 1.00 0.00 O ATOM 49 CB TYR A 5 4.120 0.736 -1.589 1.00 0.00 C ATOM 50 CG TYR A 5 3.005 0.391 -2.578 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.684 0.503 -2.195 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.321 -0.030 -3.854 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.635 0.180 -3.126 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.271 -0.354 -4.784 1.00 0.00 C ATOM 55 CZ TYR A 5 0.979 -0.233 -4.375 1.00 0.00 C ATOM 56 OH TYR A 5 -0.012 -0.539 -5.254 1.00 0.00 O ATOM 0 H TYR A 5 2.116 -0.589 -0.048 1.00 0.00 H new ATOM 0 HA TYR A 5 5.049 -0.760 -0.283 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.007 1.775 -1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.081 0.658 -2.098 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.437 0.833 -1.197 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.355 -0.116 -4.154 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.403 0.264 -2.839 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.504 -0.686 -5.785 1.00 0.00 H new ATOM 0 HH TYR A 5 0.382 -0.818 -6.107 1.00 0.00 H new ATOM 66 N SER A 6 3.114 1.626 0.913 1.00 0.00 N ATOM 67 CA SER A 6 2.943 2.534 2.034 1.00 0.00 C ATOM 68 C SER A 6 1.455 2.713 2.340 1.00 0.00 C ATOM 69 O SER A 6 1.063 2.812 3.501 1.00 0.00 O ATOM 70 CB SER A 6 3.593 3.889 1.749 1.00 0.00 C ATOM 71 OG SER A 6 4.001 4.548 2.945 1.00 0.00 O ATOM 0 H SER A 6 2.432 1.741 0.163 1.00 0.00 H new ATOM 0 HA SER A 6 3.437 2.100 2.904 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.457 3.747 1.100 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.889 4.522 1.208 1.00 0.00 H new ATOM 0 HG SER A 6 4.413 5.408 2.720 1.00 0.00 H new ATOM 77 N PHE A 7 0.666 2.750 1.276 1.00 0.00 N ATOM 78 CA PHE A 7 -0.771 2.917 1.416 1.00 0.00 C ATOM 79 C PHE A 7 -1.413 1.660 2.007 1.00 0.00 C ATOM 80 O PHE A 7 -2.235 1.748 2.918 1.00 0.00 O ATOM 81 CB PHE A 7 -1.333 3.150 0.012 1.00 0.00 C ATOM 82 CG PHE A 7 -0.335 3.779 -0.961 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.328 4.916 -0.616 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.110 3.203 -2.173 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.254 5.500 -1.519 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.817 3.787 -3.076 1.00 0.00 C ATOM 87 CZ PHE A 7 1.479 4.924 -2.730 1.00 0.00 C ATOM 0 H PHE A 7 0.994 2.667 0.314 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.986 3.751 2.084 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.671 2.197 -0.396 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.209 3.794 0.085 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.149 5.374 0.346 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.637 2.301 -2.448 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.780 6.402 -1.244 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.997 3.329 -4.037 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.183 5.369 -3.417 1.00 0.00 H new ATOM 97 N GLY A 8 -1.015 0.519 1.465 1.00 0.00 N ATOM 98 CA GLY A 8 -1.541 -0.755 1.927 1.00 0.00 C ATOM 99 C GLY A 8 -2.956 -0.988 1.396 1.00 0.00 C ATOM 100 O GLY A 8 -3.870 -1.288 2.163 1.00 0.00 O ATOM 0 H GLY A 8 -0.334 0.450 0.709 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.888 -1.563 1.598 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.550 -0.775 3.017 1.00 0.00 H new ATOM 104 N LEU A 9 -3.093 -0.842 0.086 1.00 0.00 N ATOM 105 CA LEU A 9 -4.383 -1.034 -0.558 1.00 0.00 C ATOM 106 C LEU A 9 -4.705 -2.528 -0.607 1.00 0.00 C ATOM 107 O LEU A 9 -4.572 -3.161 -1.652 1.00 0.00 O ATOM 108 CB LEU A 9 -4.403 -0.354 -1.929 1.00 0.00 C ATOM 109 CG LEU A 9 -4.325 1.174 -1.921 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.727 1.737 -0.556 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.939 1.654 -2.353 1.00 0.00 C ATOM 0 H LEU A 9 -2.333 -0.593 -0.547 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.174 -0.556 0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.568 -0.738 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.317 -0.649 -2.445 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.040 1.556 -2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.663 2.825 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.750 1.438 -0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.055 1.349 0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.910 2.744 -2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.188 1.262 -1.667 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.729 1.299 -3.362 1.00 0.00 H new HETATM 123 N NH2 A 10 -5.125 -3.048 0.537 1.00 0.00 N TER 126 NH2 A 10