USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 hydrogens (0 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 LEU N :NH3+ -166:sc= -0.0765 (180deg=-0.541) USER MOD Single : A 5 SER OG : rot -23:sc= 1.13 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 4.434 -4.720 -4.291 1.00 0.00 N ATOM 8 CA LEU A 1 4.848 -5.322 -3.034 1.00 0.00 C ATOM 9 C LEU A 1 5.348 -4.253 -2.066 1.00 0.00 C ATOM 10 O LEU A 1 5.052 -4.296 -0.873 1.00 0.00 O ATOM 11 CB LEU A 1 5.958 -6.349 -3.289 1.00 0.00 C ATOM 12 CG LEU A 1 5.410 -7.552 -4.114 1.00 0.00 C ATOM 13 CD1 LEU A 1 5.808 -7.408 -5.592 1.00 0.00 C ATOM 14 CD2 LEU A 1 5.991 -8.869 -3.575 1.00 0.00 C ATOM 0 H1 LEU A 1 3.884 -5.410 -4.842 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.847 -3.883 -4.099 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.275 -4.436 -4.833 1.00 0.00 H new ATOM 0 HA LEU A 1 3.987 -5.821 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.781 -5.878 -3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.358 -6.704 -2.339 1.00 0.00 H new ATOM 0 HG LEU A 1 4.324 -7.562 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.419 -8.255 -6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.393 -6.483 -5.992 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.895 -7.384 -5.676 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.602 -9.704 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.078 -8.846 -3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.706 -8.992 -2.530 1.00 0.00 H new ATOM 26 N GLY A 2 6.100 -3.295 -2.591 1.00 0.00 N ATOM 27 CA GLY A 2 6.633 -2.217 -1.770 1.00 0.00 C ATOM 28 C GLY A 2 5.503 -1.361 -1.236 1.00 0.00 C ATOM 29 O GLY A 2 5.567 -0.847 -0.119 1.00 0.00 O ATOM 0 H GLY A 2 6.354 -3.242 -3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.209 -2.631 -0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.316 -1.605 -2.359 1.00 0.00 H new ATOM 33 N LEU A 3 4.467 -1.207 -2.047 1.00 0.00 N ATOM 34 CA LEU A 3 3.324 -0.408 -1.656 1.00 0.00 C ATOM 35 C LEU A 3 2.604 -1.046 -0.470 1.00 0.00 C ATOM 36 O LEU A 3 2.077 -0.350 0.397 1.00 0.00 O ATOM 37 CB LEU A 3 2.359 -0.234 -2.830 1.00 0.00 C ATOM 38 CG LEU A 3 3.043 0.562 -3.953 1.00 0.00 C ATOM 39 CD1 LEU A 3 2.107 0.614 -5.165 1.00 0.00 C ATOM 40 CD2 LEU A 3 3.369 1.997 -3.479 1.00 0.00 C ATOM 0 H LEU A 3 4.398 -1.624 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 3 3.684 0.576 -1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.045 -1.209 -3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.460 0.285 -2.499 1.00 0.00 H new ATOM 0 HG LEU A 3 3.977 0.071 -4.225 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.583 1.177 -5.968 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.898 -0.400 -5.507 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.174 1.102 -4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.853 2.546 -4.287 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.447 2.505 -3.196 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.037 1.953 -2.619 1.00 0.00 H new ATOM 52 N LEU A 4 2.580 -2.374 -0.433 1.00 0.00 N ATOM 53 CA LEU A 4 1.919 -3.076 0.663 1.00 0.00 C ATOM 54 C LEU A 4 2.610 -2.761 1.989 1.00 0.00 C ATOM 55 O LEU A 4 1.952 -2.576 3.012 1.00 0.00 O ATOM 56 CB LEU A 4 1.937 -4.589 0.426 1.00 0.00 C ATOM 57 CG LEU A 4 1.023 -4.954 -0.755 1.00 0.00 C ATOM 58 CD1 LEU A 4 1.203 -6.440 -1.081 1.00 0.00 C ATOM 59 CD2 LEU A 4 -0.455 -4.674 -0.402 1.00 0.00 C ATOM 0 H LEU A 4 3.003 -2.979 -1.137 1.00 0.00 H new ATOM 0 HA LEU A 4 0.884 -2.736 0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.955 -4.920 0.223 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.606 -5.109 1.325 1.00 0.00 H new ATOM 0 HG LEU A 4 1.292 -4.346 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.559 -6.710 -1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.243 -6.631 -1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.936 -7.039 -0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.088 -4.938 -1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.741 -5.270 0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.580 -3.616 -0.172 1.00 0.00 H new ATOM 71 N SER A 5 3.937 -2.703 1.963 1.00 0.00 N ATOM 72 CA SER A 5 4.707 -2.411 3.168 1.00 0.00 C ATOM 73 C SER A 5 4.650 -0.921 3.495 1.00 0.00 C ATOM 74 O SER A 5 5.181 -0.475 4.512 1.00 0.00 O ATOM 75 CB SER A 5 6.163 -2.838 2.975 1.00 0.00 C ATOM 76 OG SER A 5 6.751 -2.048 1.949 1.00 0.00 O ATOM 0 H SER A 5 4.500 -2.853 1.126 1.00 0.00 H new ATOM 0 HA SER A 5 4.272 -2.969 3.997 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.716 -2.716 3.906 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.213 -3.894 2.710 1.00 0.00 H new ATOM 0 HG SER A 5 6.048 -1.693 1.366 1.00 0.00 H new ATOM 82 N TYR A 6 4.002 -0.159 2.620 1.00 0.00 N ATOM 83 CA TYR A 6 3.875 1.284 2.809 1.00 0.00 C ATOM 84 C TYR A 6 3.154 1.582 4.118 1.00 0.00 C ATOM 85 O TYR A 6 3.584 2.428 4.900 1.00 0.00 O ATOM 86 CB TYR A 6 3.075 1.866 1.644 1.00 0.00 C ATOM 87 CG TYR A 6 3.180 3.372 1.618 1.00 0.00 C ATOM 88 CD1 TYR A 6 2.468 4.147 2.541 1.00 0.00 C ATOM 89 CD2 TYR A 6 3.985 3.994 0.656 1.00 0.00 C ATOM 90 CE1 TYR A 6 2.566 5.544 2.502 1.00 0.00 C ATOM 91 CE2 TYR A 6 4.081 5.385 0.614 1.00 0.00 C ATOM 92 CZ TYR A 6 3.370 6.164 1.537 1.00 0.00 C ATOM 93 OH TYR A 6 3.464 7.540 1.497 1.00 0.00 O ATOM 0 H TYR A 6 3.557 -0.515 1.774 1.00 0.00 H new ATOM 0 HA TYR A 6 4.868 1.733 2.845 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.443 1.455 0.704 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.029 1.572 1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.844 3.669 3.282 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.533 3.395 -0.056 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.021 6.143 3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.703 5.861 -0.129 1.00 0.00 H new ATOM 0 HH TYR A 6 4.063 7.806 0.769 1.00 0.00 H new ATOM 103 N GLY A 7 2.048 0.879 4.344 1.00 0.00 N ATOM 104 CA GLY A 7 1.260 1.069 5.556 1.00 0.00 C ATOM 105 C GLY A 7 -0.122 0.444 5.401 1.00 0.00 C ATOM 106 O GLY A 7 -1.139 1.133 5.480 1.00 0.00 O ATOM 0 H GLY A 7 1.679 0.175 3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.775 0.620 6.405 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.162 2.133 5.769 1.00 0.00 H new ATOM 110 N ALA A 8 -0.150 -0.865 5.175 1.00 0.00 N ATOM 111 CA ALA A 8 -1.414 -1.572 5.004 1.00 0.00 C ATOM 112 C ALA A 8 -2.257 -1.474 6.271 1.00 0.00 C ATOM 113 O ALA A 8 -3.479 -1.341 6.205 1.00 0.00 O ATOM 114 CB ALA A 8 -1.152 -3.043 4.673 1.00 0.00 C ATOM 0 H ALA A 8 0.680 -1.454 5.106 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.959 -1.109 4.182 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.102 -3.562 4.547 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.576 -3.111 3.750 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.591 -3.504 5.486 1.00 0.00 H new ATOM 120 N GLY A 9 -1.597 -1.532 7.424 1.00 0.00 N ATOM 121 CA GLY A 9 -2.305 -1.442 8.696 1.00 0.00 C ATOM 122 C GLY A 9 -1.335 -1.562 9.864 1.00 0.00 C ATOM 123 O GLY A 9 -1.706 -2.013 10.948 1.00 0.00 O ATOM 0 H GLY A 9 -0.586 -1.640 7.504 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.837 -0.492 8.755 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.054 -2.231 8.757 1.00 0.00 H new