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+ -121:sc= 0.117 (180deg=0) USER MOD Single : A 4 SER OG : rot 70:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.994 -15.514 5.693 1.00 0.00 N ATOM 2 CA GLY A 1 -15.921 -15.419 4.693 1.00 0.00 C ATOM 3 C GLY A 1 -15.786 -13.998 4.180 1.00 0.00 C ATOM 4 O GLY A 1 -16.503 -13.106 4.628 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.602 -15.863 6.591 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.415 -14.575 5.841 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.725 -16.172 5.356 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.978 -15.742 5.133 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.132 -16.092 3.862 1.00 0.00 H new ATOM 10 N CYS A 2 -14.858 -13.765 3.252 1.00 0.00 N ATOM 11 CA CYS A 2 -14.625 -12.465 2.648 1.00 0.00 C ATOM 12 C CYS A 2 -14.306 -12.535 1.145 1.00 0.00 C ATOM 13 O CYS A 2 -13.968 -11.519 0.554 1.00 0.00 O ATOM 14 CB CYS A 2 -13.549 -11.728 3.456 1.00 0.00 C ATOM 15 SG CYS A 2 -14.153 -10.188 4.183 1.00 0.00 S ATOM 0 H CYS A 2 -14.238 -14.493 2.896 1.00 0.00 H new ATOM 0 HA CYS A 2 -15.553 -11.894 2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -13.186 -12.381 4.249 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.700 -11.510 2.808 1.00 0.00 H new ATOM 20 N CYS A 3 -14.396 -13.695 0.485 1.00 0.00 N ATOM 21 CA CYS A 3 -14.554 -13.747 -0.976 1.00 0.00 C ATOM 22 C CYS A 3 -15.908 -13.172 -1.404 1.00 0.00 C ATOM 23 O CYS A 3 -16.084 -12.705 -2.529 1.00 0.00 O ATOM 24 CB CYS A 3 -14.474 -15.189 -1.465 1.00 0.00 C ATOM 25 SG CYS A 3 -13.016 -16.156 -1.007 1.00 0.00 S ATOM 0 H CYS A 3 -14.362 -14.609 0.936 1.00 0.00 H new ATOM 0 HA CYS A 3 -13.751 -13.153 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -15.354 -15.716 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.540 -15.178 -2.553 1.00 0.00 H new ATOM 30 N SER A 4 -16.885 -13.300 -0.514 1.00 0.00 N ATOM 31 CA SER A 4 -18.299 -13.241 -0.800 1.00 0.00 C ATOM 32 C SER A 4 -18.851 -11.821 -0.877 1.00 0.00 C ATOM 33 O SER A 4 -19.670 -11.522 -1.747 1.00 0.00 O ATOM 34 CB SER A 4 -18.990 -14.084 0.264 1.00 0.00 C ATOM 35 OG SER A 4 -18.490 -13.863 1.585 1.00 0.00 O ATOM 0 H SER A 4 -16.694 -13.456 0.476 1.00 0.00 H new ATOM 0 HA SER A 4 -18.492 -13.638 -1.797 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.058 -13.869 0.248 1.00 0.00 H new ATOM 0 HB3 SER A 4 -18.874 -15.138 0.012 1.00 0.00 H new ATOM 0 HG SER A 4 -18.753 -12.969 1.889 1.00 0.00 H new ATOM 41 N ASP A 5 -18.450 -10.951 0.040 1.00 0.00 N ATOM 42 CA ASP A 5 -19.008 -9.631 0.262 1.00 0.00 C ATOM 43 C ASP A 5 -17.960 -8.549 -0.020 1.00 0.00 C ATOM 44 O ASP A 5 -16.756 -8.815 0.059 1.00 0.00 O ATOM 45 CB ASP A 5 -19.629 -9.560 1.663 1.00 0.00 C ATOM 46 CG ASP A 5 -18.864 -10.281 2.768 1.00 0.00 C ATOM 47 OD1 ASP A 5 -19.020 -11.528 2.847 1.00 0.00 O ATOM 48 OD2 ASP A 5 -18.162 -9.607 3.555 1.00 0.00 O ATOM 0 H ASP A 5 -17.686 -11.162 0.681 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.818 -9.438 -0.441 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.729 -8.511 1.942 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -20.636 -9.975 1.614 1.00 0.00 H new ATOM 53 N PRO A 6 -18.393 -7.332 -0.397 1.00 0.00 N ATOM 54 CA PRO A 6 -17.503 -6.311 -0.923 1.00 0.00 C ATOM 55 C PRO A 6 -16.522 -5.794 0.128 1.00 0.00 C ATOM 56 O PRO A 6 -16.629 -6.071 1.326 1.00 0.00 O ATOM 57 CB PRO A 6 -18.412 -5.204 -1.471 1.00 0.00 C ATOM 58 CG PRO A 6 -19.733 -5.396 -0.741 1.00 0.00 C ATOM 59 CD PRO A 6 -19.777 -6.901 -0.521 1.00 0.00 C ATOM 0 HA PRO A 6 -16.865 -6.716 -1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.993 -4.216 -1.280 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.539 -5.293 -2.550 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.759 -4.848 0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.578 -5.049 -1.335 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.344 -7.147 0.377 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.268 -7.402 -1.355 1.00 0.00 H new ATOM 67 N LEU A 7 -15.559 -5.012 -0.357 1.00 0.00 N ATOM 68 CA LEU A 7 -14.398 -4.432 0.315 1.00 0.00 C ATOM 69 C LEU A 7 -13.326 -5.459 0.635 1.00 0.00 C ATOM 70 O LEU A 7 -12.189 -5.078 0.899 1.00 0.00 O ATOM 71 CB LEU A 7 -14.774 -3.601 1.560 1.00 0.00 C ATOM 72 CG LEU A 7 -14.545 -2.111 1.301 1.00 0.00 C ATOM 73 CD1 LEU A 7 -15.253 -1.277 2.369 1.00 0.00 C ATOM 74 CD2 LEU A 7 -13.053 -1.754 1.277 1.00 0.00 C ATOM 0 H LEU A 7 -15.576 -4.740 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 7 -13.967 -3.739 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.819 -3.775 1.818 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.177 -3.923 2.413 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.960 -1.885 0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -15.083 -0.218 2.175 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.323 -1.484 2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.858 -1.534 3.352 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.937 -0.686 1.090 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.603 -2.005 2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.557 -2.317 0.486 1.00 0.00 H new ATOM 86 N CYS A 8 -13.647 -6.747 0.572 1.00 0.00 N ATOM 87 CA CYS A 8 -12.697 -7.828 0.797 1.00 0.00 C ATOM 88 C CYS A 8 -12.719 -8.892 -0.289 1.00 0.00 C ATOM 89 O CYS A 8 -11.707 -9.566 -0.502 1.00 0.00 O ATOM 90 CB CYS A 8 -12.883 -8.408 2.190 1.00 0.00 C ATOM 91 SG CYS A 8 -14.527 -9.047 2.554 1.00 0.00 S ATOM 0 H CYS A 8 -14.590 -7.073 0.360 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.697 -7.398 0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.161 -9.213 2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -12.643 -7.636 2.921 1.00 0.00 H new ATOM 96 N ALA A 9 -13.811 -8.942 -1.046 1.00 0.00 N ATOM 97 CA ALA A 9 -13.998 -9.827 -2.187 1.00 0.00 C ATOM 98 C ALA A 9 -12.833 -9.719 -3.167 1.00 0.00 C ATOM 99 O ALA A 9 -12.409 -10.741 -3.703 1.00 0.00 O ATOM 100 CB ALA A 9 -15.330 -9.533 -2.875 1.00 0.00 C ATOM 0 H ALA A 9 -14.619 -8.344 -0.874 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.021 -10.854 -1.823 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.456 -10.202 -3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.146 -9.687 -2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.340 -8.500 -3.222 1.00 0.00 H new ATOM 106 N TRP A 10 -12.258 -8.522 -3.329 1.00 0.00 N ATOM 107 CA TRP A 10 -11.102 -8.235 -4.162 1.00 0.00 C ATOM 108 C TRP A 10 -9.875 -9.119 -3.913 1.00 0.00 C ATOM 109 O TRP A 10 -8.995 -9.168 -4.773 1.00 0.00 O ATOM 110 CB TRP A 10 -10.744 -6.752 -4.000 1.00 0.00 C ATOM 111 CG TRP A 10 -9.885 -6.373 -2.837 1.00 0.00 C ATOM 112 CD1 TRP A 10 -10.281 -6.358 -1.548 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.508 -5.885 -2.838 1.00 0.00 C ATOM 114 NE1 TRP A 10 -9.239 -5.943 -0.749 1.00 0.00 N ATOM 115 CE2 TRP A 10 -8.127 -5.612 -1.492 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.560 -5.594 -3.840 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.873 -5.075 -1.161 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.314 -5.027 -3.516 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.964 -4.767 -2.182 1.00 0.00 C ATOM 0 H TRP A 10 -12.610 -7.690 -2.855 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.392 -8.469 -5.186 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.241 -6.426 -4.910 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.674 -6.187 -3.930 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.265 -6.630 -1.196 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.285 -5.887 0.268 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.794 -5.810 -4.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.611 -4.901 -0.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.617 -4.788 -4.305 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.004 -4.334 -1.945 1.00 0.00 H new ATOM 130 N ARG A 11 -9.824 -9.843 -2.792 1.00 0.00 N ATOM 131 CA ARG A 11 -8.702 -10.693 -2.414 1.00 0.00 C ATOM 132 C ARG A 11 -9.117 -11.683 -1.321 1.00 0.00 C ATOM 133 O ARG A 11 -8.296 -12.070 -0.491 1.00 0.00 O ATOM 134 CB ARG A 11 -7.514 -9.805 -1.967 1.00 0.00 C ATOM 135 CG ARG A 11 -6.163 -10.505 -2.177 1.00 0.00 C ATOM 136 CD ARG A 11 -5.788 -10.559 -3.665 1.00 0.00 C ATOM 137 NE ARG A 11 -4.608 -11.401 -3.889 1.00 0.00 N ATOM 138 CZ ARG A 11 -3.330 -11.035 -3.793 1.00 0.00 C ATOM 139 NH1 ARG A 11 -2.989 -9.826 -3.362 1.00 0.00 N ATOM 140 NH2 ARG A 11 -2.389 -11.909 -4.122 1.00 0.00 N ATOM 0 H ARG A 11 -10.581 -9.852 -2.109 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.385 -11.284 -3.274 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.529 -8.870 -2.527 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.629 -9.548 -0.914 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.387 -9.976 -1.623 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.209 -11.517 -1.774 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.629 -10.948 -4.240 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.592 -9.551 -4.029 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.785 -12.372 -4.146 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.711 -9.157 -3.097 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.005 -9.567 -3.296 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.649 -12.842 -4.442 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.405 -11.648 -4.055 1.00 0.00 H new ATOM 154 N CYS A 12 -10.370 -12.149 -1.359 1.00 0.00 N ATOM 155 CA CYS A 12 -10.962 -13.063 -0.383 1.00 0.00 C ATOM 156 C CYS A 12 -10.692 -12.672 1.075 1.00 0.00 C ATOM 157 O CYS A 12 -10.593 -13.530 1.949 1.00 0.00 O ATOM 158 CB CYS A 12 -10.522 -14.503 -0.700 1.00 0.00 C ATOM 159 SG CYS A 12 -11.450 -15.332 -2.012 1.00 0.00 S ATOM 0 H CYS A 12 -11.022 -11.889 -2.099 1.00 0.00 H new ATOM 0 HA CYS A 12 -12.045 -12.993 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.468 -14.489 -0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.604 -15.098 0.210 1.00 0.00 H new