USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ 173:sc= 0 (180deg=-0.0276) USER MOD Single : A 6 SER OG : rot 48:sc= 0.0461 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.040 5.209 3.521 1.00 0.00 N ATOM 2 CA ALA A 1 2.767 5.406 2.074 1.00 0.00 C ATOM 3 C ALA A 1 2.570 4.069 1.369 1.00 0.00 C ATOM 4 O ALA A 1 3.089 3.850 0.274 1.00 0.00 O ATOM 5 CB ALA A 1 3.903 6.185 1.425 1.00 0.00 C ATOM 0 H1 ALA A 1 3.287 6.121 3.955 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.193 4.823 3.985 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.831 4.545 3.638 1.00 0.00 H new ATOM 0 HA ALA A 1 1.845 5.980 1.976 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.691 6.323 0.365 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.997 7.159 1.905 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.835 5.632 1.540 1.00 0.00 H new ATOM 13 N CYS A 2 1.812 3.179 2.001 1.00 0.00 N ATOM 14 CA CYS A 2 1.541 1.872 1.442 1.00 0.00 C ATOM 15 C CYS A 2 0.594 1.968 0.252 1.00 0.00 C ATOM 16 O CYS A 2 0.238 3.061 -0.188 1.00 0.00 O ATOM 17 CB CYS A 2 0.942 0.979 2.524 1.00 0.00 C ATOM 18 SG CYS A 2 1.900 -0.533 2.864 1.00 0.00 S ATOM 0 H CYS A 2 1.374 3.347 2.907 1.00 0.00 H new ATOM 0 HA CYS A 2 2.477 1.441 1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.854 1.554 3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.068 0.696 2.227 1.00 0.00 H new ATOM 23 N LEU A 3 0.193 0.813 -0.264 1.00 0.00 N ATOM 24 CA LEU A 3 -0.711 0.753 -1.403 1.00 0.00 C ATOM 25 C LEU A 3 -2.155 0.972 -0.962 1.00 0.00 C ATOM 26 O LEU A 3 -2.502 0.737 0.195 1.00 0.00 O ATOM 27 CB LEU A 3 -0.584 -0.604 -2.104 1.00 0.00 C ATOM 28 CG LEU A 3 0.418 -0.675 -3.268 1.00 0.00 C ATOM 29 CD1 LEU A 3 -0.309 -0.641 -4.605 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.443 0.449 -3.187 1.00 0.00 C ATOM 0 H LEU A 3 0.482 -0.098 0.091 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.436 1.546 -2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.299 -1.348 -1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.567 -0.889 -2.480 1.00 0.00 H new ATOM 0 HG LEU A 3 0.953 -1.621 -3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.418 -0.692 -5.416 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.988 -1.491 -4.672 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.878 0.285 -4.686 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.136 0.370 -4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.932 1.411 -3.228 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.995 0.371 -2.250 1.00 0.00 H new ATOM 42 N PRO A 4 -3.019 1.421 -1.887 1.00 0.00 N ATOM 43 CA PRO A 4 -4.435 1.667 -1.597 1.00 0.00 C ATOM 44 C PRO A 4 -5.105 0.463 -0.949 1.00 0.00 C ATOM 45 O PRO A 4 -5.927 0.607 -0.044 1.00 0.00 O ATOM 46 CB PRO A 4 -5.033 1.926 -2.980 1.00 0.00 C ATOM 47 CG PRO A 4 -3.898 2.465 -3.776 1.00 0.00 C ATOM 48 CD PRO A 4 -2.686 1.720 -3.294 1.00 0.00 C ATOM 0 HA PRO A 4 -4.575 2.488 -0.893 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.428 1.011 -3.420 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.857 2.638 -2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.057 2.309 -4.843 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.786 3.539 -3.624 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.515 0.811 -3.870 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.782 2.324 -3.376 1.00 0.00 H new ATOM 56 N TRP A 5 -4.745 -0.726 -1.420 1.00 0.00 N ATOM 57 CA TRP A 5 -5.308 -1.960 -0.889 1.00 0.00 C ATOM 58 C TRP A 5 -4.282 -2.693 -0.027 1.00 0.00 C ATOM 59 O TRP A 5 -4.244 -3.922 0.002 1.00 0.00 O ATOM 60 CB TRP A 5 -5.793 -2.878 -2.022 1.00 0.00 C ATOM 61 CG TRP A 5 -5.549 -2.342 -3.405 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.424 -1.636 -4.179 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.351 -2.480 -4.178 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.846 -1.333 -5.389 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.572 -1.839 -5.412 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.115 -3.084 -3.945 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.600 -1.788 -6.410 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.151 -3.034 -4.934 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.398 -2.390 -6.154 1.00 0.00 C ATOM 0 H TRP A 5 -4.066 -0.860 -2.169 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.164 -1.695 -0.269 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.297 -3.844 -1.928 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.861 -3.055 -1.898 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.425 -1.356 -3.884 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -6.292 -0.816 -6.146 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.915 -3.582 -3.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.789 -1.292 -7.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.191 -3.499 -4.764 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.624 -2.368 -6.907 1.00 0.00 H new ATOM 80 N SER A 6 -3.452 -1.925 0.674 1.00 0.00 N ATOM 81 CA SER A 6 -2.423 -2.494 1.539 1.00 0.00 C ATOM 82 C SER A 6 -1.445 -3.348 0.739 1.00 0.00 C ATOM 83 O SER A 6 -1.736 -4.495 0.402 1.00 0.00 O ATOM 84 CB SER A 6 -3.061 -3.333 2.647 1.00 0.00 C ATOM 85 OG SER A 6 -2.098 -4.159 3.279 1.00 0.00 O ATOM 0 H SER A 6 -3.472 -0.905 0.660 1.00 0.00 H new ATOM 0 HA SER A 6 -1.871 -1.669 1.990 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.522 -2.677 3.385 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.856 -3.950 2.228 1.00 0.00 H new ATOM 0 HG SER A 6 -1.307 -3.626 3.505 1.00 0.00 H new ATOM 91 N ASP A 7 -0.281 -2.779 0.442 1.00 0.00 N ATOM 92 CA ASP A 7 0.746 -3.484 -0.316 1.00 0.00 C ATOM 93 C ASP A 7 2.048 -2.688 -0.332 1.00 0.00 C ATOM 94 O ASP A 7 2.094 -1.564 -0.831 1.00 0.00 O ATOM 95 CB ASP A 7 0.267 -3.742 -1.747 1.00 0.00 C ATOM 96 CG ASP A 7 -0.054 -5.203 -1.993 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.251 -5.941 -1.004 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.106 -5.610 -3.172 1.00 0.00 O ATOM 0 H ASP A 7 -0.025 -1.830 0.715 1.00 0.00 H new ATOM 0 HA ASP A 7 0.934 -4.441 0.171 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.619 -3.139 -1.945 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.036 -3.418 -2.449 1.00 0.00 H new ATOM 103 N GLY A 8 3.103 -3.280 0.220 1.00 0.00 N ATOM 104 CA GLY A 8 4.392 -2.615 0.262 1.00 0.00 C ATOM 105 C GLY A 8 4.931 -2.483 1.676 1.00 0.00 C ATOM 106 O GLY A 8 4.989 -3.469 2.411 1.00 0.00 O ATOM 0 H GLY A 8 3.088 -4.210 0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.105 -3.173 -0.345 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.301 -1.624 -0.183 1.00 0.00 H new ATOM 110 N PRO A 9 5.335 -1.269 2.095 1.00 0.00 N ATOM 111 CA PRO A 9 5.867 -1.037 3.440 1.00 0.00 C ATOM 112 C PRO A 9 4.761 -0.936 4.486 1.00 0.00 C ATOM 113 O PRO A 9 4.653 0.062 5.199 1.00 0.00 O ATOM 114 CB PRO A 9 6.594 0.298 3.291 1.00 0.00 C ATOM 115 CG PRO A 9 5.823 1.024 2.243 1.00 0.00 C ATOM 116 CD PRO A 9 5.303 -0.027 1.295 1.00 0.00 C ATOM 0 HA PRO A 9 6.505 -1.851 3.784 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.606 0.851 4.230 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.632 0.154 2.992 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.002 1.589 2.685 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.457 1.740 1.720 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.293 0.205 0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.928 -0.108 0.405 1.00 0.00 H new ATOM 124 N CYS A 10 3.936 -1.976 4.565 1.00 0.00 N ATOM 125 CA CYS A 10 2.831 -2.009 5.514 1.00 0.00 C ATOM 126 C CYS A 10 3.251 -2.666 6.826 1.00 0.00 C ATOM 127 O CYS A 10 2.358 -2.981 7.641 1.00 0.00 O ATOM 128 CB CYS A 10 1.644 -2.761 4.909 1.00 0.00 C ATOM 129 SG CYS A 10 0.586 -1.740 3.833 1.00 0.00 S ATOM 130 OXT CYS A 10 4.468 -2.857 7.029 1.00 0.00 O ATOM 0 H CYS A 10 4.013 -2.809 3.981 1.00 0.00 H new ATOM 0 HA CYS A 10 2.537 -0.982 5.728 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.019 -3.608 4.334 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.036 -3.169 5.717 1.00 0.00 H new TER 135 CYS A 10