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+ -155:sc= -0.0752 (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 0.206 -7.134 -1.496 1.00 0.00 N ATOM 8 CA LEU A 1 -0.047 -6.124 -2.517 1.00 0.00 C ATOM 9 C LEU A 1 1.216 -5.312 -2.784 1.00 0.00 C ATOM 10 O LEU A 1 1.521 -4.980 -3.929 1.00 0.00 O ATOM 11 CB LEU A 1 -1.175 -5.192 -2.064 1.00 0.00 C ATOM 12 CG LEU A 1 -2.510 -5.954 -2.034 1.00 0.00 C ATOM 13 CD1 LEU A 1 -3.559 -5.096 -1.321 1.00 0.00 C ATOM 14 CD2 LEU A 1 -2.988 -6.267 -3.468 1.00 0.00 C ATOM 0 H1 LEU A 1 -0.465 -7.920 -1.612 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.178 -7.490 -1.594 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.085 -6.712 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.344 -6.627 -3.437 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.953 -4.793 -1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.248 -4.341 -2.741 1.00 0.00 H new ATOM 0 HG LEU A 1 -2.371 -6.895 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.509 -5.630 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.230 -4.891 -0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.685 -4.155 -1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.934 -6.807 -3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.125 -5.336 -4.017 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -2.243 -6.880 -3.974 1.00 0.00 H new ATOM 26 N GLY A 2 1.952 -4.996 -1.716 1.00 0.00 N ATOM 27 CA GLY A 2 3.190 -4.220 -1.836 1.00 0.00 C ATOM 28 C GLY A 2 3.075 -2.891 -1.106 1.00 0.00 C ATOM 29 O GLY A 2 4.052 -2.153 -0.980 1.00 0.00 O ATOM 0 H GLY A 2 1.714 -5.264 -0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.023 -4.792 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.411 -4.043 -2.888 1.00 0.00 H new ATOM 33 N LEU A 3 1.876 -2.594 -0.624 1.00 0.00 N ATOM 34 CA LEU A 3 1.633 -1.349 0.104 1.00 0.00 C ATOM 35 C LEU A 3 1.881 -1.553 1.595 1.00 0.00 C ATOM 36 O LEU A 3 1.802 -0.609 2.381 1.00 0.00 O ATOM 37 CB LEU A 3 0.189 -0.887 -0.111 1.00 0.00 C ATOM 38 CG LEU A 3 -0.067 -0.634 -1.602 1.00 0.00 C ATOM 39 CD1 LEU A 3 -1.543 -0.275 -1.802 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.820 0.523 -2.105 1.00 0.00 C ATOM 0 H LEU A 3 1.057 -3.194 -0.722 1.00 0.00 H new ATOM 0 HA LEU A 3 2.317 -0.589 -0.274 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.502 -1.643 0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.002 0.024 0.458 1.00 0.00 H new ATOM 0 HG LEU A 3 0.176 -1.534 -2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.733 -0.094 -2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.168 -1.099 -1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.780 0.623 -1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.630 0.693 -3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.589 1.429 -1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.869 0.266 -1.962 1.00 0.00 H new ATOM 52 N LEU A 4 2.179 -2.789 1.974 1.00 0.00 N ATOM 53 CA LEU A 4 2.435 -3.110 3.374 1.00 0.00 C ATOM 54 C LEU A 4 3.659 -2.349 3.877 1.00 0.00 C ATOM 55 O LEU A 4 3.662 -1.830 4.992 1.00 0.00 O ATOM 56 CB LEU A 4 2.660 -4.622 3.533 1.00 0.00 C ATOM 57 CG LEU A 4 1.312 -5.364 3.556 1.00 0.00 C ATOM 58 CD1 LEU A 4 0.528 -5.046 4.848 1.00 0.00 C ATOM 59 CD2 LEU A 4 0.488 -4.951 2.329 1.00 0.00 C ATOM 0 H LEU A 4 2.249 -3.582 1.337 1.00 0.00 H new ATOM 0 HA LEU A 4 1.568 -2.813 3.965 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.273 -4.993 2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.207 -4.820 4.455 1.00 0.00 H new ATOM 0 HG LEU A 4 1.501 -6.437 3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.421 -5.583 4.839 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.113 -5.356 5.714 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.338 -3.974 4.904 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.468 -5.474 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.314 -3.875 2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.033 -5.210 1.421 1.00 0.00 H new ATOM 71 N SER A 5 4.696 -2.287 3.049 1.00 0.00 N ATOM 72 CA SER A 5 5.914 -1.583 3.428 1.00 0.00 C ATOM 73 C SER A 5 5.619 -0.108 3.676 1.00 0.00 C ATOM 74 O SER A 5 6.066 0.468 4.667 1.00 0.00 O ATOM 75 CB SER A 5 6.964 -1.718 2.326 1.00 0.00 C ATOM 76 OG SER A 5 7.987 -0.753 2.532 1.00 0.00 O ATOM 0 H SER A 5 4.718 -2.711 2.121 1.00 0.00 H new ATOM 0 HA SER A 5 6.298 -2.027 4.346 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.388 -2.722 2.333 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.503 -1.574 1.349 1.00 0.00 H new ATOM 0 HG SER A 5 8.663 -0.838 1.828 1.00 0.00 H new ATOM 82 N TYR A 6 4.860 0.495 2.768 1.00 0.00 N ATOM 83 CA TYR A 6 4.505 1.903 2.896 1.00 0.00 C ATOM 84 C TYR A 6 3.601 2.130 4.104 1.00 0.00 C ATOM 85 O TYR A 6 3.773 3.097 4.841 1.00 0.00 O ATOM 86 CB TYR A 6 3.792 2.383 1.630 1.00 0.00 C ATOM 87 CG TYR A 6 4.771 2.412 0.482 1.00 0.00 C ATOM 88 CD1 TYR A 6 5.008 1.254 -0.269 1.00 0.00 C ATOM 89 CD2 TYR A 6 5.441 3.601 0.168 1.00 0.00 C ATOM 90 CE1 TYR A 6 5.917 1.286 -1.333 1.00 0.00 C ATOM 91 CE2 TYR A 6 6.349 3.631 -0.898 1.00 0.00 C ATOM 92 CZ TYR A 6 6.585 2.474 -1.649 1.00 0.00 C ATOM 93 OH TYR A 6 7.480 2.505 -2.699 1.00 0.00 O ATOM 0 H TYR A 6 4.481 0.034 1.941 1.00 0.00 H new ATOM 0 HA TYR A 6 5.425 2.471 3.035 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.959 1.720 1.395 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.373 3.377 1.790 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.490 0.338 -0.028 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.258 4.494 0.747 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.103 0.393 -1.911 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.867 4.547 -1.140 1.00 0.00 H new ATOM 0 HH TYR A 6 7.854 3.407 -2.783 1.00 0.00 H new ATOM 103 N GLY A 7 2.633 1.235 4.293 1.00 0.00 N ATOM 104 CA GLY A 7 1.690 1.344 5.409 1.00 0.00 C ATOM 105 C GLY A 7 2.164 0.539 6.615 1.00 0.00 C ATOM 106 O GLY A 7 1.358 0.108 7.440 1.00 0.00 O ATOM 0 H GLY A 7 2.480 0.427 3.690 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.575 2.391 5.690 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.709 0.989 5.095 1.00 0.00 H new ATOM 110 N ALA A 8 3.473 0.330 6.709 1.00 0.00 N ATOM 111 CA ALA A 8 4.035 -0.440 7.813 1.00 0.00 C ATOM 112 C ALA A 8 3.744 0.216 9.163 1.00 0.00 C ATOM 113 O ALA A 8 4.627 0.815 9.774 1.00 0.00 O ATOM 114 CB ALA A 8 5.547 -0.578 7.636 1.00 0.00 C ATOM 0 H ALA A 8 4.160 0.679 6.040 1.00 0.00 H new ATOM 0 HA ALA A 8 3.566 -1.424 7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.959 -1.154 8.464 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.758 -1.090 6.697 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.003 0.412 7.620 1.00 0.00 H new ATOM 120 N GLY A 9 2.508 0.075 9.633 1.00 0.00 N ATOM 121 CA GLY A 9 2.121 0.633 10.926 1.00 0.00 C ATOM 122 C GLY A 9 1.917 2.142 10.867 1.00 0.00 C ATOM 123 O GLY A 9 2.041 2.833 11.879 1.00 0.00 O ATOM 0 H GLY A 9 1.761 -0.417 9.142 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.200 0.157 11.264 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.889 0.401 11.664 1.00 0.00 H new