USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -74:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.651 -15.152 4.906 1.00 0.00 N ATOM 2 CA GLY A 1 -16.481 -15.425 4.070 1.00 0.00 C ATOM 3 C GLY A 1 -16.065 -14.168 3.348 1.00 0.00 C ATOM 4 O GLY A 1 -16.881 -13.500 2.709 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.934 -16.021 5.402 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.416 -14.417 5.603 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.436 -14.823 4.308 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.659 -15.790 4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.712 -16.210 3.350 1.00 0.00 H new ATOM 10 N CYS A 2 -14.783 -13.838 3.455 1.00 0.00 N ATOM 11 CA CYS A 2 -14.211 -12.636 2.864 1.00 0.00 C ATOM 12 C CYS A 2 -14.128 -12.697 1.333 1.00 0.00 C ATOM 13 O CYS A 2 -13.914 -11.665 0.714 1.00 0.00 O ATOM 14 CB CYS A 2 -12.837 -12.364 3.490 1.00 0.00 C ATOM 15 SG CYS A 2 -12.821 -10.946 4.613 1.00 0.00 S ATOM 0 H CYS A 2 -14.104 -14.406 3.961 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.883 -11.807 3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.513 -13.251 4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.111 -12.195 2.694 1.00 0.00 H new ATOM 20 N CYS A 3 -14.293 -13.863 0.702 1.00 0.00 N ATOM 21 CA CYS A 3 -14.467 -14.005 -0.743 1.00 0.00 C ATOM 22 C CYS A 3 -15.789 -13.382 -1.222 1.00 0.00 C ATOM 23 O CYS A 3 -15.910 -13.066 -2.408 1.00 0.00 O ATOM 24 CB CYS A 3 -14.427 -15.492 -1.130 1.00 0.00 C ATOM 25 SG CYS A 3 -12.830 -16.328 -1.380 1.00 0.00 S ATOM 0 H CYS A 3 -14.309 -14.755 1.196 1.00 0.00 H new ATOM 0 HA CYS A 3 -13.649 -13.473 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -14.963 -16.042 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.998 -15.602 -2.052 1.00 0.00 H new ATOM 30 N SER A 4 -16.801 -13.257 -0.350 1.00 0.00 N ATOM 31 CA SER A 4 -18.152 -12.964 -0.804 1.00 0.00 C ATOM 32 C SER A 4 -18.363 -11.474 -1.075 1.00 0.00 C ATOM 33 O SER A 4 -18.721 -11.090 -2.193 1.00 0.00 O ATOM 34 CB SER A 4 -19.215 -13.563 0.133 1.00 0.00 C ATOM 35 OG SER A 4 -19.193 -13.072 1.465 1.00 0.00 O ATOM 0 H SER A 4 -16.703 -13.354 0.661 1.00 0.00 H new ATOM 0 HA SER A 4 -18.281 -13.460 -1.766 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.200 -13.371 -0.292 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.085 -14.645 0.159 1.00 0.00 H new ATOM 0 HG SER A 4 -18.431 -13.460 1.944 1.00 0.00 H new ATOM 41 N ASP A 5 -18.207 -10.631 -0.057 1.00 0.00 N ATOM 42 CA ASP A 5 -18.774 -9.297 -0.044 1.00 0.00 C ATOM 43 C ASP A 5 -17.746 -8.241 -0.461 1.00 0.00 C ATOM 44 O ASP A 5 -16.594 -8.285 -0.017 1.00 0.00 O ATOM 45 CB ASP A 5 -19.358 -9.011 1.340 1.00 0.00 C ATOM 46 CG ASP A 5 -18.318 -8.830 2.445 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.574 -9.790 2.739 1.00 0.00 O ATOM 48 OD2 ASP A 5 -18.350 -7.770 3.118 1.00 0.00 O ATOM 0 H ASP A 5 -17.679 -10.862 0.785 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.577 -9.245 -0.780 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.969 -8.110 1.283 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -20.023 -9.830 1.616 1.00 0.00 H new ATOM 53 N PRO A 6 -18.127 -7.278 -1.317 1.00 0.00 N ATOM 54 CA PRO A 6 -17.236 -6.206 -1.715 1.00 0.00 C ATOM 55 C PRO A 6 -16.916 -5.364 -0.480 1.00 0.00 C ATOM 56 O PRO A 6 -17.792 -5.083 0.338 1.00 0.00 O ATOM 57 CB PRO A 6 -17.966 -5.434 -2.814 1.00 0.00 C ATOM 58 CG PRO A 6 -19.436 -5.680 -2.495 1.00 0.00 C ATOM 59 CD PRO A 6 -19.444 -7.082 -1.897 1.00 0.00 C ATOM 0 HA PRO A 6 -16.279 -6.549 -2.109 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.721 -4.372 -2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.703 -5.800 -3.806 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.822 -4.942 -1.792 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.055 -5.622 -3.390 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.222 -7.179 -1.140 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -19.649 -7.831 -2.662 1.00 0.00 H new ATOM 67 N LEU A 7 -15.643 -5.006 -0.369 1.00 0.00 N ATOM 68 CA LEU A 7 -14.861 -4.504 0.764 1.00 0.00 C ATOM 69 C LEU A 7 -14.096 -5.634 1.465 1.00 0.00 C ATOM 70 O LEU A 7 -13.303 -5.325 2.358 1.00 0.00 O ATOM 71 CB LEU A 7 -15.624 -3.604 1.762 1.00 0.00 C ATOM 72 CG LEU A 7 -16.055 -2.257 1.151 1.00 0.00 C ATOM 73 CD1 LEU A 7 -17.085 -1.570 2.045 1.00 0.00 C ATOM 74 CD2 LEU A 7 -14.868 -1.302 0.956 1.00 0.00 C ATOM 0 H LEU A 7 -15.045 -5.070 -1.193 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.138 -3.824 0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.507 -4.134 2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.992 -3.417 2.630 1.00 0.00 H new ATOM 0 HG LEU A 7 -16.486 -2.482 0.176 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -17.378 -0.620 1.598 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -17.962 -2.209 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -16.651 -1.390 3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -15.221 -0.366 0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.400 -1.102 1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.139 -1.759 0.287 1.00 0.00 H new ATOM 86 N CYS A 8 -14.228 -6.900 1.049 1.00 0.00 N ATOM 87 CA CYS A 8 -13.231 -7.937 1.338 1.00 0.00 C ATOM 88 C CYS A 8 -12.909 -8.830 0.135 1.00 0.00 C ATOM 89 O CYS A 8 -11.801 -9.357 -0.007 1.00 0.00 O ATOM 90 CB CYS A 8 -13.616 -8.763 2.566 1.00 0.00 C ATOM 91 SG CYS A 8 -12.159 -9.451 3.405 1.00 0.00 S ATOM 0 H CYS A 8 -15.025 -7.232 0.506 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.308 -7.404 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -14.175 -8.138 3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -14.278 -9.575 2.264 1.00 0.00 H new ATOM 96 N ALA A 9 -13.870 -8.959 -0.764 1.00 0.00 N ATOM 97 CA ALA A 9 -13.870 -9.878 -1.890 1.00 0.00 C ATOM 98 C ALA A 9 -12.796 -9.598 -2.951 1.00 0.00 C ATOM 99 O ALA A 9 -12.617 -10.446 -3.823 1.00 0.00 O ATOM 100 CB ALA A 9 -15.265 -9.852 -2.504 1.00 0.00 C ATOM 0 H ALA A 9 -14.718 -8.394 -0.726 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.614 -10.867 -1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.301 -10.533 -3.355 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.997 -10.164 -1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.497 -8.841 -2.839 1.00 0.00 H new ATOM 106 N TRP A 10 -12.054 -8.481 -2.890 1.00 0.00 N ATOM 107 CA TRP A 10 -11.054 -8.072 -3.875 1.00 0.00 C ATOM 108 C TRP A 10 -10.053 -9.175 -4.208 1.00 0.00 C ATOM 109 O TRP A 10 -9.599 -9.304 -5.350 1.00 0.00 O ATOM 110 CB TRP A 10 -10.338 -6.812 -3.375 1.00 0.00 C ATOM 111 CG TRP A 10 -9.170 -7.026 -2.451 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.239 -7.468 -1.174 1.00 0.00 C ATOM 113 CD2 TRP A 10 -7.745 -6.834 -2.723 1.00 0.00 C ATOM 114 NE1 TRP A 10 -7.968 -7.561 -0.645 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.008 -7.179 -1.553 1.00 0.00 C ATOM 116 CE3 TRP A 10 -6.996 -6.390 -3.834 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -5.611 -7.068 -1.481 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -5.593 -6.275 -3.776 1.00 0.00 C ATOM 119 CH2 TRP A 10 -4.900 -6.603 -2.597 1.00 0.00 C ATOM 0 H TRP A 10 -12.142 -7.816 -2.122 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.577 -7.857 -4.807 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.989 -6.251 -4.242 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.068 -6.185 -2.863 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.151 -7.711 -0.648 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.765 -7.875 0.304 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.510 -6.133 -4.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.088 -7.338 -0.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.046 -5.933 -4.642 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.826 -6.497 -2.551 1.00 0.00 H new ATOM 130 N ARG A 11 -9.739 -9.985 -3.201 1.00 0.00 N ATOM 131 CA ARG A 11 -8.879 -11.154 -3.270 1.00 0.00 C ATOM 132 C ARG A 11 -9.109 -12.016 -2.027 1.00 0.00 C ATOM 133 O ARG A 11 -8.177 -12.649 -1.534 1.00 0.00 O ATOM 134 CB ARG A 11 -7.405 -10.715 -3.450 1.00 0.00 C ATOM 135 CG ARG A 11 -6.710 -11.552 -4.530 1.00 0.00 C ATOM 136 CD ARG A 11 -6.542 -13.030 -4.158 1.00 0.00 C ATOM 137 NE ARG A 11 -6.044 -13.803 -5.302 1.00 0.00 N ATOM 138 CZ ARG A 11 -4.797 -13.831 -5.773 1.00 0.00 C ATOM 139 NH1 ARG A 11 -3.825 -13.157 -5.167 1.00 0.00 N ATOM 140 NH2 ARG A 11 -4.525 -14.526 -6.870 1.00 0.00 N ATOM 0 H ARG A 11 -10.102 -9.830 -2.260 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.124 -11.766 -4.138 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.367 -9.660 -3.722 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.873 -10.820 -2.505 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.283 -11.483 -5.454 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.728 -11.124 -4.731 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.849 -13.122 -3.322 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.497 -13.437 -3.827 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.727 -14.382 -5.790 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.029 -12.610 -4.331 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.875 -13.187 -5.538 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.268 -15.035 -7.348 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.573 -14.551 -7.235 1.00 0.00 H new ATOM 154 N CYS A 12 -10.339 -12.014 -1.500 1.00 0.00 N ATOM 155 CA CYS A 12 -10.782 -12.937 -0.464 1.00 0.00 C ATOM 156 C CYS A 12 -10.148 -12.554 0.878 1.00 0.00 C ATOM 157 O CYS A 12 -9.665 -13.400 1.625 1.00 0.00 O ATOM 158 CB CYS A 12 -10.559 -14.393 -0.899 1.00 0.00 C ATOM 159 SG CYS A 12 -11.501 -15.641 0.003 1.00 0.00 S ATOM 0 H CYS A 12 -11.063 -11.357 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.859 -12.857 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.804 -14.477 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.498 -14.623 -0.798 1.00 0.00 H new