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+ -156:sc= -0.0819 (180deg=-0.717) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 6.750 -4.076 -2.108 1.00 0.00 N ATOM 8 CA LEU A 1 7.831 -4.850 -1.510 1.00 0.00 C ATOM 9 C LEU A 1 7.379 -5.470 -0.193 1.00 0.00 C ATOM 10 O LEU A 1 7.688 -6.626 0.097 1.00 0.00 O ATOM 11 CB LEU A 1 9.040 -3.943 -1.261 1.00 0.00 C ATOM 12 CG LEU A 1 9.657 -3.505 -2.597 1.00 0.00 C ATOM 13 CD1 LEU A 1 10.689 -2.405 -2.334 1.00 0.00 C ATOM 14 CD2 LEU A 1 10.339 -4.700 -3.301 1.00 0.00 C ATOM 0 H1 LEU A 1 6.900 -4.005 -3.135 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.842 -4.548 -1.923 1.00 0.00 H new ATOM 0 H3 LEU A 1 6.736 -3.122 -1.694 1.00 0.00 H new ATOM 0 HA LEU A 1 8.109 -5.649 -2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 1 8.735 -3.067 -0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 1 9.784 -4.471 -0.664 1.00 0.00 H new ATOM 0 HG LEU A 1 8.867 -3.128 -3.247 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.132 -2.088 -3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 1 10.201 -1.554 -1.859 1.00 0.00 H new ATOM 0 HD13 LEU A 1 11.470 -2.788 -1.677 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.770 -4.368 -4.246 1.00 0.00 H new ATOM 0 HD22 LEU A 1 11.128 -5.097 -2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.601 -5.479 -3.492 1.00 0.00 H new ATOM 26 N GLY A 2 6.646 -4.693 0.602 1.00 0.00 N ATOM 27 CA GLY A 2 6.149 -5.167 1.891 1.00 0.00 C ATOM 28 C GLY A 2 4.789 -4.552 2.197 1.00 0.00 C ATOM 29 O GLY A 2 4.547 -4.070 3.303 1.00 0.00 O ATOM 0 H GLY A 2 6.384 -3.734 0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.069 -6.254 1.879 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.857 -4.908 2.678 1.00 0.00 H new ATOM 33 N LEU A 3 3.907 -4.568 1.203 1.00 0.00 N ATOM 34 CA LEU A 3 2.571 -4.006 1.361 1.00 0.00 C ATOM 35 C LEU A 3 2.634 -2.662 2.078 1.00 0.00 C ATOM 36 O LEU A 3 1.633 -2.185 2.612 1.00 0.00 O ATOM 37 CB LEU A 3 1.693 -4.968 2.165 1.00 0.00 C ATOM 38 CG LEU A 3 1.669 -6.347 1.492 1.00 0.00 C ATOM 39 CD1 LEU A 3 0.842 -7.308 2.352 1.00 0.00 C ATOM 40 CD2 LEU A 3 1.039 -6.239 0.091 1.00 0.00 C ATOM 0 H LEU A 3 4.093 -4.963 0.281 1.00 0.00 H new ATOM 0 HA LEU A 3 2.142 -3.858 0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.075 -5.058 3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.680 -4.573 2.239 1.00 0.00 H new ATOM 0 HG LEU A 3 2.688 -6.720 1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.820 -8.291 1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.292 -7.390 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.175 -6.928 2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.026 -7.222 -0.379 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.019 -5.865 0.179 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.625 -5.553 -0.520 1.00 0.00 H new ATOM 52 N LEU A 4 3.816 -2.056 2.086 1.00 0.00 N ATOM 53 CA LEU A 4 3.993 -0.766 2.743 1.00 0.00 C ATOM 54 C LEU A 4 3.135 0.307 2.077 1.00 0.00 C ATOM 55 O LEU A 4 2.490 1.106 2.755 1.00 0.00 O ATOM 56 CB LEU A 4 5.465 -0.346 2.677 1.00 0.00 C ATOM 57 CG LEU A 4 6.319 -1.255 3.579 1.00 0.00 C ATOM 58 CD1 LEU A 4 7.799 -1.007 3.273 1.00 0.00 C ATOM 59 CD2 LEU A 4 6.039 -0.959 5.068 1.00 0.00 C ATOM 0 H LEU A 4 4.658 -2.432 1.650 1.00 0.00 H new ATOM 0 HA LEU A 4 3.683 -0.869 3.783 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.821 -0.404 1.649 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.569 0.692 2.992 1.00 0.00 H new ATOM 0 HG LEU A 4 6.065 -2.297 3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.414 -1.646 3.907 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.997 -1.236 2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.041 0.038 3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.652 -1.611 5.690 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.282 0.081 5.284 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.985 -1.138 5.283 1.00 0.00 H new ATOM 71 N SER A 5 3.130 0.319 0.745 1.00 0.00 N ATOM 72 CA SER A 5 2.345 1.303 0.008 1.00 0.00 C ATOM 73 C SER A 5 0.855 1.137 0.291 1.00 0.00 C ATOM 74 O SER A 5 0.147 2.114 0.538 1.00 0.00 O ATOM 75 CB SER A 5 2.598 1.156 -1.492 1.00 0.00 C ATOM 76 OG SER A 5 3.937 1.537 -1.783 1.00 0.00 O ATOM 0 H SER A 5 3.654 -0.333 0.162 1.00 0.00 H new ATOM 0 HA SER A 5 2.653 2.296 0.336 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.426 0.125 -1.802 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.901 1.779 -2.053 1.00 0.00 H new ATOM 0 HG SER A 5 4.103 1.442 -2.744 1.00 0.00 H new ATOM 82 N TYR A 6 0.383 -0.104 0.248 1.00 0.00 N ATOM 83 CA TYR A 6 -1.027 -0.383 0.499 1.00 0.00 C ATOM 84 C TYR A 6 -1.371 -0.151 1.966 1.00 0.00 C ATOM 85 O TYR A 6 -2.423 0.400 2.290 1.00 0.00 O ATOM 86 CB TYR A 6 -1.349 -1.828 0.113 1.00 0.00 C ATOM 87 CG TYR A 6 -1.188 -1.992 -1.381 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.205 -1.569 -2.246 1.00 0.00 C ATOM 89 CD2 TYR A 6 -0.022 -2.564 -1.903 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.054 -1.718 -3.630 1.00 0.00 C ATOM 91 CE2 TYR A 6 0.129 -2.713 -3.286 1.00 0.00 C ATOM 92 CZ TYR A 6 -0.887 -2.289 -4.150 1.00 0.00 C ATOM 93 OH TYR A 6 -0.737 -2.437 -5.515 1.00 0.00 O ATOM 0 H TYR A 6 0.950 -0.927 0.044 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.626 0.296 -0.108 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.686 -2.514 0.640 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.367 -2.078 0.411 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.106 -1.128 -1.845 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.763 -2.891 -1.237 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.839 -1.392 -4.297 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.029 -3.155 -3.687 1.00 0.00 H new ATOM 0 HH TYR A 6 0.131 -2.849 -5.706 1.00 0.00 H new ATOM 103 N GLY A 7 -0.476 -0.578 2.851 1.00 0.00 N ATOM 104 CA GLY A 7 -0.692 -0.418 4.285 1.00 0.00 C ATOM 105 C GLY A 7 -0.711 1.054 4.679 1.00 0.00 C ATOM 106 O GLY A 7 -1.480 1.461 5.551 1.00 0.00 O ATOM 0 H GLY A 7 0.401 -1.035 2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.636 -0.885 4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.096 -0.934 4.834 1.00 0.00 H new ATOM 110 N ALA A 8 0.141 1.847 4.041 1.00 0.00 N ATOM 111 CA ALA A 8 0.213 3.272 4.346 1.00 0.00 C ATOM 112 C ALA A 8 0.307 3.487 5.853 1.00 0.00 C ATOM 113 O ALA A 8 0.024 4.574 6.356 1.00 0.00 O ATOM 114 CB ALA A 8 -1.026 3.987 3.805 1.00 0.00 C ATOM 0 H ALA A 8 0.786 1.533 3.316 1.00 0.00 H new ATOM 0 HA ALA A 8 1.104 3.683 3.871 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.963 5.050 4.038 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.080 3.854 2.724 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.919 3.567 4.267 1.00 0.00 H new ATOM 120 N GLY A 9 0.703 2.434 6.570 1.00 0.00 N ATOM 121 CA GLY A 9 0.831 2.501 8.028 1.00 0.00 C ATOM 122 C GLY A 9 0.253 1.247 8.674 1.00 0.00 C ATOM 123 O GLY A 9 -0.850 1.270 9.219 1.00 0.00 O ATOM 0 H GLY A 9 0.940 1.527 6.167 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.881 2.607 8.302 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.312 3.383 8.404 1.00 0.00 H new