USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot 180:sc= 0.00742 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.502 0.603 0.218 1.00 0.00 N ATOM 24 CA LEU A 3 -0.322 0.833 -0.964 1.00 0.00 C ATOM 25 C LEU A 3 -1.802 0.939 -0.598 1.00 0.00 C ATOM 26 O LEU A 3 -2.264 0.302 0.348 1.00 0.00 O ATOM 27 CB LEU A 3 -0.117 -0.293 -1.978 1.00 0.00 C ATOM 28 CG LEU A 3 1.287 -0.377 -2.579 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.340 -1.439 -3.665 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.710 0.976 -3.133 1.00 0.00 C ATOM 0 HA LEU A 3 -0.013 1.779 -1.407 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.346 -1.243 -1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.835 -0.167 -2.788 1.00 0.00 H new ATOM 0 HG LEU A 3 1.984 -0.659 -1.790 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.347 -1.484 -4.081 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.079 -2.408 -3.239 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.632 -1.187 -4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.711 0.899 -3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.010 1.286 -3.909 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.712 1.713 -2.330 1.00 0.00 H new ATOM 42 N PRO A 4 -2.567 1.752 -1.351 1.00 0.00 N ATOM 43 CA PRO A 4 -4.002 1.945 -1.106 1.00 0.00 C ATOM 44 C PRO A 4 -4.796 0.646 -1.207 1.00 0.00 C ATOM 45 O PRO A 4 -5.551 0.297 -0.300 1.00 0.00 O ATOM 46 CB PRO A 4 -4.434 2.910 -2.216 1.00 0.00 C ATOM 47 CG PRO A 4 -3.179 3.572 -2.666 1.00 0.00 C ATOM 48 CD PRO A 4 -2.094 2.549 -2.496 1.00 0.00 C ATOM 0 HA PRO A 4 -4.186 2.317 -0.098 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.914 2.377 -3.037 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.154 3.640 -1.845 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.256 3.891 -3.705 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.973 4.463 -2.073 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.972 1.938 -3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.129 3.014 -2.293 1.00 0.00 H new ATOM 56 N TRP A 5 -4.626 -0.062 -2.320 1.00 0.00 N ATOM 57 CA TRP A 5 -5.338 -1.320 -2.541 1.00 0.00 C ATOM 58 C TRP A 5 -4.469 -2.520 -2.173 1.00 0.00 C ATOM 59 O TRP A 5 -4.659 -3.619 -2.694 1.00 0.00 O ATOM 60 CB TRP A 5 -5.809 -1.439 -4.000 1.00 0.00 C ATOM 61 CG TRP A 5 -5.052 -0.572 -4.963 1.00 0.00 C ATOM 62 CD1 TRP A 5 -5.546 0.474 -5.688 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.666 -0.677 -5.304 1.00 0.00 C ATOM 64 NE1 TRP A 5 -4.551 1.025 -6.459 1.00 0.00 N ATOM 65 CE2 TRP A 5 -3.388 0.335 -6.242 1.00 0.00 C ATOM 66 CE3 TRP A 5 -2.633 -1.529 -4.908 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -2.119 0.517 -6.788 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -1.375 -1.349 -5.450 1.00 0.00 C ATOM 69 CH2 TRP A 5 -1.127 -0.333 -6.381 1.00 0.00 C ATOM 0 H TRP A 5 -4.004 0.211 -3.081 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.213 -1.316 -1.891 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.718 -2.478 -4.316 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.867 -1.181 -4.051 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.569 0.818 -5.660 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.661 1.819 -7.090 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.814 -2.315 -4.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.926 1.300 -7.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.569 -2.003 -5.151 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.132 -0.218 -6.786 1.00 0.00 H new ATOM 80 N SER A 6 -3.521 -2.304 -1.266 1.00 0.00 N ATOM 81 CA SER A 6 -2.630 -3.360 -0.819 1.00 0.00 C ATOM 82 C SER A 6 -1.920 -2.928 0.462 1.00 0.00 C ATOM 83 O SER A 6 -2.504 -2.239 1.299 1.00 0.00 O ATOM 84 CB SER A 6 -1.622 -3.704 -1.921 1.00 0.00 C ATOM 85 OG SER A 6 -1.194 -5.051 -1.818 1.00 0.00 O ATOM 0 H SER A 6 -3.353 -1.399 -0.826 1.00 0.00 H new ATOM 0 HA SER A 6 -3.211 -4.257 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.075 -3.537 -2.898 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.761 -3.039 -1.851 1.00 0.00 H new ATOM 0 HG SER A 6 -0.553 -5.246 -2.533 1.00 0.00 H new ATOM 91 N ASP A 7 -0.667 -3.327 0.614 1.00 0.00 N ATOM 92 CA ASP A 7 0.106 -2.968 1.798 1.00 0.00 C ATOM 93 C ASP A 7 1.606 -3.059 1.528 1.00 0.00 C ATOM 94 O ASP A 7 2.251 -2.053 1.230 1.00 0.00 O ATOM 95 CB ASP A 7 -0.275 -3.860 2.987 1.00 0.00 C ATOM 96 CG ASP A 7 -0.753 -5.237 2.564 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.195 -5.786 1.590 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.684 -5.766 3.206 1.00 0.00 O ATOM 0 H ASP A 7 -0.163 -3.898 -0.064 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.132 -1.934 2.047 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.587 -3.967 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.059 -3.371 3.565 1.00 0.00 H new ATOM 103 N GLY A 8 2.159 -4.264 1.637 1.00 0.00 N ATOM 104 CA GLY A 8 3.580 -4.449 1.405 1.00 0.00 C ATOM 105 C GLY A 8 4.430 -3.557 2.295 1.00 0.00 C ATOM 106 O GLY A 8 4.412 -3.705 3.517 1.00 0.00 O ATOM 0 H GLY A 8 1.650 -5.113 1.881 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.842 -5.492 1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.806 -4.237 0.360 1.00 0.00 H new ATOM 110 N PRO A 9 5.188 -2.612 1.711 1.00 0.00 N ATOM 111 CA PRO A 9 6.039 -1.701 2.478 1.00 0.00 C ATOM 112 C PRO A 9 5.253 -0.533 3.066 1.00 0.00 C ATOM 113 O PRO A 9 5.203 0.549 2.481 1.00 0.00 O ATOM 114 CB PRO A 9 7.032 -1.206 1.431 1.00 0.00 C ATOM 115 CG PRO A 9 6.263 -1.216 0.155 1.00 0.00 C ATOM 116 CD PRO A 9 5.278 -2.354 0.260 1.00 0.00 C ATOM 0 HA PRO A 9 6.503 -2.187 3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.394 -0.206 1.669 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.905 -1.856 1.373 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.746 -0.268 0.005 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.927 -1.355 -0.698 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.309 -2.083 -0.159 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.625 -3.234 -0.282 1.00 0.00 H new ATOM 124 N CYS A 10 4.640 -0.757 4.225 1.00 0.00 N ATOM 125 CA CYS A 10 3.857 0.281 4.887 1.00 0.00 C ATOM 126 C CYS A 10 4.713 1.513 5.168 1.00 0.00 C ATOM 127 O CYS A 10 5.392 1.533 6.216 1.00 0.00 O ATOM 128 CB CYS A 10 3.262 -0.249 6.194 1.00 0.00 C ATOM 129 SG CYS A 10 1.592 -0.962 6.025 1.00 0.00 S ATOM 130 OXT CYS A 10 4.696 2.446 4.338 1.00 0.00 O ATOM 0 H CYS A 10 4.670 -1.646 4.724 1.00 0.00 H new ATOM 0 HA CYS A 10 3.046 0.568 4.218 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.929 -1.009 6.601 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.225 0.564 6.919 1.00 0.00 H new ATOM 0 HG CYS A 10 1.180 -1.383 7.184 1.00 0.00 H new