USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -81:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.479 -15.276 4.984 1.00 0.00 N ATOM 2 CA GLY A 1 -15.285 -15.415 4.150 1.00 0.00 C ATOM 3 C GLY A 1 -15.361 -14.438 3.009 1.00 0.00 C ATOM 4 O GLY A 1 -16.371 -14.342 2.308 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.431 -15.950 5.775 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.530 -14.307 5.358 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.326 -15.472 4.413 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.389 -15.231 4.743 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.210 -16.433 3.768 1.00 0.00 H new ATOM 10 N CYS A 2 -14.278 -13.693 2.835 1.00 0.00 N ATOM 11 CA CYS A 2 -14.286 -12.429 2.143 1.00 0.00 C ATOM 12 C CYS A 2 -14.666 -12.512 0.673 1.00 0.00 C ATOM 13 O CYS A 2 -15.030 -11.492 0.112 1.00 0.00 O ATOM 14 CB CYS A 2 -12.918 -11.791 2.320 1.00 0.00 C ATOM 15 SG CYS A 2 -12.836 -10.762 3.794 1.00 0.00 S ATOM 0 H CYS A 2 -13.357 -13.963 3.180 1.00 0.00 H new ATOM 0 HA CYS A 2 -15.071 -11.816 2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.160 -12.572 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.684 -11.187 1.443 1.00 0.00 H new ATOM 20 N CYS A 3 -14.622 -13.685 0.034 1.00 0.00 N ATOM 21 CA CYS A 3 -15.039 -13.805 -1.358 1.00 0.00 C ATOM 22 C CYS A 3 -16.532 -13.470 -1.521 1.00 0.00 C ATOM 23 O CYS A 3 -16.976 -13.221 -2.644 1.00 0.00 O ATOM 24 CB CYS A 3 -14.783 -15.220 -1.885 1.00 0.00 C ATOM 25 SG CYS A 3 -13.078 -15.666 -2.322 1.00 0.00 S ATOM 0 H CYS A 3 -14.304 -14.556 0.458 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.449 -13.093 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -15.131 -15.926 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -15.404 -15.366 -2.769 1.00 0.00 H new ATOM 30 N SER A 4 -17.327 -13.521 -0.448 1.00 0.00 N ATOM 31 CA SER A 4 -18.743 -13.189 -0.480 1.00 0.00 C ATOM 32 C SER A 4 -18.952 -11.671 -0.478 1.00 0.00 C ATOM 33 O SER A 4 -19.683 -11.143 -1.321 1.00 0.00 O ATOM 34 CB SER A 4 -19.469 -13.881 0.683 1.00 0.00 C ATOM 35 OG SER A 4 -18.905 -13.591 1.953 1.00 0.00 O ATOM 0 H SER A 4 -16.995 -13.798 0.476 1.00 0.00 H new ATOM 0 HA SER A 4 -19.176 -13.560 -1.409 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.516 -13.577 0.681 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.450 -14.959 0.523 1.00 0.00 H new ATOM 0 HG SER A 4 -18.124 -14.164 2.103 1.00 0.00 H new ATOM 41 N ASP A 5 -18.358 -10.965 0.482 1.00 0.00 N ATOM 42 CA ASP A 5 -18.773 -9.636 0.890 1.00 0.00 C ATOM 43 C ASP A 5 -17.817 -8.554 0.369 1.00 0.00 C ATOM 44 O ASP A 5 -16.632 -8.812 0.139 1.00 0.00 O ATOM 45 CB ASP A 5 -18.944 -9.641 2.411 1.00 0.00 C ATOM 46 CG ASP A 5 -17.642 -9.679 3.208 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.078 -10.781 3.384 1.00 0.00 O ATOM 48 OD2 ASP A 5 -17.284 -8.622 3.780 1.00 0.00 O ATOM 0 H ASP A 5 -17.556 -11.315 1.007 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.732 -9.378 0.441 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.504 -8.752 2.701 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -19.549 -10.504 2.690 1.00 0.00 H new ATOM 53 N PRO A 6 -18.326 -7.341 0.092 1.00 0.00 N ATOM 54 CA PRO A 6 -17.595 -6.360 -0.687 1.00 0.00 C ATOM 55 C PRO A 6 -16.476 -5.725 0.127 1.00 0.00 C ATOM 56 O PRO A 6 -16.416 -5.859 1.349 1.00 0.00 O ATOM 57 CB PRO A 6 -18.625 -5.317 -1.114 1.00 0.00 C ATOM 58 CG PRO A 6 -19.635 -5.362 0.023 1.00 0.00 C ATOM 59 CD PRO A 6 -19.656 -6.842 0.393 1.00 0.00 C ATOM 0 HA PRO A 6 -17.112 -6.821 -1.549 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.180 -4.328 -1.221 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.082 -5.567 -2.072 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.328 -4.739 0.863 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.617 -5.009 -0.293 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.896 -6.979 1.447 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.414 -7.378 -0.179 1.00 0.00 H new ATOM 67 N LEU A 7 -15.582 -5.034 -0.583 1.00 0.00 N ATOM 68 CA LEU A 7 -14.339 -4.388 -0.137 1.00 0.00 C ATOM 69 C LEU A 7 -13.255 -5.432 0.130 1.00 0.00 C ATOM 70 O LEU A 7 -12.062 -5.124 0.059 1.00 0.00 O ATOM 71 CB LEU A 7 -14.543 -3.500 1.106 1.00 0.00 C ATOM 72 CG LEU A 7 -15.604 -2.396 0.954 1.00 0.00 C ATOM 73 CD1 LEU A 7 -16.011 -1.898 2.341 1.00 0.00 C ATOM 74 CD2 LEU A 7 -15.077 -1.238 0.103 1.00 0.00 C ATOM 0 H LEU A 7 -15.721 -4.898 -1.584 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.018 -3.734 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.821 -4.136 1.946 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.591 -3.034 1.361 1.00 0.00 H new ATOM 0 HG LEU A 7 -16.474 -2.809 0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -16.763 -1.115 2.240 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.424 -2.726 2.918 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.137 -1.498 2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -15.848 -0.473 0.013 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.194 -0.810 0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.813 -1.606 -0.888 1.00 0.00 H new ATOM 86 N CYS A 8 -13.672 -6.673 0.378 1.00 0.00 N ATOM 87 CA CYS A 8 -12.826 -7.791 0.748 1.00 0.00 C ATOM 88 C CYS A 8 -12.788 -8.872 -0.332 1.00 0.00 C ATOM 89 O CYS A 8 -11.856 -9.677 -0.382 1.00 0.00 O ATOM 90 CB CYS A 8 -13.272 -8.316 2.111 1.00 0.00 C ATOM 91 SG CYS A 8 -11.945 -9.115 3.043 1.00 0.00 S ATOM 0 H CYS A 8 -14.657 -6.931 0.322 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.794 -7.451 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.671 -7.489 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -14.086 -9.027 1.969 1.00 0.00 H new ATOM 96 N ALA A 9 -13.749 -8.837 -1.251 1.00 0.00 N ATOM 97 CA ALA A 9 -13.921 -9.829 -2.301 1.00 0.00 C ATOM 98 C ALA A 9 -12.668 -9.991 -3.141 1.00 0.00 C ATOM 99 O ALA A 9 -12.175 -11.114 -3.269 1.00 0.00 O ATOM 100 CB ALA A 9 -15.175 -9.534 -3.132 1.00 0.00 C ATOM 0 H ALA A 9 -14.448 -8.095 -1.284 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.080 -10.798 -1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.282 -10.290 -3.910 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.052 -9.553 -2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.084 -8.550 -3.592 1.00 0.00 H new ATOM 106 N TRP A 10 -12.097 -8.903 -3.657 1.00 0.00 N ATOM 107 CA TRP A 10 -10.891 -8.982 -4.444 1.00 0.00 C ATOM 108 C TRP A 10 -9.685 -9.461 -3.637 1.00 0.00 C ATOM 109 O TRP A 10 -8.744 -9.991 -4.223 1.00 0.00 O ATOM 110 CB TRP A 10 -10.670 -7.636 -5.141 1.00 0.00 C ATOM 111 CG TRP A 10 -9.972 -6.515 -4.420 1.00 0.00 C ATOM 112 CD1 TRP A 10 -10.055 -6.199 -3.105 1.00 0.00 C ATOM 113 CD2 TRP A 10 -9.068 -5.528 -5.008 1.00 0.00 C ATOM 114 NE1 TRP A 10 -9.269 -5.093 -2.844 1.00 0.00 N ATOM 115 CE2 TRP A 10 -8.653 -4.626 -3.986 1.00 0.00 C ATOM 116 CE3 TRP A 10 -8.566 -5.297 -6.308 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -7.806 -3.540 -4.249 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -7.692 -4.226 -6.577 1.00 0.00 C ATOM 119 CH2 TRP A 10 -7.312 -3.346 -5.549 1.00 0.00 C ATOM 0 H TRP A 10 -12.461 -7.958 -3.537 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.011 -9.749 -5.209 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.107 -7.833 -6.053 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.649 -7.265 -5.444 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.645 -6.730 -2.373 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.158 -4.674 -1.921 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.859 -5.956 -7.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.535 -2.857 -3.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.312 -4.080 -7.577 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.643 -2.524 -5.758 1.00 0.00 H new ATOM 130 N ARG A 11 -9.706 -9.310 -2.304 1.00 0.00 N ATOM 131 CA ARG A 11 -8.640 -9.851 -1.466 1.00 0.00 C ATOM 132 C ARG A 11 -8.776 -11.351 -1.282 1.00 0.00 C ATOM 133 O ARG A 11 -7.768 -12.023 -1.057 1.00 0.00 O ATOM 134 CB ARG A 11 -8.472 -9.081 -0.139 1.00 0.00 C ATOM 135 CG ARG A 11 -6.991 -9.129 0.291 1.00 0.00 C ATOM 136 CD ARG A 11 -6.637 -8.296 1.525 1.00 0.00 C ATOM 137 NE ARG A 11 -6.840 -9.039 2.777 1.00 0.00 N ATOM 138 CZ ARG A 11 -7.886 -8.944 3.600 1.00 0.00 C ATOM 139 NH1 ARG A 11 -8.927 -8.182 3.301 1.00 0.00 N ATOM 140 NH2 ARG A 11 -7.883 -9.618 4.742 1.00 0.00 N ATOM 0 H ARG A 11 -10.443 -8.823 -1.794 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.704 -9.694 -2.002 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.794 -8.047 -0.261 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.102 -9.522 0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.720 -10.167 0.485 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.377 -8.790 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.597 -7.977 1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.247 -7.393 1.538 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.106 -9.695 3.044 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.939 -7.654 2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.717 -8.123 3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.085 -10.204 4.986 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.679 -9.550 5.376 1.00 0.00 H new ATOM 154 N CYS A 12 -9.995 -11.886 -1.287 1.00 0.00 N ATOM 155 CA CYS A 12 -10.194 -13.319 -1.254 1.00 0.00 C ATOM 156 C CYS A 12 -9.907 -13.905 -2.634 1.00 0.00 C ATOM 157 O CYS A 12 -9.228 -14.921 -2.739 1.00 0.00 O ATOM 158 CB CYS A 12 -11.598 -13.614 -0.755 1.00 0.00 C ATOM 159 SG CYS A 12 -11.999 -15.372 -0.628 1.00 0.00 S ATOM 0 H CYS A 12 -10.857 -11.341 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.501 -13.796 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.725 -13.154 0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -12.315 -13.139 -1.425 1.00 0.00 H new HETATM 164 N NH2 A 13 -10.394 -13.285 -3.697 1.00 0.00 N TER 167 NH2 A 13