USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 GLY N :NH3+ -109:sc= 0.0725 (180deg=0) USER MOD Single : A 4 SER OG : rot -92:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.175 -17.046 3.643 1.00 0.00 N ATOM 2 CA GLY A 1 -14.921 -16.287 3.550 1.00 0.00 C ATOM 3 C GLY A 1 -15.102 -14.979 2.793 1.00 0.00 C ATOM 4 O GLY A 1 -16.159 -14.725 2.205 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.523 -17.023 4.623 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.885 -16.622 3.013 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.006 -18.032 3.359 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.549 -16.077 4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.166 -16.894 3.050 1.00 0.00 H new ATOM 10 N CYS A 2 -14.055 -14.151 2.789 1.00 0.00 N ATOM 11 CA CYS A 2 -14.055 -12.761 2.349 1.00 0.00 C ATOM 12 C CYS A 2 -14.473 -12.536 0.900 1.00 0.00 C ATOM 13 O CYS A 2 -14.881 -11.427 0.580 1.00 0.00 O ATOM 14 CB CYS A 2 -12.656 -12.166 2.545 1.00 0.00 C ATOM 15 SG CYS A 2 -12.500 -11.061 3.954 1.00 0.00 S ATOM 0 H CYS A 2 -13.135 -14.453 3.111 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.808 -12.268 2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -11.942 -12.982 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.377 -11.623 1.642 1.00 0.00 H new ATOM 20 N CYS A 3 -14.372 -13.524 0.006 1.00 0.00 N ATOM 21 CA CYS A 3 -14.851 -13.390 -1.370 1.00 0.00 C ATOM 22 C CYS A 3 -16.386 -13.250 -1.475 1.00 0.00 C ATOM 23 O CYS A 3 -16.938 -13.447 -2.555 1.00 0.00 O ATOM 24 CB CYS A 3 -14.265 -14.484 -2.262 1.00 0.00 C ATOM 25 SG CYS A 3 -12.485 -14.312 -2.603 1.00 0.00 S ATOM 0 H CYS A 3 -13.959 -14.433 0.215 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.476 -12.441 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -14.439 -15.451 -1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.804 -14.490 -3.209 1.00 0.00 H new ATOM 30 N SER A 4 -17.087 -12.989 -0.368 1.00 0.00 N ATOM 31 CA SER A 4 -18.513 -12.741 -0.312 1.00 0.00 C ATOM 32 C SER A 4 -18.774 -11.228 -0.319 1.00 0.00 C ATOM 33 O SER A 4 -19.270 -10.702 -1.313 1.00 0.00 O ATOM 34 CB SER A 4 -19.115 -13.500 0.872 1.00 0.00 C ATOM 35 OG SER A 4 -18.412 -13.286 2.087 1.00 0.00 O ATOM 0 H SER A 4 -16.647 -12.945 0.551 1.00 0.00 H new ATOM 0 HA SER A 4 -19.022 -13.126 -1.196 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.153 -13.195 1.001 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.122 -14.566 0.646 1.00 0.00 H new ATOM 0 HG SER A 4 -17.728 -13.980 2.196 1.00 0.00 H new ATOM 41 N ASP A 5 -18.443 -10.511 0.760 1.00 0.00 N ATOM 42 CA ASP A 5 -18.656 -9.079 0.871 1.00 0.00 C ATOM 43 C ASP A 5 -17.662 -8.330 -0.016 1.00 0.00 C ATOM 44 O ASP A 5 -16.453 -8.541 0.106 1.00 0.00 O ATOM 45 CB ASP A 5 -18.555 -8.600 2.326 1.00 0.00 C ATOM 46 CG ASP A 5 -17.292 -9.003 3.092 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.132 -10.222 3.330 1.00 0.00 O ATOM 48 OD2 ASP A 5 -16.571 -8.109 3.592 1.00 0.00 O ATOM 0 H ASP A 5 -18.014 -10.923 1.589 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.668 -8.863 0.530 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -18.626 -7.512 2.333 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -19.420 -8.979 2.871 1.00 0.00 H new ATOM 53 N PRO A 6 -18.125 -7.419 -0.893 1.00 0.00 N ATOM 54 CA PRO A 6 -17.266 -6.767 -1.878 1.00 0.00 C ATOM 55 C PRO A 6 -16.215 -5.847 -1.255 1.00 0.00 C ATOM 56 O PRO A 6 -15.227 -5.507 -1.914 1.00 0.00 O ATOM 57 CB PRO A 6 -18.214 -6.038 -2.828 1.00 0.00 C ATOM 58 CG PRO A 6 -19.427 -5.738 -1.953 1.00 0.00 C ATOM 59 CD PRO A 6 -19.499 -6.966 -1.047 1.00 0.00 C ATOM 0 HA PRO A 6 -16.661 -7.500 -2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.766 -5.125 -3.221 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.480 -6.657 -3.685 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.296 -4.820 -1.381 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.334 -5.618 -2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.940 -6.716 -0.082 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.121 -7.744 -1.490 1.00 0.00 H new ATOM 67 N LEU A 7 -16.338 -5.580 0.044 1.00 0.00 N ATOM 68 CA LEU A 7 -15.424 -4.783 0.834 1.00 0.00 C ATOM 69 C LEU A 7 -14.137 -5.570 1.073 1.00 0.00 C ATOM 70 O LEU A 7 -13.104 -4.955 1.326 1.00 0.00 O ATOM 71 CB LEU A 7 -16.061 -4.509 2.209 1.00 0.00 C ATOM 72 CG LEU A 7 -17.213 -3.488 2.231 1.00 0.00 C ATOM 73 CD1 LEU A 7 -18.496 -3.982 1.552 1.00 0.00 C ATOM 74 CD2 LEU A 7 -17.541 -3.152 3.690 1.00 0.00 C ATOM 0 H LEU A 7 -17.120 -5.935 0.594 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.212 -3.853 0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.431 -5.453 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.281 -4.160 2.885 1.00 0.00 H new ATOM 0 HG LEU A 7 -16.870 -2.619 1.670 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -19.260 -3.206 1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -18.289 -4.211 0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -18.852 -4.880 2.057 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -18.356 -2.429 3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -17.840 -4.060 4.214 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -16.660 -2.728 4.173 1.00 0.00 H new ATOM 86 N CYS A 8 -14.164 -6.901 0.939 1.00 0.00 N ATOM 87 CA CYS A 8 -13.010 -7.777 1.113 1.00 0.00 C ATOM 88 C CYS A 8 -12.748 -8.664 -0.110 1.00 0.00 C ATOM 89 O CYS A 8 -11.672 -9.266 -0.238 1.00 0.00 O ATOM 90 CB CYS A 8 -13.235 -8.607 2.376 1.00 0.00 C ATOM 91 SG CYS A 8 -11.759 -9.393 3.069 1.00 0.00 S ATOM 0 H CYS A 8 -15.016 -7.408 0.700 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.113 -7.167 1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.674 -7.964 3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.967 -9.383 2.153 1.00 0.00 H new ATOM 96 N ALA A 9 -13.719 -8.745 -1.018 1.00 0.00 N ATOM 97 CA ALA A 9 -13.781 -9.794 -2.019 1.00 0.00 C ATOM 98 C ALA A 9 -12.647 -9.788 -3.037 1.00 0.00 C ATOM 99 O ALA A 9 -12.380 -10.851 -3.601 1.00 0.00 O ATOM 100 CB ALA A 9 -15.130 -9.789 -2.747 1.00 0.00 C ATOM 0 H ALA A 9 -14.488 -8.077 -1.075 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.663 -10.715 -1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.145 -10.586 -3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.933 -9.949 -2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.273 -8.828 -3.242 1.00 0.00 H new ATOM 106 N TRP A 10 -11.963 -8.664 -3.279 1.00 0.00 N ATOM 107 CA TRP A 10 -10.942 -8.578 -4.314 1.00 0.00 C ATOM 108 C TRP A 10 -9.796 -9.576 -4.114 1.00 0.00 C ATOM 109 O TRP A 10 -9.103 -9.966 -5.060 1.00 0.00 O ATOM 110 CB TRP A 10 -10.438 -7.131 -4.383 1.00 0.00 C ATOM 111 CG TRP A 10 -9.313 -6.709 -3.475 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.223 -6.914 -2.138 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.110 -5.966 -3.841 1.00 0.00 C ATOM 114 NE1 TRP A 10 -8.040 -6.376 -1.664 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.336 -5.747 -2.665 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.606 -5.425 -5.046 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.146 -5.005 -2.681 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.404 -4.690 -5.077 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.681 -4.467 -3.892 1.00 0.00 C ATOM 0 H TRP A 10 -12.105 -7.796 -2.763 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.391 -8.857 -5.267 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.123 -6.940 -5.409 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.286 -6.476 -4.183 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.962 -7.420 -1.535 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.729 -6.438 -0.695 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.155 -5.578 -5.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.591 -4.848 -1.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.037 -4.297 -6.014 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.772 -3.884 -3.913 1.00 0.00 H new ATOM 130 N ARG A 11 -9.580 -10.010 -2.873 1.00 0.00 N ATOM 131 CA ARG A 11 -8.454 -10.845 -2.499 1.00 0.00 C ATOM 132 C ARG A 11 -8.751 -11.462 -1.140 1.00 0.00 C ATOM 133 O ARG A 11 -8.099 -11.122 -0.153 1.00 0.00 O ATOM 134 CB ARG A 11 -7.158 -9.989 -2.531 1.00 0.00 C ATOM 135 CG ARG A 11 -5.876 -10.841 -2.538 1.00 0.00 C ATOM 136 CD ARG A 11 -4.868 -10.405 -3.616 1.00 0.00 C ATOM 137 NE ARG A 11 -4.092 -9.214 -3.232 1.00 0.00 N ATOM 138 CZ ARG A 11 -4.179 -7.970 -3.725 1.00 0.00 C ATOM 139 NH1 ARG A 11 -5.167 -7.599 -4.529 1.00 0.00 N ATOM 140 NH2 ARG A 11 -3.250 -7.078 -3.420 1.00 0.00 N ATOM 0 H ARG A 11 -10.196 -9.784 -2.092 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.298 -11.666 -3.199 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.170 -9.353 -3.416 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.144 -9.328 -1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.401 -10.780 -1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.142 -11.886 -2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.183 -11.228 -3.819 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.403 -10.200 -4.543 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.399 -9.353 -2.496 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.891 -8.269 -4.790 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.203 -6.644 -4.886 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.473 -7.338 -2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.311 -6.130 -3.792 1.00 0.00 H new ATOM 154 N CYS A 12 -9.753 -12.348 -1.059 1.00 0.00 N ATOM 155 CA CYS A 12 -9.788 -13.272 0.069 1.00 0.00 C ATOM 156 C CYS A 12 -8.572 -14.196 -0.036 1.00 0.00 C ATOM 157 O CYS A 12 -7.822 -14.385 0.916 1.00 0.00 O ATOM 158 CB CYS A 12 -11.118 -14.028 0.149 1.00 0.00 C ATOM 159 SG CYS A 12 -11.512 -15.281 -1.100 1.00 0.00 S ATOM 0 H CYS A 12 -10.515 -12.440 -1.730 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.729 -12.721 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.158 -14.515 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -11.916 -13.286 0.130 1.00 0.00 H new