USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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+ 150:sc= -0.531 (180deg=-2.1!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0299 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.672 2.095 1.090 1.00 0.00 N ATOM 2 CA LEU A 1 -4.556 0.926 0.811 1.00 0.00 C ATOM 3 C LEU A 1 -3.844 -0.368 1.201 1.00 0.00 C ATOM 4 O LEU A 1 -4.076 -1.423 0.610 1.00 0.00 O ATOM 5 CB LEU A 1 -4.910 0.887 -0.682 1.00 0.00 C ATOM 6 CG LEU A 1 -3.635 0.969 -1.530 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.063 -0.435 -1.734 1.00 0.00 C ATOM 8 CD2 LEU A 1 -3.972 1.580 -2.892 1.00 0.00 C ATOM 0 H1 LEU A 1 -3.882 2.858 0.415 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.840 2.434 2.059 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.677 1.809 0.991 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.470 1.024 1.397 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.450 -0.032 -0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.573 1.716 -0.928 1.00 0.00 H new ATOM 0 HG LEU A 1 -2.899 1.590 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.157 -0.375 -2.337 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.826 -0.876 -0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.798 -1.057 -2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.068 1.640 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.708 0.956 -3.399 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.381 2.580 -2.751 1.00 0.00 H new ATOM 22 N GLY A 2 -2.976 -0.280 2.208 1.00 0.00 N ATOM 23 CA GLY A 2 -2.237 -1.452 2.669 1.00 0.00 C ATOM 24 C GLY A 2 -0.973 -1.656 1.841 1.00 0.00 C ATOM 25 O GLY A 2 0.043 -0.998 2.062 1.00 0.00 O ATOM 0 H GLY A 2 -2.769 0.581 2.715 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.973 -1.331 3.720 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.870 -2.337 2.599 1.00 0.00 H new ATOM 29 N ALA A 3 -1.050 -2.574 0.882 1.00 0.00 N ATOM 30 CA ALA A 3 0.093 -2.863 0.018 1.00 0.00 C ATOM 31 C ALA A 3 1.276 -3.363 0.843 1.00 0.00 C ATOM 32 O ALA A 3 1.161 -3.588 2.049 1.00 0.00 O ATOM 33 CB ALA A 3 0.517 -1.610 -0.751 1.00 0.00 C ATOM 0 H ALA A 3 -1.884 -3.127 0.683 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.210 -3.636 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.369 -1.845 -1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.312 -1.263 -1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.797 -0.827 -0.046 1.00 0.00 H new ATOM 39 N SER A 4 2.416 -3.533 0.178 1.00 0.00 N ATOM 40 CA SER A 4 3.619 -4.007 0.855 1.00 0.00 C ATOM 41 C SER A 4 4.548 -2.840 1.164 1.00 0.00 C ATOM 42 O SER A 4 4.668 -1.895 0.384 1.00 0.00 O ATOM 43 CB SER A 4 4.363 -5.017 -0.018 1.00 0.00 C ATOM 44 OG SER A 4 4.318 -4.590 -1.374 1.00 0.00 O ATOM 0 H SER A 4 2.532 -3.352 -0.819 1.00 0.00 H new ATOM 0 HA SER A 4 3.315 -4.487 1.785 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.398 -5.108 0.312 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.909 -6.003 0.080 1.00 0.00 H new ATOM 0 HG SER A 4 4.796 -5.235 -1.936 1.00 0.00 H new ATOM 50 N TRP A 5 5.201 -2.918 2.317 1.00 0.00 N ATOM 51 CA TRP A 5 6.118 -1.864 2.736 1.00 0.00 C ATOM 52 C TRP A 5 7.565 -2.323 2.580 1.00 0.00 C ATOM 53 O TRP A 5 7.954 -3.389 3.058 1.00 0.00 O ATOM 54 CB TRP A 5 5.853 -1.481 4.193 1.00 0.00 C ATOM 55 CG TRP A 5 6.023 -0.004 4.360 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.248 0.942 3.783 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.018 0.706 5.144 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.707 2.190 4.167 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.798 2.094 5.009 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.078 0.276 5.952 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.607 3.028 5.659 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.896 1.209 6.610 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.661 2.583 6.464 1.00 0.00 C ATOM 0 H TRP A 5 5.114 -3.693 2.974 1.00 0.00 H new ATOM 0 HA TRP A 5 5.953 -0.993 2.102 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.844 -1.776 4.480 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.540 -2.013 4.851 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.409 0.755 3.130 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.291 3.071 3.866 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.268 -0.781 6.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.421 4.085 5.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.710 0.866 7.231 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.292 3.297 6.972 1.00 0.00 H new ATOM 74 N HIS A 6 8.351 -1.503 1.889 1.00 0.00 N ATOM 75 CA HIS A 6 9.760 -1.820 1.645 1.00 0.00 C ATOM 76 C HIS A 6 10.693 -0.780 2.284 1.00 0.00 C ATOM 77 O HIS A 6 11.891 -1.024 2.422 1.00 0.00 O ATOM 78 CB HIS A 6 10.025 -1.867 0.133 1.00 0.00 C ATOM 79 CG HIS A 6 10.321 -3.281 -0.296 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.542 -3.889 -0.046 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.564 -4.217 -0.956 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.485 -5.136 -0.550 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.301 -5.387 -1.116 1.00 0.00 N ATOM 0 H HIS A 6 8.041 -0.618 1.489 1.00 0.00 H new ATOM 0 HA HIS A 6 9.965 -2.790 2.097 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.158 -1.488 -0.408 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.865 -1.219 -0.117 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.551 -4.068 -1.299 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.297 -5.847 -0.503 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.001 -6.251 -1.568 1.00 0.00 H new ATOM 91 N ARG A 7 10.131 0.381 2.655 1.00 0.00 N ATOM 92 CA ARG A 7 10.899 1.481 3.270 1.00 0.00 C ATOM 93 C ARG A 7 11.553 2.338 2.184 1.00 0.00 C ATOM 94 O ARG A 7 11.968 1.817 1.150 1.00 0.00 O ATOM 95 CB ARG A 7 12.005 0.990 4.221 1.00 0.00 C ATOM 96 CG ARG A 7 11.456 -0.080 5.168 1.00 0.00 C ATOM 97 CD ARG A 7 12.493 -1.193 5.360 1.00 0.00 C ATOM 98 NE ARG A 7 11.944 -2.485 4.944 1.00 0.00 N ATOM 99 CZ ARG A 7 12.491 -3.648 5.327 1.00 0.00 C ATOM 100 NH1 ARG A 7 13.555 -3.681 6.095 1.00 0.00 N ATOM 101 NH2 ARG A 7 11.956 -4.770 4.927 1.00 0.00 N ATOM 0 H ARG A 7 9.138 0.585 2.539 1.00 0.00 H new ATOM 0 HA ARG A 7 10.182 2.059 3.853 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.836 0.583 3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.397 1.828 4.797 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.208 0.367 6.131 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.534 -0.497 4.763 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.388 -0.968 4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.795 -1.240 6.406 1.00 0.00 H new ATOM 0 HE ARG A 7 11.119 -2.501 4.344 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.982 -2.811 6.412 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.955 -4.577 6.374 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.130 -4.756 4.329 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.364 -5.660 5.213 1.00 0.00 H new ATOM 115 N PRO A 8 11.671 3.662 2.401 1.00 0.00 N ATOM 116 CA PRO A 8 12.301 4.558 1.415 1.00 0.00 C ATOM 117 C PRO A 8 13.822 4.614 1.548 1.00 0.00 C ATOM 118 O PRO A 8 14.420 5.689 1.574 1.00 0.00 O ATOM 119 CB PRO A 8 11.689 5.902 1.767 1.00 0.00 C ATOM 120 CG PRO A 8 11.262 5.833 3.231 1.00 0.00 C ATOM 121 CD PRO A 8 11.183 4.353 3.618 1.00 0.00 C ATOM 0 HA PRO A 8 12.130 4.232 0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.410 6.705 1.614 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.833 6.115 1.126 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.978 6.357 3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.296 6.318 3.372 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.804 4.129 4.485 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.165 4.056 3.870 1.00 0.00 H new ATOM 129 N ASP A 9 14.437 3.440 1.631 1.00 0.00 N ATOM 130 CA ASP A 9 15.890 3.354 1.761 1.00 0.00 C ATOM 131 C ASP A 9 16.354 4.043 3.042 1.00 0.00 C ATOM 132 O ASP A 9 15.668 4.912 3.580 1.00 0.00 O ATOM 133 CB ASP A 9 16.580 4.013 0.564 1.00 0.00 C ATOM 134 CG ASP A 9 18.058 3.640 0.557 1.00 0.00 C ATOM 135 OD1 ASP A 9 18.355 2.477 0.341 1.00 0.00 O ATOM 136 OD2 ASP A 9 18.873 4.524 0.767 1.00 0.00 O ATOM 0 H ASP A 9 13.958 2.540 1.611 1.00 0.00 H new ATOM 0 HA ASP A 9 16.159 2.298 1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 9 16.108 3.689 -0.364 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.468 5.096 0.618 1.00 0.00 H new ATOM 141 N LYS A 10 17.526 3.642 3.525 1.00 0.00 N ATOM 142 CA LYS A 10 18.074 4.226 4.744 1.00 0.00 C ATOM 143 C LYS A 10 18.462 5.682 4.509 1.00 0.00 C ATOM 144 O LYS A 10 18.628 6.051 3.358 1.00 0.00 O ATOM 145 CB LYS A 10 19.310 3.449 5.203 1.00 0.00 C ATOM 146 CG LYS A 10 19.394 3.478 6.731 1.00 0.00 C ATOM 147 CD LYS A 10 18.683 2.250 7.304 1.00 0.00 C ATOM 148 CE LYS A 10 19.533 1.005 7.051 1.00 0.00 C ATOM 149 NZ LYS A 10 20.396 0.743 8.236 1.00 0.00 N ATOM 150 OXT LYS A 10 18.585 6.407 5.482 1.00 0.00 O ATOM 0 H LYS A 10 18.109 2.923 3.096 1.00 0.00 H new ATOM 0 HA LYS A 10 17.306 4.174 5.516 1.00 0.00 H new ATOM 0 HB2 LYS A 10 19.256 2.419 4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 10 20.209 3.887 4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 10 20.437 3.489 7.048 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.935 4.389 7.114 1.00 0.00 H new ATOM 0 HD2 LYS A 10 18.517 2.379 8.374 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.703 2.135 6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.890 0.146 6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 10 20.149 1.147 6.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 20.974 -0.104 8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 21.019 1.560 8.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 19.799 0.590 9.073 1.00 0.00 H new TER 164 LYS A 10